Highlights of Group on Shock Compression of Condensed Matter (GSCCM) Talks @ APS 2023 March Meeting
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TABLE 1: Highlights of Group on Shock Compression of Condensed Matter (GSCCM) Talks @ APS 2023 March Meeting
| Paper | Author(s) | |
|---|---|---|
| 1 | Carbonic Acid Formation Via A Solid-solid Reaction Under High P-T Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report the formation of anhydrate H 2CO 3 via a solid-solid reaction pathway under high P-T conditions using Raman spectroscopy, X-ray diffraction, and visual observations. |
Minseob Kim; Young Jay Ryu; Choong-Shik Yoo; |
| 2 | Sound Velocity and Equation of State of B4C Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Si-doping in B 4C has been shown to delay the amorphization to higher pressures. To understand this high-pressure performance of B 4C, we performed ultrasonic and x-ray diffraction measurements under pressure using several techniques. |
Muhetaer Aihaiti; Charlie Zoller; Rostislav Hrubiak; Curtis Keeney-Benson; Tyrel McQueen; Lucas Pressley; Maddury Somayazulu; Russell Hemley; |
| 3 | Recent Advances in Static Compression Science at XFELs and Synchrotrons Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Simultaneously, the start-up of the European XFEL (EuXFEL) has led to a long-awaited research programme using DACs on an XFEL, where the high-energy x-ray pulses can be used to both pump and probe samples contained within DACs. In this talk, I will describe results from recent DAC experiments at the PETRA-III and ESRF-EBS synchrotrons, and at the EuXFEL, which highlight the new scientific opportunities offered by such facilities. |
Malcolm McMahon; |
| 4 | Neutron Scattering Study of The Quantum Magnet SrCu2(BO3)2 at High Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present the results of our latest high-pressure neutron scattering study of the frustrated quantum magnet SrCu 2(BO 3) 2. |
Mohamed Zayed; Ellen Fogh; |
| 5 | Pressure Effect on Hydrogen Tunneling in Alpha-Mn with The Use of Diamond Anvils Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the present work, using our high-pressure polycrystalline diamond anvils cell for ~1 mm3 sample, recently developed at SNS [2], we confirmed the previous INS results at 30 kbar, and observed the disappearence of the tunneling peak at 70 kbar, in agreement with the prediction. |
Alexander Kolesnikov; Bianca Haberl; Andrey Podlesnyak; Matthew Stone; Reinhard Boehler; Jaimie Molaison; |
| 6 | Metallic Hydrogen: The Question of Metastability Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have studied the properties of MH under pressure in a diamond anvil cell. |
William Ferreira; Morten Moeller; Kiran Linsuain; Jing Song; Ashal Salamat; Ranga Dias; Isaac Silvera; |
| 7 | Accurate Equation of State of Fluid H2-He Mixtures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Accurate Equation of State of Fluid H2-He Mixtures. |
Charles Zoller; Sakun Duwal; Vitali Prakapenka; Stella Chariton; Sergey Tkachev; Muhtar Ahart; Russell Hemley; |
| 8 | Pressure-induced Amorphization and Enhanced Magnetic Order in EuSn2As2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we investigated the influence of pressure on a layered magnetic topological insulator EuSn 2As 2 by experimental probes including synchrotron X-ray diffraction (XRD), X-ray absorption (XAS), and Mössbauer spectroscopy (SMS) combined with theoretical calculations. |
Sudeshna Samanta; Wenli Bi; Yansun Yao; Weiwei Xie; Wei Xu; Jiyong Zhao; Esen E. Alp; Dongzhou Zhang; Jingui Xu; Yuming Xiao; Yogesh Vohra; |
| 9 | Unusual Compressive Behaviour in The Alkali Metals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: While several phase transitions in the alkali metals are accompanied by volume discontinuities, we have recently identified significant anomalies in the compression curves of these elements, indicating that even within phases there may be changes in the electronic structure. We explore these anomalies with a particular focus on Rb, using linearisation plots based on the APL equation of state form which offer a poweful way to identify changes in the compressive behaviour. |
Christian Storm; James McHardy; Sarah Finnegan; Edward Pace; Michael Stevenson; Simon MacLeod; Matthew Duff; Malcolm McMahon; |
| 10 | Accuracy and Precision of A New Microsecond-timescale Temperature Diagnostic for Pulsed-heated Diamond Anvil Cells Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We find that accuracy is better than 41K, and precision is better than 20K at the known melting temperatures of iridium, platinum, and titanium. |
Chris Anto; Zachary Geballe; |
| 11 | Mapping Pressure Distribution in A Diamond Anvil Cell Above 200 GPa Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will present the results of mapping the pressure distribution within a DAC with 2 micron resolution. |
Daniel Campbell; Earl O’Bannon; Jesse Smith; Zsolt Jenei; |
| 12 | Real-time Latent Heat Emission During Dynamic-compression Freezing of Water Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We suggest an alternative hypothesis to corroborate the results presented here with previous work on dynamic compression freezing of liquid water. |
Erin Nissen; |
| 13 | Diversity of Shock Compression Responses in Single Crystal Forsterite Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To determine in-situ shock temperatures, we utilized both discrete wavelength multi-channel optical pyrometry and streaked spectral pyrometry. |
Hannah Shelton; David Brantley; Aidan Hallinan; Jacob Nutall; Ryan Crum; Jinping Hu; Paul Asimow; |
| 14 | Single Crystal X-Ray Diffraction and Raman Spectroscopy of Hydrazine at High Pressures Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Synchrotron single crystal x-ray diffraction and Raman spectroscopy have been used to investigate the structure and vibrational properties of hydrazine up to 52 GPa. Diffraction … |
Roma Ripani; Russell Hemley; Fatemeh Safari; Muhetaer Aihaiti; |
| 15 | Structures and Equation of State of Gadolinium Using In-situ X-ray Diffraction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present direct evidence of phase transitions and melting along the principle Hugoniot in a f-electron lanthanide, gadolinium using in-situ laser shock diffraction at the Dynamic Compression Sector (DCS). |
Sakun Duwal; Chad McCoy; Daniel Dolan; Cody Melton; Marcus Knudson; Christopher Seagle; |
| 16 | Examining The Transition Enthalpy of Sn from Shock Melting Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Dynamic measurements of shock melting in metals using XRD have enabled tightly constrained determination of the extent of the solid-liquid two-phase region along the Hugoniot. The … |
Matthew Beason; Brian Jensen; |
| 17 | Hugoniot, Sound Speed, and Phase Transitions of Sapphire for Pressures 0.2-2.1 TPa Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a wide-range sapphire Hugoniot covering the pressure range 0.2-2.1 TPa and identify pressures where the principal Hugoniot intersects solid-solid phase boundaries and the melt curve. |
Chad McCoy; Pat Kalita; Marcus Knudson; Sakun Duwal; Seth Root; Michael Desjarlais; |
| 18 | High Energy Laser Preheat Characterization for MagLIF Experiments Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Laser preheating is used in Magnetized Liner Inertial Fusion (MagLIF) experiments to set the fuel adiabat before the pulsed-power driven implosion. In previous experiments and … |
Aaron Hansen; Adam Harvey-Thompson; Matthew Weis; Eric Harding; Jeffrey Fein; Matthew Gomez; Matthias Geissel; David Ampleford; Roberto Mancini; Jason Clapp; |
| 19 | Quantifying Shock Response of Additively Manufactured Polymer Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work investigates the mechanical response of two AM polymers subject to shock loading conditions using plate impact experiments. |
Christopher R. Johnson; Bernardo Farfan; Scott Alexander; Ryan Zarate; |
| 20 | Extended X-ray Absorption Fine Structure (EXAFS) Measurements in Ramp Compressed Tantalum at The National Ignition Facility Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present results of experiments at the National Ignition Facility (NIF) that measured EXAFS from tantalum ramp compressed to ~2 Mbar following different initial shock states. |
Andrew Krygier; Hong Sio; Robert Rudd; Stanimir Bonev; Federica Coppari; Amy Coleman; Jon Eggert; Stanislav Stoupin; Yuan Ping; |
| 21 | A New Ceramic/Graphite Composite Micro-Heater for Rapid Resistive Heating in The Diamond Anvil Cell and Dynamic Diamond Anvil Cell Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: These new heaters have the capability to rapidly heat the sample at rates up to 25 K/s, and have been tested up to a maximum temperature of 1100 K. In this talk, I will discuss the development and capabilities of these heaters and present multiple benchmarking case studies, as well as discuss work done on mapping the high temperature high pressure phase boundaries of Sn. |
Daniel Sneed; |
| 22 | Time Resolved X-ray Diffraction Studies on The Non-equilibrium Structural Dynamics of Silicate Glasses at Ultrahigh Pressures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To understand the role of composition in the dynamic response of silicates, we performed laser-driven shock compression experiments on soda-lime glass (SLG) and borosilicate glass (BSG). |
FNU Meera; Rahul Jangid; Scott D. Smith; Jugal Mehta; Yu Hsing Cheng; Pooja Rao; Surya Teja Botu; Spencer Jeppson; Karan Doss; Danqi Yin; Brittney Hauke; Ian Ocampo; Donghoon Kim; Katy Gerace; Silvia Pandolfi; Jared Isobe; Eric Cunningham; Philip Heimann; Hae Ja Lee; Dylan Spaulding; Thomas Duffy; John Mauro; Arianna Gleason; Roopali Kukreja; |
| 23 | Richtmyer-Meshkov Instability Modulation and Phase Transition in Gas Gun Experiments Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The results of these experiments are consistent with hydrodynamic simulations. We will present velocity, optical and X-ray shadow graphic data from these experiments and provide direct comparisons with simulation results. |
Jeffrey Nguyen; Dane Sterbentz; William Schill; Michael Armstrong; Brandon LaLone; Matthew Staska; Jonathan Belof; Andrew Hoff; Hector Lorenzana; |
| 24 | Probing Superconductivity in Superhydride Materials Using Nanoscale Quantum Sensors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To this end, we introduce a novel platform for magnetometry at megabar pressures with high sensitivity and diffraction-limited sub-micron spatial resolution using Nitrogen Vacancy (NV) color centers incorporated directly into the diamond culet. |
Prabudhya Bhattacharyya; Wuhao Chen; Maxwell Block; Bryce Kobrin; Yuanqi Lyu; Thomas Smart; Zhipan Wang; Satcher Hsieh; Shubhayu Chatterjee; Chong Zu; Christopher Laumann; Viktor Struzhkin; Raymond Jeanloz; Xiaoli Huang; Norman Yao; |
| 25 | Observation of Room Temperature Superconductivity in Hydride at Near Ambient Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we report a recent devolopmemts of new materials that exhibits superconductivity at near ambient conditions. |
Ranga Dias; Nathan Dasenbrock-Gammon; Elliot Snider; Raymond McBride; Hiranya Pasan; Dylan Durkee; Nugzari Khalvashi-Sutter; Sachith Dissanayake; Keith Lawler; Ashkan Salamat; |
| 26 | Investigating The Crystal Structure of Nitrogen-Doped Lutetium Hydride at High Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present high pressure X-ray diffraction, Raman spectroscopy and neutron diffraction measurements and explore the pressure dependence of the structure of Nitrogen-Doped Lutetium Hydride. |
Sachith Dissanayake; Elliot Snider; Raymond McBride; Dylan Durkee; Hiranya Pasan Vindana Wadhurawa Mudiyanselage; Ranga Dias; |
| 27 | High-Pressure Magnetic Susceptibility Studies on Carbonaceous Sulfur Hydride Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we report superconductivity in a photochemically transformed carbonaceous sulfur hydride system using a novel double-frequency modulation method with a transition temperature as high as 262 K. Double-frequency method displayed significant improvements over the standard susceptibility technique, allowing the detection of the superconducting transition for very small samples such as Carbonaceous Sulfur Hydride |
Nugzari Khalvashi-Sutter; Sasanka Munasinghe; Elliot Snider; Sachith Dissanayake; Ranga Dias; |
| 28 | Synthesis and Superconducting Properties of Praseodymium Superhydride Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present the synthesis of various Pr-H phases carried out using pure hydrogen and elemental praseodymium. |
NILESH SALKE; Ivan Kruglov; Dmitrii Semenok; Jianshi Zhou; Eran Greenberg; Vitali Prakapenka; Jin Liu; Artem Oganov; Jung-Fu Lin; Russell Hemley; |
| 29 | Pressure-induced Phase Transitions in High Entropy Oxide and Metal Hydrides in DAC at Over 100 GPa Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, several selected crystalline systems were in situ studied under high pressure using synchrotron x-ray diffraction (XRD) technique in diamond anvil cell (DAC). |
Luhong Wang; |
| 30 | Optical Investigations of Pressure-induced Phases in Type-II Weyl Semi-metal WTe2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We investigated pressure-induced variation of structural and electronic phases by optical methods. |
Hwiin Ju; Duk Hyun Lee; Suyong Jung; Jong Seok Lee; |
| 31 | Chemically Tunable High Pressure Phase Transitions in Layered Si2Te3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work demonstrates chemically tuning of thermodynamic behavior and addresses the high pressure phase behavior of silicon telluride. |
Kristie Koski; Catherine Tran; Martin Kunz; |
| 32 | Evidence of Ferromagnetism Collapse and Valence Instability in EuB6 at High Pressures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we structurally compressed EuB 6 crystals utilizing hydrostatic pressures up to 30 GPa and probed magnetic and electronic properties utilizing X-ray spectroscopy techniques such as X-ray Absorption Near Edge Spectroscopy (XANES), X-ray magnetic Circular Dichroism (XMCD) and Synchrotron Mossbauer Spesctroscopy (SMS). |
Leonardo Oparacz Kutelak; Ricardo Donizeth Dos Reis; Gilberto Fabbris; Lucas Francisco; Gustavo Lombardi; Eduardo Poldi; Daniel Haskel; Esen Alp; Wenli Bi; Narcizo Souza Neto; Raimundas Sereika; Flavio Gandra; Priscila Rosa; Jiyong Zhao; |
| 33 | Electrical Transport Properties of Ti53Zr27Ni20 Quasicrystals Under High Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Effects of pressure on electronic resistance and the critical magnetic field for Ti 53Zr 27Ni 20 quasicrystals were investigated. Superconducting transition temperature, Tc, … |
Bin Li; Jaeyong Kim; Tuson Park; Sanghwa Lee; Soonbeom Seo; Dongzhou Zhang; |
| 34 | Strain Induced Superconductivity in Semiconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This surprising result indicates that strain engineering with non-hydrostatic stresses may offer an effective tool for generating and tuning superconductivity among covalent solids. Our further work showed that semiconductors like Si and SiC also exhibit intrinsic strain induced superconductivity under distinct uniaxial and multiaxial deformation paths, allowing convenient and robust tuning strategies for exploring the intrinsic connection and reversible transition between the semiconducting and superconducting states of these materials, opening vast untapped structural configurations for rational exploration of tunable emergence and transition of these intricate quantum phenomena in a broad range of materials. |
Chang Liu; |
| 35 | Second Harmonic AC Calorimetry Technique Within A Diamond Anvil Cell Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To this end, we have developed a novel method for the measurement of specific heat within a DAC that is independent of the DAC design and is, therefore, readily compatible with any DACs already performing high pressure resistance measurements. |
Raymond McBride; Ranga Dias; Nathan Dasenbrock-Gammon; Sachith Dissanayake; |
| 36 | Reflectivity Studies on Nitrogen-Doped Lutetium Hydride at High Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The Nitrogen-doped lutetium hydride is a rare-earth hydride which undergoes a dramatic color change and conductivity properties under pressure. In this work, we measure the absolute reflectivity of N-doped lutetium hydride under pressure and fit Drude-Lorentz mathematical models to these reflections. |
Hiranya Pasan Vindana Wadhurawa Mudiyanselage; Raymond McBride; Sachith Dissanayake; Ranga Dias; |
| 37 | Light and Warm Superconductors: Fact or Fiction? Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: BCS theory predicts that light elements should make high temperature superconductors, and that is the consensus in the physics community. |
Jorge Hirsch; |
| 38 | Crystal Structure and Melting of Dynamically Compressed Planetary Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Dynamic compression experiments are important for understanding the high-pressure behavior of planetary building block materials, providing critical input for models of planetary … |
Sally June Tracy; |
| 39 | Hydrogen Bond Symmetrization and High-Spin to Low-Spin Transition of Ε-FeOOH at The Pressure of Earth’s Lower Mantle Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: ε-FeOOH may be an important carrier of water into the deep Earth and is a rich system that serves as a model for understanding two widely observed types of pressure-induced phase transitions: hydrogen bond symmetrization, and the high-spin to low-spin transition of the iron cation. We use spin-polarized density functional theory at the PBEsol+U level to investigate structure, energetics, equation of state, phonon dispersion, elasticity, and electronic structure of this phase. |
Leslie Insixiengmay; Lars Stixrude; |
| 40 | Rock-Ice Mixtures in The Interiors of Massive Water Worlds Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we use density functional molecular dynamics (DFT-MD) simulations to investigate the miscibility and dynamics a major end-member silicate phase bridgmanite (MgSiO3), and water (H2O) at extreme conditions pertinent to the rock-ice boundary layer within water worlds. |
Tanja Kovacevic; Felipe Gonzalez; Sarah Stewart; Burkhard Militzer; |
| 41 | Heat and Charge Transport of H2O in The Deep Interior of Uranus Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We use ab initio molecular dynamics simulations and the Green-Kubo theory of linear response to determine the thermal and electrical conductivity of H 2O, leveraging recently discovered invariance principles in the numerical computation of transport coefficients, and cepstral analysis of the flux time series. |
Lars Stixrude; Stefano Baroni; Federico Grasselli; |
| 42 | Anharmonic Phonons in High-pressure Hydrogen and Hydrogen-rich Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we introduce a framework to compute accurate phonons in atomic[1] and molecular[2] crystals even in case of strong quantum anharmonicity. |
Michele Casula; Tommaso Morresi; Lorenzo Paulatto; Rodolphe Vuilleumier; |
| 43 | Emergence of Superconductivity in Phase VI of Solid Hydrogen at High Pressures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that superconductivity emerges in the Cmca-12 molecular phase VI at pressures at least higher than 450 GPa, an estimate that is shifted to 512 GPa considering more advanced electronic interactions. |
Dorde Dangic; Lorenzo Monacelli; Francesco Mauri; Ion Errea; |
| 44 | Liquid Silane at High Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we report results from first principles on the electronic and structural transitions in compressed liquid SiH 4predicting a rich fluid phase diagram. |
Yaye Hamidou Badjo; Brian Boates; Bidhan Saha; Stanimir Bonev; |
| 45 | Ablation of Carbon-based Heat Shield Materials in Jupiter-like Heating Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we report on experiments utilizing the DIII-D tokamak to investigate the ablation of various carbonaceous materials and assess their feasibility for use in thermal protection systems on spacecraft traveling to Jupiter. |
Eva Kostadinova; Christopher Mehta; Dmitri Orlov; |
| 46 | The Structure of Liquid Atomic Hydrogen Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using a model based on first-principles calculations, we investigated the structure of liquid atomic hydrogen near the predicted melting line. |
Kevin Ly; David Ceperley; |
| 47 | Material Ablation During Entries Into The Venusian Atmosphere Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present the results form a numerical model solving two equations which describe the time evolution of velocity and mass as a function of entry conditions. |
Christopher Mehta; Evdokiya (Eva) Kostadinova; Dmitry Orlov; |
| 48 | Spacecraft Heat Shield Study in The DIII-D Tokamak Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A study of carbon ablation at high heat flux relevant to hypervelocity spacecraft entries was performed in the DIII-D tokamak. |
Dmitriy Orlov; Eva Kostadinova; Igor Bykov; Roman Smirnov; Dmitry Rudakov; Michael Hanson; Christopher Mehta; |
| 49 | Unprecedented Accuracy of The Equation of State and Band-gap Closure Dynamics of Warm Dense Krypton from First-principles Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using recently developed thermal exchange-correlation (XC) density functionals, meta-GGA level T-SCAN-L, and hybrid KDT0, we perform fully consistent density functional theory molecular dynamics (MD) simulations to explore the equation of state and optical properties of krypton in density and temperature range of 2.6 to 8.0 g/cm 3 and 1 to 60 kK, respectively. |
Rati Goshadze; Valentin Karasiev; Deyan Mihaylov; Suxing Hu; |
| 50 | Effects on Pre-Applied Compression on Tensile-Strength of 3-Dimensional Graphene Foams Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we investigate the mechanical properties and deformation mechanisms of GrFs in the tensile test followed by compression, using molecular dynamics simulation. |
Woo Kyun Kim; Huyan Li; |
| 51 | Crystal Structure Prediction Starting from A Liquid Using Machine-learning Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk we will discuss the feasibility of finite-temperature structure prediction by quenching liquids in large-scale simulations with machine learning (ML) potentials. |
Aniruddha Dive; James Chapman; Stanimir Bonev; |
| 52 | Automatic Differentiation in Dynamic Topology Optimization Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By taking advantage of the sequential structure of time dependent problems, we develop rapid algorithms for gradient calculations that can be utilized in a large variety of different contexts. |
Kevin Korner; |
| 53 | Machine Learning-based Quantum Accurate Interatomic Potentials for Warm Dense Matter Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we propose a method to construct ML-IAPs from DFT data based on SNAP descriptors [2]. |
Sandeep Kumar; Hossein Tahmasbi; Mani Lokamani; Kushal Ramakrishna; Attila Cangi; |
| 54 | Development of Artificial Intelligence-based Interatomic Potentials High-Entropy Diborides for Modelling The Physical and Thermal Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The interatomic potentials designed for binary/high entropy diborides, and ultra-high temperature composites (UHTC) have been developed through the implementation of deep neural … |
Nur Aziz Octoviawan; Gregory Hilmas; William Fahrenholtz; Ridwan Sakidja; |
| 55 | Ab Initio High Pressure and Temperature Phase Diagram of Au Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We used MLACS and thermodynamic integration to extract Gibbs free energies of fcc, bcc and hcp phases, and built the phase diagram of Au between 0 and 1 TPa and from 0 K to 10 000 K. |
Johann Bouchet; Pauline Richard; Francois Bottin; Grégory Geneste; Alois Castellano; Romuad Béjaud; |
| 56 | Stable Solid Molecular Hydrogen Above 900K from A Machine-learned Potential Trained with Diffusion Quantum Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have produced a substantial publicly accessible QMC database for training interatomic potentials and used it to train a deep-neural network ML potential using QMC forces. |
Scott Jensen; Hongwei Niu; Yubo Yang; Markus Holzmann; CARLO PIERLEONI; David Ceperley; |
| 57 | Variant Selections Under Shock-induced Phase Transformation and Deformation Twinning in BCC Metal Microstructures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk will discuss the use of virtual XRD and a newly developed virtual texture analysis (VirTex) algorithm to characterize the variant selections and their plasticity contributions during plastic deformation. |
Avinash Dongare; Avanish Mishra; Marco Echeverria; Ke Ma; |
| 58 | Vortical Flow and The Modulationof Jetting Processes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a combined theoretical/computational framework to model jetting processes following shockwave/interface interactions. |
William Schill; |
| 59 | Finite-temperature Lattice Dynamics of FeV at High Pressure from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The phonon dispersions of FeV in the B2 crystal structure computed using the finite displacement method and density functional theory (DFT) data show that the system becomes mechanically unstable when the lattice parameter is smaller than 2.78 Å. |
Jorge Munoz; Homero Reyes Pulido; BIMAL K C; Russell Hemley; Ravhi Kumar; |
| 60 | Superconductivity of Cerium Hydride at High Pressure from DFT+DFPT+DMFT Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we propose a novel method to calculate the density of states, band structure, and phonon dispersion combining density functional theory with dynamical mean-field theory (DFT+DMFT). |
Yao Wei; Siyu Chen; Evgeny Plekhanov; Samuel Poncé; Bartomeu Monserrat; Cedric Weber; |
| 61 | GPU-Accelerated Lattice Boltzmann Method for Shock Physics Computations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we implement a GPU-accelerated LBM method that can resolve shocks at moderate Mach numbers. |
Peter Yeh; |
| 62 | AI-enhanced Prediction of High-pressure Phase Transformations Induced By Electron-phonon Interaction Using Random Structure Searching Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: As an application, we performed predictive simulations of the high-pressure phase transformations of hydrazine borane induced by electron-phonon interaction. |
Anguang Hu; Hsu Kiang (James) Ooi; Mohammad Sajjad Ghaemi; |
| 63 | Structure Search on H2-PRE Phase of Solid Hydrogen: Diffusion Monte Carlo Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will describe the context of our work from the simulation point of view. |
Tom Ichibha; Yunwei Zhang; Kenta Hongo; Ryo Maezono; Fernando Reboredo; |
| 64 | Modeling of Interfacial Processes of Gas Hydrate Systems for Engineering Applications at Extreme Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work uses MD to characterize the temperature and pressure effects on the interfacial tension, energy of interfaces, and growth rate of natural gas hydrates understand their performance in extreme environments and prove that advanced computational characterization techniques explain structural and transport properties under extreme environments. |
Samuel Mathews; Andre Guerra; Alejandro Rey; Phillip Servio; |
| 65 | High Pressure Effects on Plastic Deformation of Molecular Crystals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we consider molecular crystal HMX and evaluate by atomistic simulations the effect of pressure on the Peierls stress and mobility of dislocations, with implications for the pressure dependent yield stress and strain rate sensitivity. |
Zhaocheng Zhang; |
| 66 | Structural Stability of Sr2IrO4 at High Pressure: A Density Functional Theory Investigation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using density functional theory, we investigated the stability of different structures of Sr 2IrO 4 as a function of pressure through both the equation of state and the phonon frequencies as calculated by finite displacement. |
Boyang Zheng; Xiang Li; Vincent Crespi; |
| 67 | Monocrystalline SI Methane Hydrate’s Stability Performance Under Pressure Determined By The Law of Mixture Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This research aims to learn how methane hydrates behave under pressure by applying density functional theory to simulate extreme situations. |
Xiaodan Zhu; Alejandro Rey; Phillip Servio; |
| 68 | Spin Crossover in Ferropericlase: Beyond Ideal HS-LS Ideal Solid Solution Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present results of thermodynamic properties computed using a free energy model that goes beyond the ideal HS-LS solid solution framework. |
Jingyi Zhuang; Yang Sun; Renata Wentzcovitch; |
| 69 | Pressure Induced Structural Transformation in Ni2Mn2-xInx Shape Memory Alloys Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report on the structural phases that emerge under pressure, the transformation pathways, and the effects of hysteresis, and we present first-principles analysis of the role of magnetostructural coupling on the observed transformation behavior. |
Brian Blankenau; Elif Ertekin; Ravhi Kumar; Tianyu Su; |
| 70 | Ti-6Al-4V to Over 1.2 Terapascals: Shock Hugoniot and Off-Hugoniot Release Experiments, Ab-initio Calculations and A Broad-Range Multiphase EOS Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We extend the principal shock Hugoniot for Ti64 to more than threefold compression, up to over 1.2 TPa with high-fidelity experimental shock compression data measured on Sandia’s Z machine. |
Pat Kalita; Kyle Cochrane; Marcus Knudson; Seth Root; Tommy Ao; Carrie Blada; Jerry Jackson; Jeffry Gluth; Ed Scoglietti; Scott Crockett; |
| 71 | The Metal-semiconductor Transition in Compressed 2M-WSe2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we performed a high-pressure investigation on a newly structured TMD: 2M-WSe 2 up to ~80 GPa through electrical transport and synchrotron x-ray diffraction (XRD) measurements. |
QING DONG; Yuqiang Fang; Shujia Li; Yeonkyu Lee; Ran Liu; Bo Liu; Quanjun Li; Jaeyong Kim; Jeehoon Kim; Fuqiang Huang; Bingbing Liu; |
| 72 | Supervised and Unsupervised Learning in Atomistic Simulations of Materials Under Reactive Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The characterization of these systems under dynamic conditions is often nontrivial, especially for disordered or amorphous phases in which the underlying symmetry of the atomic geometries can be difficult to determine. Here, we focus specifically on two of our efforts to create computational tools to address these problems, namely: (1) the Chebyshev Interaction Model for Efficient Simulation (ChIMES), which is a machine-learned molecular dynamics potential based on linear combinations of many-body Chebyshev polynomials, and (2) the Scalar Graph Order Parameter (SGOP), which characterizes atomic structures based on their graph topologies. |
Nir Goldman; James Chapman; Rebecca Lindsey; Laurence Fried; |
| 73 | Multiscale Strategy for Predicting Radiation Chemistry in Polymers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A primary mode for radiation chemistry arises from ballistic electrons that induce electronic excitations, but subsequent chemical mechanisms are poorly understood. We develop a multiscale modeling strategy to predict this chemistry starting from quantum electrodynamics scattering calculations. |
Matthew Kroonblawd; Anthony Yoshimura; Nir Goldman; Amitesh Maiti; James Lewicki; Andrew Saab; |
| 74 | Ab Initio Study of The Origin of Life in The Upper Mantle of Earth Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we studied the possibility of the origin of life at extreme pressure (P) and temperature (T) conditions as found in Earth’s upper mantle. |
Tao Li; Ding Pan; |
| 75 | High Explosive Shock Initiation Model with Shear Band Reactivity and Carbon Condensation Effects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a reactive flow model that incorporates the enhanced reactivity of shear bands, in addition to other reaction pathways common to ignition and growth, such as the aforementioned hot spot reaction and growth, and carbon condensation kinetics. |
Joel Christenson; Matthew Kroonblawd; Laurence Fried; |
| 76 | Microscopic Mechanism of Nanoscale Shear Bands in An Energetic Molecular Crystal (α-RDX): A First-order Structural Phase Transition Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We predict the formation of similar nanoscale shear bands in RDX subjected to quasistatic isothermal uniaxial compression indicating a common mechanism of shear strain localization under both shock and quasistatic conditions. |
Sergei Izvekov; Betsy Rice; |
| 77 | Large Scale Atomistic Simulations on Polymer-bonded Energetic Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recently, we have developed a PBX builder that can generate three dimensional all-atom PBX systems. Based on this builder, we created multiple PBX systems, each with about 10 million atoms. |
Chunyu Li; |
| 78 | Modeling Carbon Condensation in Detonation of High Explosives: A Tale of Two Approximations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Accordingly, modeling of the condensation kinetics has traditionally been done within the paradigm of the Smoluchowski coagulation with the two standard approximations: (i) the volume fraction of the excess carbon in detonation products is taken to be low, and (ii) the time scale of coalescence of carbon particles upon collision is assumed very short, rendering the overall process diffusion-limited. In this work, we consider the ramifications of lifting these two approximations on modeling of the kinetics of carbon condensation and compare modeling results with recent experimental observations. |
Kirill Velizhanin; Erik Watkins; |
| 79 | Ab-initio Dynamics of The Sp2/sp3 Structural Evolution in Amorphous Carbon (a-C) and (a-CN) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Amorphous carbon (a-C) has attracted considerable interest due to its desirable properties and to understand its complex structure that varies with density and number of impurities. Here we show using ab initio molecular dynamics simulations that the sp 2 and sp 3 content of amorphous carbon, which defines its local structure, evolves over 10s of ps at 3000 K. |
Brad Steele; Sorin Bastea; I-Feng Kuo; |
| 80 | Efficiency of Energy Localization in Hotspot Formation for Complex Pore Collapse Mechanisms Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We find that a complex, lateral collapse mechanism resembling atomic scale extrusion leads to extremely efficient hotspot formation mechanism as low shock pressure. |
Brenden Hamilton; Timothy Germann; |
| 81 | The Speciation of Platinum and Palladium in Aqueous Carbonates Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We aim at obtaining a fundamental understanding of the ion complexes at extreme conditions, including those relevant to hydrothermal and magmatic environments and we compare our results with EXAFS measurements. |
Thi Lien Le; Giulia Galli; |
| 82 | Effects of Chain Length on The Dynamics and Structure of A Model Polyimide Under Uniaxial Loading Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we validate an all-atom molecular dynamics model for a pyromellitic dianhydride (PMDA)-based polyimide with 4,4′-oxydianiline (ODA) separators that include flexible ether linkages. |
Nicholas Liesen; Matthew Kroonblawd; Amitesh Maiti; Christy Fox; Graham Kosiba; Richard Gee; |
| 83 | Pressure Dependence of Sound Velocity, Equation of State, and Structure of Vitons Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Viton A500 and carbon-filled composite Viton are important materials as binders for high explosives and as seals over a wide temperature range. These applications require a … |
Charles Zoller; Jonathan Simon; Rostislav Hrubiak; Curtis Kenney-Benson; Muhtar Ahart; Russell Hemley; |