Highlights of Group on Shock Compression of Condensed Matter (GSCCM) Talks @ APS 2020 March Meeting
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TABLE : Group on Shock Compression of Condensed Matter (GSCCM)
| Title | Authors | Highlight | Session | |
|---|---|---|---|---|
| 1 | Complex loading experiments to study multiphase strength in Cerium | Jensen, Brian | In this work, complex loading experiments were analyzed to examine the strength of cerium shocked to stress states that span the low-pressure phase transition up toward the melt boundary. | Session 1: Dynamic Compression: Experiments |
| 2 | Direct Temperature Measurement of Laser-compressed Matter using inelastic X-ray Scattering | McBride, Emma | We use the principle of detailed balance to determine temperature directly, from the bulk sample probed by the X-ray beam. | Session 1: Dynamic Compression: Experiments |
| 3 | Toward predictive pulsed power loss estimates to ensure dynamic materials properties experiment success | Porwitzky, Andrew; Hutsel, Brian | We present the state of this effort and some of the challenges inherent in the use of the ion loss model. | Session 1: Dynamic Compression: Experiments |
| 4 | Electrical Conductivity of Tin Under Shock Conditions | Crum, Ryan; Akin, Minta; Brantley, David; Chau, Ricky | We introduce a means to study the electrical conductivity of metals, in this study tin, with an easily accessed melt boundary between 45 and 70 GPa on the principal Hugoniot. | Session 1: Dynamic Compression: Experiments |
| 5 | Shock Driven Dynamics on the Benchtop: Generation and Characterization with Imaging and Spectroscopy | Martynowych, Dmitro; Lem, Jet; Nelson, Keith | We have developed a benchtop platform to generate shockwaves in materials and monitor the ensuing material response and chemistry. | Session 1: Dynamic Compression: Experiments |
| 6 | Determining an orientation relationship for the diffusionless hcp-bcc phase transition in Mg under dynamic loading | Beason, Matthew; Jensen, Brian | This presentation reports on experiments performed at the Dynamic Compression Sector (DCS) on the hcp-bcc phase transition of Mg. | Session 1: Dynamic Compression: Experiments |
| 7 | Cellular Structures Imaged in the Detonation Front of Pure Liquid Nitromethane | Nissen, Erin; Bhowmick, Mithun; Dlott, Dana | We developed a tabletop compression microscope, which uses laser driven flyer plates to generate 4-ns duration planar shocks in tiny cuvettes filled with the high explosive nitromethane. | Session 1: Dynamic Compression: Experiments |
| 8 | Molecular Influence in Microparticle Impact Response of Elastomers | Veysset, David; Sun, Yuchen; Wu, You-Chi; Kooi, Steven; Swager, Timothy; Nelson, Keith; Hsieh, Alex | In this work, we present impact measurements of laser-launched supersonic micro-particle impacts on polyurea and polyurethane elastomers. | Session 1: Dynamic Compression: Experiments |
| 9 | Hot Spot and Reaction Temperature of Insensitive High Explosives using Time-Resolved Optical Pyrometry | Akhtar, Meysam; Dlott, Dana | We have developed methods to mass-produce tiny well-characterized PBX charges in arrays with hundreds of charges. | Session 1: Dynamic Compression: Experiments |
| 10 | High-speed X-ray Phase Contrast Imaging Analysis of Microscale Shock Response of a Mock Additively Manufactured Energetic Material | Wagner, Karla; Boddorff, Andrew; Keyhani, Amirreza; Kennedy, Gregory; Montaigne, Didier; Zhou, Min; Thadhani, Naresh | By tracking displacement of the shock front and features behind it, we can determine shock velocity and particle velocity. | Session 1: Dynamic Compression: Experiments |
| 11 | Quantitative Assessment of the Interior Deformation of an Additively Manufactured Energetic Material Simulant under Shock Loading | Keyhani, Amirreza; Wagner, Karla; Boddorff, Andrew; Thadhani, Naresh; Zhou, Min | Quantitative Assessment of the Interior Deformation of an Additively Manufactured Energetic Material Simulant under Shock Loading | Session 1: Dynamic Compression: Experiments |
| 12 | Inferring 3D Behavior of Dynamically Compressed Granular Materials from X-ray Tomography and Dynamic Radiography Measurements | Gupta, Adyota; Ramesh, Kaliat; Hurley, Ryan | I will present the results of recent shock compression experiments performed on granular materials composed of spherical and angular particles at the Dynamic Compression Sector (DCS) of the Advanced Photon Source (APS). | Session 1: Dynamic Compression: Experiments |
| 13 | Deviation from classical laws in shock-driven gas mixtures at moderate Mach numbers. | Vorobieff, Peter; Silva, Humberto; White, Caleb; Wayne, Patrick | We conducted a series of experiments where planar shocks propagated through mixtures of helium and sulfur hexafluoride. | Session 1: Dynamic Compression: Experiments |
| 14 | Single shot metrology of shocked dynamic parameters for transparent materials | Zhong, Zhicheng; Jiang, Hao; Liu, Shiyuan | Here, we proposed a modified shock etalon method to measure the shocked dynamic parameters of transparent materials. | Session 1: Dynamic Compression: Experiments |
| 15 | Detonation-induced transformation of graphite to hexagonal diamond. | Stavrou, Elissaios; Bagge-Hansen, Michael; Hammons, Joshua; Shaw, William; Bassett, Will; Bastea, Sorin; Lauderbach, Lisa; Hodgin, Ralph; Perez-Marty, Nicholas; Nelms, Matt; Kroonblawd, Matthew; Steele, Brad; Singh, Saransh; Sinclair, Nicholas; Li, Yuelin; Das, Pinaki; Schuman, Adam; Fezzaa, Kamel; Deriy, Alex; Bunt, Thomas; Leininger, Lara; Willey, Trevor | Here we explore the structural evolution of highly oriented pyrolytic graphite (HOPG) under detonation-induced shock conditions using in situ synchrotron X-ray diffraction in the ns time scale. | Session 2: Materials in Extremes: Carbon and Related Materials at Extreme Conditions |
| 16 | Kinetics of carbon clustering in detonation of high explosives: Particle growth along hydrodynamic streamlines | Velizhanin, Kirill | In this talk, we will discuss recent direct experimental observations of carbon cluster growth in detonation of high explosives, based on time-resolved small-angle X-ray scattering (TR-SAXS). | Session 2: Materials in Extremes: Carbon and Related Materials at Extreme Conditions |
| 17 | Morphological evaluation of nanophase carbons recovered from deflagrated vs. detonated PBX 9502 | Firestone, Millicent; Diouf, Sokhna; Sheehe, Suzanne | Morphological evaluation of nanophase carbons recovered from deflagrated vs. detonated PBX 9502 | Session 2: Materials in Extremes: Carbon and Related Materials at Extreme Conditions |
| 18 | Probing metastability of carbon at high pressures by predictive first-principles simulations | Williams, Ashley; Nguyen-Cong, Kien; Willman, Jonathan; Oleynik, Ivan | Previous hydrostatic studies demonstrate the stability of diamond and the absence of any other phase of carbon at pressures up to 1 TPa. | Session 2: Materials in Extremes: Carbon and Related Materials at Extreme Conditions |
| 19 | Bottom up molecular doping approach to synthesizing HPHT color centers in nanostructured diamond | Ganas, Abbie; Crane, Matthew; Beck, Ryan; Petrone, Alessio; Huang, Yue; Stroud, Rhonda; Li, Xiaosong; Pauzauskie, Peter | Our work describes a molecular approach to dope diamond nanocrystals with silicon heteroatoms at extreme temperature (>1800K) and pressure (>15 GPa) conditions using argon as a near-hydrostatic pressure medium. | Session 2: Materials in Extremes: Carbon and Related Materials at Extreme Conditions |
| 20 | Facile diamond synthesis from lower diamondoids | Park, Sulgiye; Abate, Iwnetim; Liu, Jin; Wang, Chenxu; Dahl, Jeremy; Carlson, Robert; Liuxiang, Yang; Prakapenka, Vitali; Greenberg, Eran; Devereaux, Thomas; Jia, Chunjing; Ewing, Rodney C.; Mao, Wendy; Lin, Yu | In this talk, I discuss the use of diamondoids (diamond-like hydrocarbons) as promising precursors for laser-induced high-pressure, high-temperature diamond synthesis. | Session 2: Materials in Extremes: Carbon and Related Materials at Extreme Conditions |
| 21 | First-principles phase diagram of carbon at extreme conditions | Nguyen-Cong, Kien; Belonoshko, Anatoly; Oleynik, Ivan | We present results of first-principles molecular dynamics simulations of thermodynamic properties of carbon at high temperatures and pressures, which are performed with the goal of constructing an accurate phase diagram of carbon. | Session 2: Materials in Extremes: Carbon and Related Materials at Extreme Conditions |
| 22 | Color center qubit formation by local electronic excitation | Schenkel, Thomas; Persaud, Arun; Ji, Qing; Steinke, Sven; Bin, Jianhui; Bulanov, Stepan | We report on mechanisms underlying NV-center formation with swift heavy ions, our search for rare-earth color centers in diamond and new capabilities that we are developing for color center formation far from equilibrium using intense, local pulses of ions and lasers [1-3]. | Session 2: Materials in Extremes: Carbon and Related Materials at Extreme Conditions |
| 23 | Probing the strain field and structural variation in shock-produced amorphous silicon by scanning nano-probe electron diffraction | Zhao, Shiteng; Hahn, Eric; Remington, Bruce; Ophus, Colin; Savitzky, Benjamin; Wehrenberg, Christopher; Meyers, Marc; Minor, Andrew | We use a newly developed scanning nano-probe electron diffraction technique to tackle this question. | Session 2: Materials in Extremes: Carbon and Related Materials at Extreme Conditions |
| 24 | Computer Simulations and Experimental Studies on Transition Metal Borides to 390 GPa | Vohra, Yogesh; Burrage, Kaleb; Perreault, Christopher; Samudrala, Gopi; Lin, Chia-Min; Chen, Cheng-Chien; Velisavljevic, Nenad | We will present a comparison of experimental shear strength and equation of state with the elastic constants from DFT calculations up to the highest pressure under study. | Session 2: Materials in Extremes: Carbon and Related Materials at Extreme Conditions |
| 25 | Thermal stability of silicon carbide | Wang, Yuejian | By the comparison, we found that this material is the most stable material, among the other three strong materials (diamond, moissanite, and alfa silicon nitride), in terms of the yielding under high pressure and temperature conditions. | Session 2: Materials in Extremes: Carbon and Related Materials at Extreme Conditions |
| 26 | On the strain-rate dependence of dynamic tensile strength in single and nanocrystallie SiC | Li, Wanghui; Hahn, Eric; Yao, Xiaohu; Germann, Timothy; Feng, Biao; Zhang, Xiaoqing | A quasi-isentropic loading method is used to evaluate the strain rate to over six-order from 10 7 to 10 12 s -1. | Session 2: Materials in Extremes: Carbon and Related Materials at Extreme Conditions |
| 27 | High pressure forms of aqueous carbon | Stolte, Nore; Chen, Zixin; Pan, Ding | We found that carbonic acid can be the most abundant carbon species in aqueous CO 2 solutions at ∼10 GPa and 1000 K. | Session 2: Materials in Extremes: Carbon and Related Materials at Extreme Conditions |
| 28 | Shockwave diode: A new direction in shock physics | Branch, Brittany; Spowart, Jonathan; Abbott, Andrew; Frank, Geoffrey; Lacina, David; Neel, Christopher | This work offers a breakthrough in materials technology for the development of protection structures that are important for a broad range of applications and have been a long sought-after goal in shock research. | Session 3: Materials in Extremes: Dynamic Compression |
| 29 | Iron Response in Extreme Compression and Tension Regimes: Complementary NIF and Janus Experiments | Righi, Gaia | Iron Response in Extreme Compression and Tension Regimes: Complementary NIF and Janus Experiments | Session 3: Materials in Extremes: Dynamic Compression |
| 30 | Particle-based studies in support of high-power laser experiments to study metal ejecta interactions | Haxhimali, Tomorr; Echeverria, Marco; Najjar, Fady; Tzeferacos, Petros; Ali, Suzanne; Park, Hye-Sook; Eggert, Jon; Morgan, Brandon; Ping, Yuan; Rinderknecht, Hans; Saunders, Alison | We present results from particle-based dynamics at atomistic as well as macro-scale simulation studies of the ejecta formation in the presence of grooves at the free surface as a result of a shock wave created at the ablator-metal interface. | Session 3: Materials in Extremes: Dynamic Compression |
| 31 | Lattice dynamics of laser-driven compressed Al studied with ultrafast electron diffraction | Mo, Mianzhen; Tang, Minxue; Chen, Zhijiang; Shen, Xiaozhe; Peterson, John Ryan; Frost, Mungo; Kozina, Michael; Reid, Alex; Descamps, Adrien; E, Juncheng; Li, Renkai; Luo, Sheng-Nian; Wang, Xijie; Glenzer, Siegfried | Here we report the study on elastic-to-plastic strain transition in dynamically compressed Al using the technique of ultrafast-electron-diffraction (UED). | Session 3: Materials in Extremes: Dynamic Compression |
| 32 | Modeling High Strain Rate Plasticity in BCC Lead | Rudd, Robert; Yang, Lin; Krygier, Andrew; Powell, Philip; Swift, Damian; Wehrenberg, Christopher; McNaney, James; Park, Hye-Sook; Graham, Peter | We have developed an Improved Steinberg-Guinan model for bcc lead strength [2] using ab initio calculations of the shear modulus at pressure that agrees well with those experiments. | Session 3: Materials in Extremes: Dynamic Compression |
| 33 | Effect of peak stress on spall in copper and a copper-lead alloy | Jones, David; Fensin, Saryu | Here, we present results studying spall fracture in a two-phase material, copper-lead. | Session 3: Materials in Extremes: Dynamic Compression |
| 34 | Towards a Dynamic Thermal Conductivity Measurement: Temperature Convergence of Iron Coatings to a Bulk Temperature Source | Brantley, David; Daene, Markus; Crum, Ryan; Shelton, Hannah; Akin, Minta | We present the results of gas gun experiments testing the convergence of coating temperatures to a bulk temperature source. | Session 3: Materials in Extremes: Dynamic Compression |
| 35 | “Reflectance Thermometry for Time-Resolved Measurements of Low-Temperature Compression on Sandia’s Z Machine" | Burrage, Kaleb; Kalita, Patricia; Hacking, Richard; Seagle, Christopher; Vohra, Yogesh; Dolan, Dan | To fill this gap, we are investigating the thermo-reflectance of aluminum as an optical thermometer. | Session 3: Materials in Extremes: Dynamic Compression |
| 36 | Single ultrafast x-ray pulse imaging and diffraction of mesoscale shockwave dynamics | Sandberg, Richard; Bolme, Cynthia; Gleason, Arianna; Ramos, Kyle; McCulloch, Quinn; McGrane, Shawn; Cawkwell, Marc; Luscher, Darby; Nagler, Bob; Galtier, Eric; Heimann, Philip; Lee, Haeja | In this talk, I will review work on understanding materials strength, damage, and failure mechanisms under shock loading conditions using x-ray diffraction and coherent diffraction imaging at the world’s first hard x-ray free electron laser, the Linac Coherent Light Source. | Session 3: Materials in Extremes: Dynamic Compression |
| 37 | Role of Heterogeneities in Ejecta via MD Simulation | Flanagan, Rachel; Germann, Timothy; Meyers, Marc; Fensin, Saryu | The ultimate goal of this work is to inform and elucidate upon parallel experiments, where data collection presents a significant challenge. | Session 3: Materials in Extremes: Dynamic Compression |
| 38 | Shock-induced consolidation of tungsten nanoparticles – a molecular dynamics approach | Feng, Jianrui; Pengwan, Chen | Shock-induced consolidation of tungsten nanoparticles – a molecular dynamics approach | Session 3: Materials in Extremes: Dynamic Compression |
| 39 | Particle breakage of granular materials subject to explosion | Xue, Kun; Zhang, Chuanshan | Particle breakage of granular materials subject to explosion | Session 3: Materials in Extremes: Dynamic Compression |
| 40 | SHOCK COMPRESSIBILITY AND SPALL STRENGTH OF TWO COMPOSITE MATERIALS BASED ON ARAMID FIBERS | Mochalova, Valentina; Utkin, Alexander | SHOCK COMPRESSIBILITY AND SPALL STRENGTH OF TWO COMPOSITE MATERIALS BASED ON ARAMID FIBERS | Session 3: Materials in Extremes: Dynamic Compression |
| 41 | Experimental and numerical studies on phase change under dynamic loadings: application to Tin. | Chauvin, Camille | We propose to present our preliminary results to explore the phase diagram of Tin and how these experimental data help to understand kinetic models and EOS. | Session 4: Materials in Extremes: Dynamic Compression: Strength |
| 42 | Unusual strength in tin under dynamic compression | Stan, Camelia; Zylstra, Alex; Hill, Matthew; Lockard, Tom; Park, Hye-Sook; Powell, Philip; Swift, Damian; McNaney, James | Here, we use the Rayleigh-Taylor instability to measure its strength within the high-pressure BCC phase. | Session 4: Materials in Extremes: Dynamic Compression: Strength |
| 43 | Coupled Experiment and Theory to Explore the Limits of Material Strength at High Strain Rates | Wood, Mitchell; Stewart, James; Olles, Joseph | The same analysis applied to MD simulations of PMMA jetting resulted in no clear determination of yield strength, implying a more complex RMI process in polymeric materials. | Session 4: Materials in Extremes: Dynamic Compression: Strength |
| 44 | Dynamic Strength in Polymers | Jordan, Jennifer; Huber, Rachel; Dattelbaum, Dana; Casem, Daniel | In this study, the effect of polymer structure, e.g. crystallinity, on dynamic polymer strength is investigated. | Session 4: Materials in Extremes: Dynamic Compression: Strength |
| 45 | Rayleigh-Taylor strength experiments in the high pressure and high strain rate regime on NIF | Park, Hye-Sook; Barton, Nathan; Krygier, Andrew; Remington, Bruce; Rudd, Robert; Powell, Philip; Prisbrey, Shon; Swift, Damian; Wehrenberg, Christopher; Zylstra, Alex; McNaney, James; Hill, Matthew | We will describe the experimental results from NIF and compare them to various strength models. | Session 4: Materials in Extremes: Dynamic Compression: Strength |
| 46 | Experimental studies of material strength in the high energy density regime | Powell, Philip; Krygier, Andrew; Park, Hye-Sook; Barton, Nathan; Huntington, Channing; Remington, Bruce; Rudd, Robert; Prisbrey, Shon; Swift, Damian; Wehrenberg, Christopher; Zylstra, Alex; McNaney, James | We describe recent experimental results from NIF and compare them to various strength models. | Session 4: Materials in Extremes: Dynamic Compression: Strength |
| 47 | Influence of Defects on the Shock Hugoniot of Tantalum | Fensin, Saryu; Hahn, Eric | Using molecular dynamics simulations, we investigate the effect of vacancies and dislocations on the dynamic response of single crystal tantalum to shock loading. | Session 4: Materials in Extremes: Dynamic Compression: Strength |
| 48 | Experiments studying the flow strength of tantalum up to 30 GPa | Cherne, Frank; Hudspeth, Matthew; Prime, Michael; Jensen, Brian | In this work, we present the results where we applied the shock/reloading technique to determine the flow strength of tantalum at initial loading stress states up to 30 GPa. | Session 4: Materials in Extremes: Dynamic Compression: Strength |
| 49 | Simulating Tantalum Strength Measurements on the National Ignition Facility, Z-Machine, and Gas Gun Platforms | Battaile, Corbett; Barton, Nathan; Brown, Justin; Lane, J Matthew; Lim, Hojun; Powell, Philip; Prime, Michael | In this work we used three recently-developed strength models, namely the Livermore Multiscale Model, the Preston-Tonks-Wallace model, and the Kink Pair model, to describe the response of tantalum subjected to elevated temperatures, pressures, and strain rates. | Session 4: Materials in Extremes: Dynamic Compression: Strength |
| 50 | Nonisentropic Release of a Shocked Solid | Heighway, Patrick; Sliwa, Marcin; McGonegle, David; Wehrenberg, Christopher; Bolme, Cynthia; Eggert, Jon; Higginbotham, Andrew; Lazicki, Amy; Lee, Haeja; Nagler, Bob; Park, Hye-Sook; Rudd, Robert; Smith, Raymond; Suggit, Matthew; Swift, Damian; Tavella, Franz; Remington, Bruce; Wark, Justin | Here, we present molecular dynamics simulations of shock and release in micron-scale tantalum crystals that exhibit release temperatures far exceeding those expected under the standard assumption of isentropic release. | Session 4: Materials in Extremes: Dynamic Compression: Strength |
| 51 | A model for twinning and plasticity in tantalum under shock conditions | Bruzy, Nicolas; Vattré, Aurélien; Denoual, Christophe | In view of investigating this transition, a phase field model for phase changes including crystal plasticity, written in the finite strain format, is derived. | Session 4: Materials in Extremes: Dynamic Compression: Strength |
| 52 | Study of Hugoniot Elastic Limit in Tantalum single crystal using elastic precursor decay at normal and elevated temperature:Molecular Dynamics study | Singla, Anuradha; Ray, Aditi | The work is mainly focused on studying decay of elastic precursor with advancement of shock along sample at normal and elevated temperature.The precursor decay for sub-micron sized sample has been modeled with empirical fitting relation. | Session 4: Materials in Extremes: Dynamic Compression: Strength |
| 53 | Anisotropic shock response of single-crystalline β-phase tin | Scharff, Robert | We present a coordinated experimental and simulation campaign on the shock response of single-crystalline β-phase tin demonstrating a remarkable anisotropic elastic-plastic response of the metal. | Session 4: Materials in Extremes: Dynamic Compression: Strength |
| 54 | Time resolving the loss of crystallinity during detonation in a secondary solid explosive | Bowlan, Pamela; Smilowitz, Laura; Henson, Bryan; Remelius, Dennis; Suvorova, Natalya; Oschwald, David | We will present our results applying this to several common secondary solid explosives, PETN, HMX and TATB, and considering steady detonation, initiation of detonation, and failure scenarios. | Session 5: Materials in Extremes: Energetic Materials: Initiation of Detonation, Hotspots and Sensitivity |
| 55 | A Hotspot’s Better Half: A Characterization of the Local Potential Energy Rise in Mechanically Induced Hotspots | Hamilton, Brenden; Kroonblawd, Matthew; Li, Chunyu; Strachan, Alejandro | We show through large-scale molecular dynamics simulations of TATB pore collapse that more energy is localized in PE than in kinetic energy (KE). | Session 5: Materials in Extremes: Energetic Materials: Initiation of Detonation, Hotspots and Sensitivity |
| 56 | Void collapse in shocked β-HMX single crystals across scales | Duarte, Camilo; Li, Chunyu; Koslowski, Marisol; Strachan, Alejandro | Here, we present a mesoscale model informed from atomistic simulations to study the anisotropic response of shocked β-HMX single crystals that bridges nanometer to micrometer scales. | Session 5: Materials in Extremes: Energetic Materials: Initiation of Detonation, Hotspots and Sensitivity |
| 57 | Mechanisms and Size Effects of Hotspot Formation due to Shock-Induced Collapse of Pores and Cracks | Li, Chunyu; Hamilton, Brenden; Strachan, Alejandro | We present large-scale molecular dynamics simulations of hotspot formation in HMX crystals following the collapse of pores of various shapes and sizes for impact velocities ranging from 0.5 to 2.5 km/s. | Session 5: Materials in Extremes: Energetic Materials: Initiation of Detonation, Hotspots and Sensitivity |
| 58 | Time-resolved x-ray imaging of void collapse at micron length scales | Armstrong, Michael; Austin, Ryan; Chow, Paul; Xiao, Yuming; Grivickas, Paulius; Koroglu, Batikan; Bukovsky, Eric; Shaw, William; Hammons, Joshua; Willey, Trevor; Robinson, Andrew | Here we present the results of x-ray imaging experiments at the Advanced Photon Source on voids embedded in TNT and silicon using both explosive and laser-driven shocks, which approach the spatial scale of void collapse in actual explosives, 1-10 μm. | Session 5: Materials in Extremes: Energetic Materials: Initiation of Detonation, Hotspots and Sensitivity |
| 59 | Evaluation of the roles of crystal plasticity and hydrodynamic jetting in hot-spot formation in heterogeneous energetic materials under shocks | Sen, Oishik; Rai, Nirmal Kumar; Duarte, Camilo; Koslowski, Marisol; Udaykumar, H.S. | To this end, an Eulerian computational framework is used to study the response of HMXs comprising a single void under shock loading. | Session 5: Materials in Extremes: Energetic Materials: Initiation of Detonation, Hotspots and Sensitivity |
| 60 | Measurements of State Variables During Exploding Bridgewire Detonator Function | Smilowitz, Laura; Henson, Bryan; Bowlan, Pamela; Remelius, Dennis; Suvorova, Natalya | In this talk, we will show the results of measurements on PETN and HMX based detonators run in a variety of conditions. | Session 5: Materials in Extremes: Energetic Materials: Initiation of Detonation, Hotspots and Sensitivity |
| 61 | Internal shock structure and thermal response in the function of Exploding Bridgewire Detonators | Henson, Bryan; Smilowitz, Laura; Bowlan, Pamela; Suvorova, Natalya; Remelius, Dennis | In this talk these structures will be directly compared spatially and temporally for a number of EBW detonators of different sizes and materials. | Session 5: Materials in Extremes: Energetic Materials: Initiation of Detonation, Hotspots and Sensitivity |
| 62 | Comparing small-scale detonation simulation to experimental data and multi-dimensional initiation sensitivity study | Morneau, Rachel; Murphy, Michael; Quirk, James | We will discuss efforts to model small-scale detonations in the absence of calibration data that take into account the ignition and growth in PETN sub-centimeter pellets. | Session 5: Materials in Extremes: Energetic Materials: Initiation of Detonation, Hotspots and Sensitivity |
| 63 | (U) Introducing HEDONIST- A Low Explosive Mass Experiment That Attains Very High Pressures | Johnson, Carl; Gibson, John | We present the hydrocode analysis of a small-scale system (under 30g TNT equivalent) capable of reaching pressures in excess of 2 Mbar. | Session 5: Materials in Extremes: Energetic Materials: Initiation of Detonation, Hotspots and Sensitivity |
| 64 | Modeling and Experimental Analysis of Shaped Charge Jet Characteristics | Miers, Kevin; Pudlak, Daniel | In this work, an 81mm copper lined conical shaped charge loaded with the HMX-based explosive LX-14 is modeled in the hydrocode ALE3D and tested using flash radiography. | Session 5: Materials in Extremes: Energetic Materials: Initiation of Detonation, Hotspots and Sensitivity |
| 65 | Safety and performance characteristics of thermite systems: from powders to 3D printed lattices | Sullivan, Kyle | In this work, we present an overview of our work, which ranges from loose-powder combustion testing to 3D printed lattices of thermite. | Session 6: Materials in Extremes: Energetic and Reactive Materials: Novel Approaches |
| 66 | High Velocity Impact Testing of Structural Reactive Projectiles | Williams, Alan; Cagle, Colt; Pantoya, Michelle | This study examined the dynamic response of structural reactive projectiles penetrating through an aluminum target then impacting an inert steel anvil at speeds up to 1500 m/s. | Session 6: Materials in Extremes: Energetic and Reactive Materials: Novel Approaches |
| 67 | Modeling PBX 9501 High Explosive Cylinder Experiments and an Evaluation of WSD and AWSD Parameter Sets | Zocher, Marvin; Aslam, Tariq | The objective of the work is to test and perhaps refine a set of phenomenological parameters for the Wescott-Stewart-Davis (WSD) and Arrhenius-WSD (AWSD) reactive burn models. | Session 6: Materials in Extremes: Energetic and Reactive Materials: Novel Approaches |
| 68 | High Explosive Shock Initiation Model Based on Hot Spot Temperature | Fried, Laurence; Kroonblawd, Matthew | We describe a new shock initiation model based on the Cheetah thermochemical code. | Session 6: Materials in Extremes: Energetic and Reactive Materials: Novel Approaches |
| 69 | Multi criteria decision model for design of advanced energetic materials with tailored properties | Kukla, Maija; Tsyshevskiy, Roman | Here, we report a sophisticated approach for design of new HEDMs with tailored properties based on extensive state-of-the-art study of structure-property-function relationships of various classes of energetic and explosive materials. | Session 6: Materials in Extremes: Energetic and Reactive Materials: Novel Approaches |
| 70 | Transition and Optimization of Particle Impact Mitigation Sleeve Design between Munitions of Different Physical Parameters | Pudlak, Daniel; Miers, Kevin | This paper will describe the transition and optimization of the PIMS design to successfully mitigate the new munition’s response to the FI threat. | Session 6: Materials in Extremes: Energetic and Reactive Materials: Novel Approaches |
| 71 | Dynamic Compression of RDX Single Crystal and High Explosives | Liu, Cheng; Cady, Carl; Ramos, Kyle; Morrow, Benjamin; Meredith, Christopher | A technique was developed for quantitatively identifying crack, the motion of the crack tip, and extracting the fracture toughness of a brittle material in compression. | Session 6: Materials in Extremes: Energetic and Reactive Materials: Novel Approaches |
| 72 | Performance Evaluation Methodology for Materials Subjected to Explosively-Driven Highly Non-Radial Implosive Motion | Hull, Lawrence; Gilbertson, Steve; Hudston, Jonathan; Beery, Thomas | We introduce a method, MBR, that measures the position that any object that intersects the laser line as a function of time, approximately closing the measurement system and enabling the application of the velocity-based evaluation methodologies. | Session 6: Materials in Extremes: Energetic and Reactive Materials: Novel Approaches |
| 73 | Shock-induced paracrystallinity in PPTA | Branicio, Paulo; Tiwari, Subodh; Hong, Sungwook; Shebib, Daniel; Kalia, Rajiv; Nakano, Aiichiro; Vashishta, Priya | Shock-induced paracrystallinity in PPTA | Session 6: Materials in Extremes: Energetic and Reactive Materials: Novel Approaches |
| 74 | Experiment and Numerical Simulation Study on Near-field Underwater Explosion of Aluminized Explosive | Sun, Yuanxiang | The near-field underwater explosion experiments of aluminized explosive RL_F and TNT were carried out using PVDF pressure sensor based on electrical measurement method, and Coupled Eulerian-Lagrangian (CEL) method was used for simulation. | Session 6: Materials in Extremes: Energetic and Reactive Materials: Novel Approaches |
| 75 | Thermal transport across diamond/copper interface functionalized by self-assemble monolayer | XU, BIN; Hung, Shih-Wei; Choi, Junho; Shiomi, Junichiro | In this study, we measure the TBC of copper/SAM/diamond interface by the time-domain thermoreflectance method. | Session 6: Materials in Extremes: Energetic and Reactive Materials: Novel Approaches |
| 76 | Pressure- and Temperature-Dependent Structural Stability and Photoluminescence properties of LLM-105 Crystal | Zhang, Zengming; xu, zilong; wang, junke | Pressure- and Temperature-Dependent Structural Stability and Photoluminescence properties of LLM-105 Crystal | Session 6: Materials in Extremes: Energetic and Reactive Materials: Novel Approaches |
| 77 | Multiphase EOS Table for Gallium | Prisbrey, Carrie; Wu, Christine | EOS model uncertainty and variations will also be explored in this study. | Session 7: Materials in Extremes: Equation of State and Phase Diagrams |
| 78 | MgO at Multi-Megabar Pressures: Benchmarking the Equation of State and B1−B2 Transition Using Auxiliary-Field Quantum Monte Carlo | Zhang, Shuai; Malone, Fionn; Morales, Miguel | In this work, we develop and apply auxiliary-field (AF) QMC to benchmark the EOS and P tr of MgO. | Session 7: Materials in Extremes: Equation of State and Phase Diagrams |
| 79 | The body-centered cubic Fe phase under extreme conditions: Observed yet unnoticed. | Belonoshko, Anatoly | I will demonstrate that a number of experimental data sets get a better explanation in terms of the hcp-bcc transition rather than in terms of hcp-liquid transition. | Session 7: Materials in Extremes: Equation of State and Phase Diagrams |
| 80 | Experimental observations on microstructure of iron and other metals at high pressures and temperatures | Hrubiak, Rostislav | Experimental observations on microstructure of iron and other metals at high pressures and temperatures | Session 7: Materials in Extremes: Equation of State and Phase Diagrams |
| 81 | Assessing the accuracy of first-principles DFT in describing van-der-Waals interactions in energetic molecular crystals at ambient and high pressure conditions | Oleynik, Ivan; Nguyen-Cong, Kien | By calculating vibrational spectra of energetic molecular crystals, zero point energy (ZPE) and thermal contributions at finite temperature to cold DFT data, pressure-dependent lattice parameters and equation of state are obtained at experimental temperatures, thus allowing direct quantitative comparison with experiment. | Session 7: Materials in Extremes: Equation of State and Phase Diagrams |
| 82 | Examination of the validity of quantum statistical potentials for carbon | Whitley, Heather; Murillo, Michael; Benedict, Lorin; Castor, John; Graziani, Frank | We examine the accuracy and applicability of approximate effective potentials in the study of structural and dynamic properties carbon in the partially and fully ionized regimes. | Session 7: Materials in Extremes: Equation of State and Phase Diagrams |
| 83 | Wide-ranged equation of state models for elements from the atom-in-jellium approach | Benedict, Lorin; Swift, Damian; Lockard, Thomas; Sterne, Philip; Bethkenhagen, Mandy; Hamel, Sebastien; Correa, Alfredo; Smith, Raymond; Wu, Christine | We discuss the construction of wide-ranged equation of state models for elements using a DFT-based average-atom model. | Session 7: Materials in Extremes: Equation of State and Phase Diagrams |
| 84 | A new multiphase wide range Equation of State for Nickel | Sjostrom, Travis; DeLorenzi-Venneri, Giulia; Rudin, Sven | A new multiphase wide range Equation of State for Nickel | Session 7: Materials in Extremes: Equation of State and Phase Diagrams |
| 85 | Update on multi-megabar shockless compression at Sandia’s Z machine (2020) | Davis, Jean-Paul; Brown, Justin | Update on multi-megabar shockless compression at Sandia’s Z machine (2020) | Session 7: Materials in Extremes: Equation of State and Phase Diagrams |
| 86 | High-temperature, high-pressure behavior of lithium fluoride | Lee, Kanani; Arveson, Sarah; Akin, Minta; Holmes, Neil; Baer, Bruce; Cynn, Hyunchae | In order to better understand this important high-pressure standard and ubiquitous window material, we present high-temperature isothermal equations of state of LiF below its melting curve as measured in a laser-heated DAC. | Session 7: Materials in Extremes: Equation of State and Phase Diagrams |
| 87 | Understanding the Role of Microstructure in Energetic Materials Using a Predictive Hierarchical Multiscale Simulation Approach | Larentzos, James; Barnes, Brian; Leiter, Kenneth; Brennan, John; Izvekov, Sergei; Knap, Jaroslaw; Becker, Richard | In this talk, new capabilities for investigating the role of microstructure in energetic material response through both explicit, large-scale and multiscale simulation approaches will be discussed. | Session 8: Materials in Extremes: Multiscale Models of Energetic Materials |
| 88 | Microstructure-informed, statistical approach for shock to detonation transition modelling in high explosives | Hamed, Ahmed; Koslowski, Marisol | In the present study, we seek a statistical approach to represent the heterogeneity in the microstructure of polymer-bonded explosives, which better captures the sensitivity of hot-spot initiation to local variation in the microstructure. | Session 8: Materials in Extremes: Multiscale Models of Energetic Materials |
| 89 | Mesoscale modeling of explosive mixtures containing TNT and HMX | Springer, H. Keo; Bastea, Sorin; Tarver, Craig | In this study we perform mesoscale simulations to investigate different TNT-HMX mixtures. | Session 8: Materials in Extremes: Multiscale Models of Energetic Materials |
| 90 | Mesoscale Dynamic Damage Visualization and Simulation of Energetic Materials under Impact | Drake, Jonathan; Chen, Weinong; Koslowski, Marisol; Fezzaa, Kamel | Numerical simulation models were built based on the experimental results and used to investigate the impact damage in PBX over a wider range of parameter variations. | Session 8: Materials in Extremes: Multiscale Models of Energetic Materials |
| 91 | Developing and validating thermomechanics models for explosives with experiments on commensurate scales | Ramos, Kyle; Addessio, Francis; Armenta, Claudine; Barber, John; Bolme, Cynthia; Cawkwell, Marc; Dresselhaus-Cooper, Leora; Gleason, Arianna; Golder, Adam; Hartline, Ernest; Jensen, Brian; Lee, Haeja; Luscher, Darby; Meredith, Christopher; Rigg, Paulo; Sandberg, Richard; Seaberg, Matthew; Sinclair, Nicholas; Windler, Gary | We have attempted such an effort and will present an overview of our progress so far. | Session 8: Materials in Extremes: Multiscale Models of Energetic Materials |
| 92 | Non-Schmid effect of pressure on plasticdeformation in molecular crystal HMX | Pal, Anirban; Picu, Catalin | Here, we study the effect of high pressureon dislocation slip using isothermal-isobaric atomistic simulations. | Session 8: Materials in Extremes: Multiscale Models of Energetic Materials |
| 93 | Atomistic mechanisms in the plasticity of energetic crystal HMX | Khan, Mohammad; Pal, Anirban; Picu, Catalin | In this work we identify, using atomistic simulations, the slip systems in b-HMX and compute the critical resolved shear stresses for dislocation motion. | Session 8: Materials in Extremes: Multiscale Models of Energetic Materials |
| 94 | Anisotropic Thermal Conductivity and Elasticity of RDX Using Impulsive Stimulated Thermal Scattering | Lazarz, John; McGrane, Shawn; Perriot, Romain; Bolme, Cynthia; Cawkwell, Marc; Ramos, Kyle | Here we present results of the experimentally determined thermal diffusivity and its comparison with the anisotropic values predicted by atomistic simulations, as well as experimentally measured anisotropic acoustic velocities. | Session 8: Materials in Extremes: Multiscale Models of Energetic Materials |
| 95 | Dynamic fracture and frictional temperature rise in HMX-Sylgard microstructures under impact and vibration | Dandekar, Akshay; Koslowski, Marisol | In this study, the response of HMX-Sylgard samples is numerically studied using a finite element approach that includes dynamic damage coupled with temperature evolution due to frictional heat. | Session 8: Materials in Extremes: Multiscale Models of Energetic Materials |
| 96 | Temperature- and pressure-dependent lattice constants of CL-20 polymorphs from ab initio molecular dynamics simulations | Schweigert, Igor; Datko, Benjamin | This presentation will describe DFT-based molecular dynamics simulations of temperature- and pressure-dependent lattice constants for the epsilon and zeta polymorphs and compare the results to available experimental data. | Session 8: Materials in Extremes: Multiscale Models of Energetic Materials |
| 97 | Material Diffusion and Combustion Process Modeling Using a Stochastic Particle-Based Framework | Petsev, Nikolai; Ma, Xia; Henson, Bryan; Clements, Brad | We describe a novel mesoscale particle-based computational strategy for modeling non-isothermal reaction-diffusion problems. | Session 8: Materials in Extremes: Multiscale Models of Energetic Materials |
| 98 | Novel experimental approaches toward metastable materials discovery under pressure | Walsh, James | I will present recent results that highlight the growing synergy between cutting-edge computational methods and novel experimental approaches. | Session 9: Materials in Extremes: Novel Materials and Phenomena at Extreme Conditions |
| 99 | New materials under extreme environments | Mao, Wendy | I will presenting some examples which demonstrate the range of new materials that can be formed and properties which can be altered under extreme environments. | Session 9: Materials in Extremes: Novel Materials and Phenomena at Extreme Conditions |
| 100 | Detection of High-Pressure Electride Phases with X-ray Diffraction: A First Principles Analysis | Ullah, Rafi; Bonev, Stanimir | We have used first-principles calculations to quantify detectable changes in the x-ray scattering patterns of high pressure electrides. | Session 9: Materials in Extremes: Novel Materials and Phenomena at Extreme Conditions |
| 101 | High-pressure chemistry of transition metal polynitrides | Bykov, Maxim; Chariton, Stella; Bykova, Elena; Mahmood, Mohammad; Goncharov, Alexander; Dubrovinsky, Leonid | In the present work we have systematically studied reactions between 5d transition metals and nitrogen at pressures up to 130 GPa in laser-heated diamond anvil cells. | Session 9: Materials in Extremes: Novel Materials and Phenomena at Extreme Conditions |
| 102 | Formation of XeN4 at high pressure-high temperature conditions | Somayazulu, Maddury; Goncharov, Alexander; Meng, Yue; Smith, Jesse; Erik, Watkins; Dattelbaum, Dana; Hemley, Russell | We will report the details of the spectroscopy (Raman and FTIR) as well as synchrotron powder diffraction analysis of this potentially energetic nitride of xenon. | Session 9: Materials in Extremes: Novel Materials and Phenomena at Extreme Conditions |
| 103 | High Magnetic Field Probe of Hydride Superconductors | Balakirev, Fedor; Sun, Dan; Betts, Jonathan; Mozaffari, Shirin; Balicas, Luis; Einaga, Mari; Shimizu, Katsuya; Minkov, Vasily; Kong, Panpan; Knyazev, Dmitry; Drozdov, Alexander; Eremets, Mikhail | We find that the orbital effect suppresses superconductivity over the entire temperature range, while pronounced deviations from the Werthamer, Helfand, and Hohenberg theory predictions are observed at lower temperatures. | Session 9: Materials in Extremes: Novel Materials and Phenomena at Extreme Conditions |
| 104 | High-pressure studies of magnetism on EuAFe4As4 (A=Rb, Cs) via synchrotron Mössbauer spectroscopy | Bi, Wenli; Materne, Philipp; zhao, jiyong; Alp, Esen; Bao, Jin-Ke; Liu, Yi; Cao, Guang-Han | We have investigated the magnetic and valence state in Eu ions via synchrotron Mössbauer spectroscopy in 151Eu in diamond anvil cell. | Session 9: Materials in Extremes: Novel Materials and Phenomena at Extreme Conditions |
| 105 | Understanding EuD4TEA and its Use as Impact or Radiation Sensors in Extreme Environments | Miller, John; Hollerman, William; Tolga, Karili; Bienvenu, Alyssa | This paper investigates the effects of impacts or radiation on europium tetrakis dibenzoylmethide triethylammonium (EuD 4TEA). | Session 9: Materials in Extremes: Novel Materials and Phenomena at Extreme Conditions |
| 106 | “Persistent” Insulator: Avoidance of Metallization at Megabar Pressures in Strongly Spin-Orbit-Coupled Sr2IrO4 | Yang, Zhaorong; Chen, Chunhua; Zhou, Yonghui; Cao, Gang | Here we report a rare insulating state that persists up to at least 185 GPa in the antiferromagnetic iridate Sr 2IrO 4, which is the archetype of a spin-orbit-driven J eff = 1/2 insulators. | Session 9: Materials in Extremes: Novel Materials and Phenomena at Extreme Conditions |
| 107 | Pressure-Induced novel properties in Several Topological Materials. | Wan, Xiangang | We will discuss our results in several topological materials. | Session 9: Materials in Extremes: Novel Materials and Phenomena at Extreme Conditions |
| 108 | Hydrostatic pressure effect on several superconductors: 1T-＆2H-Ta(S,Se)2 and (Ba, Sr)Bi3 | Wang, Bosen; Cheng, Jinguang; Sun, Yuping; Uwatoko, Yoshiya | Under high hydrostatic pressure in Cubic Anvil Pressure Apparent, we revealed the universal phase diagram of superconductivity and charge density wave (CDW) for 1 T- and 2 H-Ta(S,Se) 2 by electrical transport and ac susceptibility. | Session 9: Materials in Extremes: Novel Materials and Phenomena at Extreme Conditions |
| 109 | High-pressure synthesis and pressure-induced spin, charge and lattice transitions of PbCoO3 | Long, Youwen | By using a peculiar high-pressure and high-temperature method, we for the first time prepared PbCoO 3 [1]. | Session 9: Materials in Extremes: Novel Materials and Phenomena at Extreme Conditions |
| 110 | Computational prediction of correlated iron compounds at high pressure and experimental synthesis | Kim, Duck Young | In this talk, I will present recent progress in finding new iron compounds at high pressure. | Session 9: Materials in Extremes: Novel Materials and Phenomena at Extreme Conditions |
| 111 | Probing liquid-liquid phase transitions under dynamic compression: an X-ray diffraction and ab initio MD study of selenium | Briggs, Richard; Coleman, Amy; Zhang, Shuai; McGonegle, David; Coppari, Federica; fernandez, Amalia; Gorman, Martin; Marshall, Michelle; Smith, Raymond; Ball, Orianna; McWilliams, Ryan; Prakapenka, Vitali; Krill, Conor; Rastogi, Vinay; Wicks, June; Bolme, Cynthia; Heimann, Philip; Cunningham, Eric; Lee, Haeja; McMahon, Malcolm; Eggert, Jon; Fratanduono, Dayne | This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract No. | Session 10: Materials in Extremes: Phase Transitions |
| 112 | Ab-initio calculations of the phase diagram of Gold | Bouchet, Johann; Bottin, Francois; Recoules, Vanina; Weck, Gunnar | We will present first principles calculations on the phase diagram of Gold up to 1TPa. | Session 10: Materials in Extremes: Phase Transitions |
| 113 | A new metastable phase for shock compressed Copper | Mitra, Nilanjan | A recent MD study by the authors group demonstrated that solid-solid phase transition occurs in Cu under shock compression to that of the BCT phase [1]. | Session 10: Materials in Extremes: Phase Transitions |
| 114 | Measurement of high pressure crystal structure and the pressure-temperature melt conditions in shock-compressed silicon carbide | Smith, Raymond; YE, Zixuan; Wicks, June; Millot, Marius; Fratanduono, Dayne; Erskine, David; Eggert, Jon | We present new data on the high pressure crystal structure, and pressure-temperature conditions for melt in single-crystal SiC samples. | Session 10: Materials in Extremes: Phase Transitions |
| 115 | Hurry up or take your time: kinetics of shock-driven phase transitions and dynamic x-ray diffraction. | Kalita, Patricia | Hurry up or take your time: kinetics of shock-driven phase transitions and dynamic x-ray diffraction. | Session 10: Materials in Extremes: Phase Transitions |
| 116 | Experimental data analysis methods for the physics-based description of phase transition kinetics | Belof, Jonathan; Myint, Philip; Sterbentz, Dane | Experimental data analysis techniques for the determination of phase transformation kinetics under ramp compression are presented. | Session 10: Materials in Extremes: Phase Transitions |
| 117 | Experiments and Simulations of Shocked and Ramp-Compressed Metals to 5 Mbars | Nguyen, Jeffrey; Akin, Minta; Asimow, Paul | In this report, we present a series of shocked and ramp compressed data on various metals including tantalum, iron and tin. | Session 10: Materials in Extremes: Phase Transitions |
| 118 | Experimental measures of the orientation dependence of the B1-B2 transformation in shock-compressed MgO | Wicks, June; Smith, Raymond; YE, Zixuan; Millot, Marius | In this work, the structure and temperature of MgO upon shock compression over the 200-700 GPa pressure range was examined at the Omega-EP Laser facility. | Session 10: Materials in Extremes: Phase Transitions |
| 119 | Metastable conducting solid hydrogen at high pressures. | Saitov, Ilnur; Norman, Genry | In the present work, the density functional theory is applied for the calculation of the equation of state, the pair correlation function and density of states of solid hydrogen in the region of the possible formation of the conducting phase. | Session 10: Materials in Extremes: Phase Transitions |
| 120 | Ionization of H in iron oxy-hydroxide | Hu, Qingyang | In this work, we pressurized a piece of iron oxy-hydroxide (FeO 2H) up to 60 GPa. | Session 10: Materials in Extremes: Phase Transitions |
| 121 | High-Pressure-Induced Phase Transition in 1,3-Diphenylurea: the Approaching of N−H…O Hydrogen-Bonded Chains | Dai, Yuxiang; Qi, Yang | In this study, the crystal structure and hydrogen-bonded chains of 1,3-diphenylurea were found to appear abrupt changes when the pressure increased to 1.8 GPa. | Session 10: Materials in Extremes: Phase Transitions |
| 122 | Elucidating Long Timescale Chemical Events in Reactive Materials | Lindsey, Rebecca; Pham, Cong Huy; Mullen, Ryan; Fried, Laurence; Goldman, Nir | This talk will focus on three different types of models in development in our research group: (1) semi-empirical quantum simulation approaches, (2) reactive force fields for molecular dynamics simulations, and (3) spin lattice models for solid phase reactivity. | Session 11: Materials in Extremes: Reactive Chemistry at Extreme Conditions |
| 123 | A multiscale approach: Developing a Molecular Dynamics-informed RDX chemistry model for characterizing hot spot criticality in continuum-level simulations | Sakano, Michael; Hamed, Ahmed; Kober, Edward; Hamilton, Brenden; Islam, Mahbub; Koslowski, Marisol; Strachan, Alejandro | Thus, we developed a multiscale model that uses MD simulations to inform a continuum model capable of reaching the microstructural scales. | Session 11: Materials in Extremes: Reactive Chemistry at Extreme Conditions |
| 124 | Ultrafast Detonation of Hydrazoic Acid: Insights from Many-body Molecular Dynamics Force Fields | Pham, Huy; Goldman, Nir; Fried, Laurence | In this work, we present the development and application of the Chebyshev Interaction Model for Efficient Simulations (ChIMES) to the study of hydrazoic acid (HN 3) under detonation. | Session 11: Materials in Extremes: Reactive Chemistry at Extreme Conditions |
| 125 | Reaction rates in shocked nitromethane from density functional tight binding simulations | Perriot, Romain; Cawkwell, Marc; Martinez Saez, Enrique; Kober, Edward; McGrane, Shawn | We built a two-step model for NM detonation that can be compared to experimental results and used in higher scale models. | Session 11: Materials in Extremes: Reactive Chemistry at Extreme Conditions |
| 126 | UQ-Driven Reactive Burn and EOS Parameterization, along with Particle Force Model Assessment for the Simulation of an Explosive Multiphase Experiment | Garno, Joshua; Bae, Sangjune; Ouellet, Frederick; Jackson, Thomas; Kim, Nam-Ho; Haftka, Raphael; Balachandar, S | This work aims to assess the model’s predictive capability in the high-energy, post-detonation flow regime. | Session 11: Materials in Extremes: Reactive Chemistry at Extreme Conditions |
| 127 | Probing Intermediate Formation of Thin Film Explosives Through Ultrafast Broadband Infrared Spectroscopy | Powell, Michael; Bowlan, Pamela; Son, Steven; Bolme, Cynthia; Brown, Kathryn; Moore, David; Cawkwell, Marc; Strachan, Alejandro; McGrane, Shawn | Probing Intermediate Formation of Thin Film Explosives Through Ultrafast Broadband Infrared Spectroscopy | Session 11: Materials in Extremes: Reactive Chemistry at Extreme Conditions |
| 128 | Amorphous Explosives | Patel, Rajen; Stepanov, Victor | Amorphous energetic formulations with relatively low excipient (i.e. polymer used to inhibit crystallization) loadings offer a novel method of examining materials at extreme conditions. | Session 11: Materials in Extremes: Reactive Chemistry at Extreme Conditions |
| 129 | Mechanical Stimulation of Gasless Reaction in Inorganic Systems: Overview | Mukasyan, Alexander | The first experimental studies on the topic of chemical transformations in the inorganic substance under shock compression dated back to the late 1950s and a lot of work has been accomplished since. | Session 11: Materials in Extremes: Reactive Chemistry at Extreme Conditions |
| 130 | Dance of HMX molecule in conformational space by quasi-static heating: a combined Raman spectroscopy and theoretical study | Zeng, Yangyang; Gao, Chan; yu, guoyang; Dai, Rucheng; Wang, Zhongping; Zhang, Zengming; Zheng, Xianxu; Yang, YanQiang | In this study, HMX single crystal is heated at rates of 0.1 or 0.2 K/min during phase transitions. | Session 11: Materials in Extremes: Reactive Chemistry at Extreme Conditions |
| 131 | DETONATION PROPERTIES OF PRESSED AND LIQUID HYDRAZINE NITRATE | Utkin, Alexander; Mochalova, Valentina | In this work, the structure of the steady-state detonation waves, the critical diameter, detonation parameters and the dependence of detonation velocity on the charge diameter for pressed hydrazine nitrate (HN) and the HN/water solution were investigated by a VISAR laser interferometer. | Session 11: Materials in Extremes: Reactive Chemistry at Extreme Conditions |
| 132 | Force-based interatomic potential for strength and toughness in brittle solids | Hossain, Md | To address the limitations, we developed a force-based scheme that gives first-principles accurate strength and toughness. | Session 12: Materials in Extremes: Simulations of Materials at Extreme Conditions |
| 133 | Automated generation of machine learning-based atomistic potentials for extreme conditions | Nebgen, Ben; Smith, Justin; Mathew, Nithin; Chen, Jie; Burakovsky, Leonid; Fensin, Saryu; Barros, Kipton | Recently, active learning (AL) algorithms have demonstrated the ability to generate training datasets quickly and efficiently by selecting atomic configurations for which a NN potential has high uncertainty. | Session 12: Materials in Extremes: Simulations of Materials at Extreme Conditions |
| 134 | Quantum-accurate SNAP Potential For Large-Scale Molecular Dynamics Simulations of Carbon at Extreme Conditions | Willman, Jonathan; Williams, Ashley; Nguyen-Cong, Kien; Belonoshko, Anatoly; Wood, Mitchell; Thompson, Aidan; Oleynik, Ivan | Quantum-accurate SNAP Potential For Large-Scale Molecular Dynamics Simulations of Carbon at Extreme Conditions | Session 12: Materials in Extremes: Simulations of Materials at Extreme Conditions |
| 135 | Time dependent boundary conditions for large scale atomistic simulations of shocked surface instabilities | Hammerberg, James; Ravelo, Ramon; Germann, Timothy | We discuss the details of this method and results of NEMD simulations of a shocked Cu interface with a single mode perturbation characterized by a wavelength of λ= 13 nm and a wavenumber amplitude product kh 0 = 1/2. | Session 12: Materials in Extremes: Simulations of Materials at Extreme Conditions |
| 136 | Molecular dynamics simulation of shock compressed cis-polybutadiene : from in situ synthesis to mechanical analyses of long-term relaxation processes | Lecoutre, Gautier; Lemarchand, Claire; Soulard, Laurent; Pineau, Nicolas | Based on a careful mechanical analysis of the time-dependance of this difference behind the shock front, we show that their timescale is compatible with the typical equilibrium relaxation times at play in these complexe materials. | Session 12: Materials in Extremes: Simulations of Materials at Extreme Conditions |
| 137 | Structure and dynamics of liquid Fe at high pressure and temperature. A first principles study | Gonzalez, David; Marques, Miriam; Gonzalez, Luis | We have evaluated some structural magnitudes such as static structure factors, pair distribution functions and coordination numbers. | Session 12: Materials in Extremes: Simulations of Materials at Extreme Conditions |
| 138 | Extreme Dynamic Tension Theory: Preliminary Research | Lim, Seokbin (Bin); Baldovi, Philipp | In this report, an extreme dynamic tension theory based on the conservation equations is proposed, and it is evaluated by a series of MD (molecular dynamic) and hydrocode simulations. | Session 12: Materials in Extremes: Simulations of Materials at Extreme Conditions |
| 139 | Electron-Phonon Interactions in Condensed Phases under Compression | Hu, Anguang | Based on all-electron quantum solid-state chemistry using density functional theory, non-perturbative calculations of electron-phonon interactions have been recently developed in condensed phases under compression. | Session 12: Materials in Extremes: Simulations of Materials at Extreme Conditions |
| 140 | Molecular simulations of ultrafast radiation induced melting at metal-semiconductor interfaces | Ravichandran, Ashwin; Lawson, John | In this work, we use molecular simulations to study the effect of radiation damage on silicon carbide (SiC) – tungsten (W) interfaces which is of interest in high power electronics. | Session 12: Materials in Extremes: Simulations of Materials at Extreme Conditions |
| 141 | Accelerated Molecular Dynamics Simulations of Dislocation-Obstacle Interactions in Tungsten: Enabling Micro-Second Simulations | Mathew, Nithin; Martinez Saez, Enrique; Perez, Danny | In this work, we study the interaction of these He nV m complexes with edge dislocations using accelerated molecular dynamics. | Session 12: Materials in Extremes: Simulations of Materials at Extreme Conditions |
| 142 | Periodic Boundary Condition for Large Material Deformation | Zhang, Duan; Wang, Min; Barclay, Paul | To avoid this difficulty, a different method has been developed by decomposing the velocity gradient matrix into the upper triangle part and the antisymmetric part representing a pure rotation. | Session 12: Materials in Extremes: Simulations of Materials at Extreme Conditions |
| 143 | Phase transitions and new states under extreme conditions from first-principles | Sun, Jian | In this talk, I will introduce some of our recent work on theoretical prediction on high pressure phase transitions, functional materials with interesting properties, and new states of matter under extreme conditions, such as superionic states. | Session 12: Materials in Extremes: Simulations of Materials at Extreme Conditions |
| 144 | Visualization of ultrafast melting with femtosecond electron diffraction | Mo, Mianzhen | With this pump-probe technique, we have recently resolved for the first time the transition between heterogeneous and homogeneous melting regimes in warm dense gold [2]. | Session 13: Materials in Extremes: Warm Dense Matter |
| 145 | Nuclear Quantum Effects in Two-temperature Hydrogen via Orbital-free DFT Path Integral MD | Trickey, Sam; Kang, Dongdong; Luo, Kai; Karasiev, Valentin; Runge, Keith | An increasingly important set of extreme-condition systems has electrons driven to temperature T e far from the ion temperature T i. For such two-temperature hydrogen, we report path integral molecular dynamics calculations driven by state-of-the-art orbital-free DFT calculations for the electrons. | Session 13: Materials in Extremes: Warm Dense Matter |
| 146 | A new capability for large-scale linear scaling Kohn Sham DFT calculations for materials at high temperatures. | Hamel, Sebastien; Bethkenhagen, Mandy; Pask, John; Suryanarayana, Phanish; Sadigh, Babak | We developed a new capability for the accurate and efficient quantum simulation of material properties across an extreme range of densities, pressures and temperatures. | Session 13: Materials in Extremes: Warm Dense Matter |
| 147 | Atom-in-jellium equations of state and melt curves in the white dwarf regime | Swift, Damian; Lockard, Thomas; Hamel, Sebastien; Wu, Christine; Benedict, Lorin; Sterne, Philip; Whitley, Heather | For elements for which low pressure melting satisfies the same amplitude criterion, such as Al, this melt model thus gives a likely estimate of the melt curve over the full range of normal electronic matter; for the other elements, it provides a useful constraint on the melt locus. | Session 13: Materials in Extremes: Warm Dense Matter |
| 148 | First Principles Calculations of the Equation of State of MgSiO3 in the Gigabar Regime | Gonzalez, Felipe; Soubiran, Francois; Peterson, Henry; Militzer, Burkhard | Using path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) simulations, we study the properties of MgSiO 3 enstatite in the regime of warm dense matter. | Session 13: Materials in Extremes: Warm Dense Matter |
| 149 | Ionization Potential Depression in Dense Plasmas Predicted with Ab Initio Methods | Militzer, Burkhard; Böhme, Maximilian; Massacrier, Gerard; Vorberger, Jan; Soubiran, Francois | In their seminal work, Stewart and Pyatt (SP) have developed an analytical model to describe the IPD. | Session 13: Materials in Extremes: Warm Dense Matter |
| 150 | High Temperature Density Functional Theory Calculations | Hollebon, Patrick; Sjostrom, Travis | Here we present a hybrid approach in which the Kohn-Sham equation is solved for the low-lying states only, whilst an orbital-free method is applied to describe the remaining electrons. | Session 13: Materials in Extremes: Warm Dense Matter |
| 151 | Electron-thermal contribution to the equation of state model based on two-temperature quantum molecular dynamics simulations | Yang, Lin; Klepeis, John; Sterne, Philip; Whitley, Heather; Zhang, Shuai | We present results using two-temperature quantum molecular dynamics (QMD) simulations to identify the electron-thermal contributions to the equation of state (EOS) and make comparison with the Purgatorio-based model. | Session 13: Materials in Extremes: Warm Dense Matter |
| 152 | Atom-in-jellium equations of state for high Z elements | Lockard, Tom; Benedict, Lorin; Wu, Christine; Sterne, Philip; Swift, Damian | We have previously reported atom-in-jellium (AJ) predictions of the equation of state (EOS) and melt locus of low- and mid-Z elements. | Session 13: Materials in Extremes: Warm Dense Matter |
| 153 | Multiscale Simulation Method for Plasma Flows | Diaw, Abdourahmane; Haack, Jeff; Mckerns, Mike; Pavel, Robert | In this work, we use uncertainty quantification driven learning algorithms coupled with directed sampling to automate the learning the learning of a multiscale model that is valid for both atomistic processes and continuum phenomena. | Session 13: Materials in Extremes: Warm Dense Matter |
| 154 | Spin-orbit coupling in first-principles optical and X-ray spectroscopy spectra under WDM conditions | Brouwer, Nils; Recoules, Vanina; Torrent, Marc | We present some improvements in the implementation of the calculation of optical and X-Ray spectra. | Session 13: Materials in Extremes: Warm Dense Matter |
| 155 | Quasi-isentropic compression of strongly nonideal plasmas: correlations, degeneracy and plasma phase transitions | Fortov, Vladimir E.; Il’kaev, Radii I.; Kulish, Mikhail I.; Levashov, Pavel R.; Mintsev, Viktor B.; Mochalov, Mikhail A.; Nikolaev, Dmitry N.; Stegailov, Vladimir V. | Remarkable features of helium and deuterium plasma behaviour at these extremely high pressures, temperatures and densities are discussed with the use of nonideal plasma models as well as of the results of computer simulation calculations using first principle approaches. | Session 13: Materials in Extremes: Warm Dense Matter |
| 156 | Measurement of the fs laser-induced structural modification process inside transparent materials | Zhang, Lin; Zhong, Zhicheng; Jiang, Hao; Liu, Shiyuan | Here, we proposed a pump-probe based method to detect the laser-induced structural modification process inside transparent material. | Session 13: Materials in Extremes: Warm Dense Matter |
| 157 | Anisotropic hydrolysis susceptibility in deformed polydimethylsiloxanes | Kroonblawd, Matthew; Goldman, Nir; Lewicki, James | Using two levels of quantum chemical theory, we identify a possible electronic driver for strain-induced chemical susceptibility in deformed polydimethylsiloxane (PDMS) chains. | Session 14: Polymers Under Extreme Environmental Conditions |
| 158 | Relating Electrical Properties of Highly Disordered Insulating Materials via the Dispersion Parameter | Gibson, Zachary; Dennison, John | Relating Electrical Properties of Highly Disordered Insulating Materials via the Dispersion Parameter | Session 14: Polymers Under Extreme Environmental Conditions |
| 159 | Atomistic analysis of PBO carbonization process with ReaxFF Reactive Force Field | Kowalik, Malgorzata; Ashraf, Chowdhury; Rajabpour, Siavash; Damirchi, Behzad; Akbarian, Dooman; Mao, Qian; van Duin, Adri | Based on our ReaxFF atomistic-scale reactive molecular dynamics simulations of the direct carbonization of the PBO we proposed a mechanism that might be responsible for an improvement of the mechanical characteristics of the PBO-based CFs with ultrafast heating rate treatment observed in experiment. | Session 14: Polymers Under Extreme Environmental Conditions |
| 160 | Characterization of the shock response of heterogenous polymer foams using multi-point PDV measurements | Lang, John; Huber, Rachel; Maerzke, Katie; Dattelbaum, Dana | Characterization of the shock response of heterogenous polymer foams using multi-point PDV measurements | Session 14: Polymers Under Extreme Environmental Conditions |
| 161 | Investigating the Shock Properties of Polycarbonate | Hawreliak, James | We present measurements of the optical properties of polycarboante at 1550nm and 532nm, the two waves lengths used for velocity interferometery in shock wave experiments. | Session 14: Polymers Under Extreme Environmental Conditions |
| 162 | Polyimide Two-Wave Structure Produced by Shock Compression | Huber, Rachel; Bartram, Brian; Dattelbaum, Dana; GIbson, Lloyd; Lang, John | Through gas gun-driven planar impact we have observed a two-wave structure in PI with velocimetry probes. | Session 14: Polymers Under Extreme Environmental Conditions |
| 163 | 3D-printed polymeric foam under constant compressive strain: constitutive and multiscale models of long-term property changes | Maiti, Amitesh | This talk will highlight several recent results based on the above measurements, including: (1) the prediction of long-term property changes through time-temperature superposition, with uncertainty margins created using statistical bootstrap; (2) the development of an “age aware” constitutive materials model using the Ogden hyperfoam formalism in a Tobolsky two-network scheme; and (3) finite-element stress analysis within X-ray-CT-imaged foam microstructures that illustrates the superior stability of certain 3D printed close-packed frameworks. | Session 14: Polymers Under Extreme Environmental Conditions |
| 164 | Features of shock Hugoniot measurements of underdense materials | Dattelbaum, Dana; Coe, Joshua; Branch, Brittany | We present a summary of features of shock Hugoniots of porous polymers over a range of initial densities, and show the interplays between initial density, shock stress, and normal vs. anomalous regimes. | Session 14: Polymers Under Extreme Environmental Conditions |
| 165 | Efficient Shockwave Energy Dissipation in Dynamic PDMS Networks | Evans, Christopher; Sottos, Nancy; Lee, Jaejun; Porath, Laura; Jing, Brian | We hypothesize and demonstrate that dynamic bonds in polydimethylsiloxane (PDMS) networks can be used as an effective mechanism for dissipating energy, in particular from a shockwave. | Session 14: Polymers Under Extreme Environmental Conditions |
| 166 | Synthesis and Self-Assembly of Multi-Patch Functional Colloids | Böker, Alexander | This talk will discuss the creation of artificial materials systems which can be programmed to self-assemble and may even allow self-replication of structures. | Session 14: Polymers Under Extreme Environmental Conditions |
| 167 | Surface hardness enhancement of ion bombarded polycarbonate | Yeo, Sunmog; Lee, Chang Young; Cho, Won-Je; Hwang, Yong-Seok; Kim, Chorong; Kim, Dong-Seok | We discuss the surface hardness enhancement of PC based on these results. | Session 14: Polymers Under Extreme Environmental Conditions |
| 168 | Pressure-temperature-magnetic field phase diagram of the molecule-based multiferroic (CH3)2NH2]Mn(HCOO)3 | Clune, Amanda; Harms, Nathan; O’Neal, Kenneth; Smith, Kevin; Hughey, Kendall; Obeysekera, Dimuthu; Yang, Junjie; Haddock, John; Dalal, Naresh; Liu, Zhenxian; Musfeldt, Janice | We employ high pressure susceptibility and vibration spectroscopy to reveal the properties of (CH 3) 2NH 2]Mn(HCOO) 3. | Session 15: Static High Pressure Experiments |
| 169 | A new pulse-magnetic field diamond anvil cell | Jackson, Daniel; Chan, Mun | I will present preliminary results from measurements in pulse field at high pressure, and details of the design of the cell. | Session 15: Static High Pressure Experiments |
| 170 | The Role of Hydrogen Bonding in Aromatic Molecular Crystals at High Pressures | Shelton, Hannah; Dera, Przemyslaw; Tkachev, Sergey; Yong, Tommy | The Role of Hydrogen Bonding in Aromatic Molecular Crystals at High Pressures | Session 15: Static High Pressure Experiments |
| 171 | Tuning Octahedral Tilting of Ruddlesden-Popper Chalcogenide via Pressure | Niu, Shanyuan; Ke, Feng; Zhao, Boyang; Ravichandran, Jayakanth; Lin, Yu; Mao, Wendy | Pressure offers a unique perspective to drive such octahedral tilting and study the phase transitions. | Session 15: Static High Pressure Experiments |
| 172 | High Hydrostatic Pressure (0.5–2.5 GPa) Synthesis and Properties of Bulk “nnx” Rare-Earth Nickel Oxides (RnNinOx)* | Irvine, Sara; Ponti, Gregorio; Timmers, Quinn D. B.; Kuklinski, Zachary; Markert, John | The technique 1 can include oxidizers (KClO 4), or can be naturally reducing, the latter augmentable by hydrogen. | Session 15: Static High Pressure Experiments |
| 173 | Superconductivity of platinum hydride PtH | Matsuoka, Takahiro; Hishida, Masahiro; Kuno, Keiji; Hirao, Naohisa; Ohishi, Yasuo; Sasaki, Shigeo; Takahama, Kazushi; Shimizu, Katsuya | We report the ac magnetic susceptibility, electrical resistance, and x-ray diffraction measurements of PtH in diamond anvil cells. | Session 15: Static High Pressure Experiments |
| 174 | O-1earthquake-like precursors: a MaxEnt-μSR MgO study | Boekema, Carolus; Morante, Carlos; Tavakolzadeh, Mina; Freund, Friedemann | [1, 2] Between 200 & 400 °C where O -1 formation occurs, we find evidence of a missing (3 rd μSR) fraction. | Session 15: Static High Pressure Experiments |
| 175 | Relaxation, Viscosity and Density Scaling of the Hydrogen-bonded System Glycerol at Pressures above 5 GPa | Oliver, William; Lyon, Kevin | Relaxation, Viscosity and Density Scaling of the Hydrogen-bonded System Glycerol at Pressures above 5 GPa | Session 15: Static High Pressure Experiments |
| 176 | Observation of nine-fold coordinated amorphous TiO2 at high pressures | Shu, Yu; Kono, Yoshio; Shen, Guoyin; Wang, Yanbin; Hrubiak, Rostislav | We find that CN of both crystalline TiO 2 and a-TiO 2 follows a similar and systematic dependence on the ratio ( γ) of the ionic radii of Ti and O. | Session 15: Static High Pressure Experiments |
| 177 | Enhancing broadband emission in indirect bandgap lead halide perovskites by hydrostatic pressure | DAI, SHENYU; Qin, Zhaojun; Hadjiev, Viktor; Wang, Chong; Wang, Zhiming; Feng, Guoying; Bao, Jiming | This work shows a potential method to control and utilize indirect bandgap perovskites materials in optoelectronic devices. | Session 15: Static High Pressure Experiments |
| 178 | Molecular-Like Equilibrium Behavior of Anatase Nanoparticles in Compressed Hydrothermal Conditions | Zhang, Hengzhong; Yan, Jinyuan; Kunz, Martin; Chen, Bin; Banfield, Jillian | Thermodynamic analysis showed that the phase content of a solid nanophase contributes to the free energy change of the phase equilibrium, in contrast to the textbook knowledge that the thermodynamic activity of a pure solid phase equals one and as such the phase content of a pure solid phase makes no contribution to the equilibrium. | Session 15: Static High Pressure Experiments |
| 179 | Study on refractive index, EOS and polarizability of atomic, molecular and mixted gases at high pressures up to 60 MPa | Li, Chengjun | In this work, bu using optical frequency domain interferometer (OFDI), we measured the refractive index of atomic (He, Ne, Ar, Kr, Xe), molecular (H2, D2, O2, N2, CO, CH4) and mixed gases (H2-D2, H2+Ar, D2+He, He-Ar, He-Xe) up to 60 MPa. | Session 15: Static High Pressure Experiments |
| 180 | Quasi One-Dimensional Compound and Superconductivity Induced by Pressure | Zhu, Jinlong; Zhang, Jun; Wang, Xiancheng; Jin, Changqing | High-pressure techniques were employed to study the emerging physics dependent on interchain hopping, such as the Umklapp scattering effect, spin/charge density wave, superconductivity and non-Fermi liquid behavior. | Session 15: Static High Pressure Experiments |
| 181 | Non-uniform thermal gradient evolution in thermally cycled ytterbium silicate-silicon environmental barrier coatings | Olson, David; Deijkers, Jeroen; Quiambao, Kathleen; Gaskins, John; Opila, Elizabeth; Wadley, Haydn; Hopkins, Patrick | In this work, we examine the microstructural and thermal evolution in ytterbium silicate-silicon environmental barrier coatings. | Session 15: Static High Pressure Experiments |
| 182 | Modeling and experimental studies of neat and metal-doped stishovite, coesite, and quartz under high pressure. | Batyrev, Iskander; Golt, Michael; Sausa, Rosario | We report the modeled enthalpy of the neat and doped crystals, as well as the dependency of the unit-cell parameters, band gaps, and Raman-active modes on pressure, and compare some of these results to those obtained experimentally using a diamond anvil cell. | Session 16: Theory and Simulations of Materials at Extreme Conditions |
| 183 | Dynamics of the High-Pressure Phase Transition in 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) | Steele, Brad; Kroonblawd, Matthew; Kuo, I-Feng | In this work, the dynamics of the phase transition under pressure are investigated using density functional theory and a classical force field. | Session 16: Theory and Simulations of Materials at Extreme Conditions |
| 184 | Pseudopotentials for simulations of materials at extreme conditions | Hamann, D; Pask, John | The ONCVPSP approach [1] has been extended to permit deep core electrons to be active and to accurately reproduce atomic scattering properties to high energies. | Session 16: Theory and Simulations of Materials at Extreme Conditions |
| 185 | Chemical Potential of Nitrogen at High Pressure and High Temperature: Application to Phase Diagram Calculations of Nitrogen-Rich Compounds | Alkhaldi, Hanof; Kroll, Peter | Here, we provide models together with intelligible data for the chemical potential of molecular nitrogen at temperature and pressure conditions relevant for experiments in the diamond anvil cell. | Session 16: Theory and Simulations of Materials at Extreme Conditions |
| 186 | Finite-Temperature Dynamics of Elemental Electrides Under Extreme Conditions | Paul, Reetam; Hu, Suxing; Karasiev, Valentin; Bonev, Stanimir | We investigated the temperature-induced changes in such systems using density functional theory. | Session 16: Theory and Simulations of Materials at Extreme Conditions |
| 187 | A first-principles study on the phase stability of Mg1-xFexN alloys: the unconventional rock-salt occurrence under high pressure | Nunez Valdez, Maribel; Wagner, Johannes | Therefore, we employ ab initio electronic structure calculations based on density functional theory (DFT) to investigate the field stability, structural and magnetic properties of bulk Mg 1-xFe xN. | Session 16: Theory and Simulations of Materials at Extreme Conditions |
| 188 | Local Hydrodynamic Pressure for Strongly Inhomogeneous States | Dufty, James; Wrighton, Jeffrey; Luo, Kai | Local Hydrodynamic Pressure for Strongly Inhomogeneous States | Session 16: Theory and Simulations of Materials at Extreme Conditions |
| 189 | 32 Ages of the universe in just 2 weeks: High-speed Shock-waves in DFT | Wilkins, Jacob; Probert, Matt | In order to more accurately reproduce these mechanisms, we have developed a partially fire-and-forget approach to induce a series of independent shocks into the medium, to determine the shock response of the material. | Session 16: Theory and Simulations of Materials at Extreme Conditions |
| 190 | Study of compaction, preheating and strength in shock compressed porous silica | Koski, Jason; Jones, Keith; Vogler, Tracy; Lane, J Matthew | We develop Hugoniot curves of amorphous SiO 2as a function of initial preheat temperature for T = 300K to T = 600K and a range of porous states ranging from full density (2.2 g/cc) down to aerogel densities (0.22 g/cc). | Session 16: Theory and Simulations of Materials at Extreme Conditions |
| 191 | Accelerating the characterization of energy landscapes with swarm intelligence and machine learning | Zhu, Li; Cohen, Ronald; Strobel, Timothy | Here, we develop a pathway sampling method via swarm intelligence and graph theory and demonstrate that our PALLAS method is an effective tool to help understand phase transformations in solid-state systems. | Session 16: Theory and Simulations of Materials at Extreme Conditions |
| 192 | Anomalies in thermal properties of ferromagnesite (Mg1−xFex)CO3 across the spin transition | Hsu, Han; Crisostomo, Christian; Wang, Wenzhong; Wu, Zhongqing | Anomalies in thermal properties of ferromagnesite (Mg1−xFex)CO3 across the spin transition | Session 16: Theory and Simulations of Materials at Extreme Conditions |
| 193 | Shock compression of dry Air | Mitra, Nilanjan; Pal, Subhadeep | A molecular dynamics based shock compression study is presented for dry air. | Session 16: Theory and Simulations of Materials at Extreme Conditions |