{"id":386387,"date":"2023-06-28T17:49:25","date_gmt":"2023-06-28T21:49:25","guid":{"rendered":"https:\/\/www.nasa.gov\/?post_type=topic&p=386387"},"modified":"2024-05-20T17:20:42","modified_gmt":"2024-05-20T21:20:42","slug":"computational-materials-group","status":"publish","type":"topic","link":"https:\/\/www.nasa.gov\/intelligent-systems-division\/discovery-and-systems-health\/computational-materials-group\/","title":{"rendered":"Computational Materials Group"},"content":{"rendered":"<div id=\"\" class=\" hds-module hds-module-full wp-block-nasa-blocks-secondary-navigation\"><div class=\"hds-secondary-navigation-wrapper z-top width-100 padding-0\"><div id=\"\" class=\"hds-secondary-navigation width-full border-bottom-1px text-center hds-color-mode-dark hds-module align wp-block-nasa-blocks-hdsnav\"><button type=\"button\" class=\"hds-secondary-nav-mobile-button display-flex tablet:display-flex desktop:display-none width-full flex-align-center bg-carbon-90 border-color-carbon-80 color-spacesuit-white\" aria-expanded=\"false\" aria-controls=\"hds-secondary-nav-track\"><span>Intelligent Systems Division<\/span><svg width=\"16\" height=\"16\" alt=\"\" enable-background=\"new 0 0 400 400\" viewBox=\"0 0 400 400\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\"><path d=\"m4.2 122.2 195.1 195.1 196.5-196.6-37.9-38-157.8 157.8-156.8-156.8z\" \/><\/svg><\/button><div class=\"hds-secondary-nav-track grid-container grid-container-extrawide padding-0 tablet:padding-x-3 desktop:padding-x-2 \"><div class=\"hds-secondary-navigation-menu-items\"><nav><ul class=\"usa-nav__primary usa-accordion flex-justify-center margin-0\"><li class=\"usa-nav__primary-item \"><a class=\"usa-nav__link\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/\">Intelligent Systems Division<\/a><\/li><li class=\"usa-nav__primary-item\"><button type=\"button\" class=\"usa-accordion__button usa-nav__link\" aria-expanded=\"false\" aria-controls=\"basic-nav-section-one\"><span>Ames Exploration Technology Directorate<\/span><svg class=\"hds-desktop-submenu-toggle-icon display-none tablet:display-none desktop:display-block\" width=\"16\" height=\"16\" alt=\"\" enable-background=\"new 0 0 400 400\" viewBox=\"0 0 400 400\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\"><path d=\"m4.2 122.2 195.1 195.1 196.5-196.6-37.9-38-157.8 157.8-156.8-156.8z\" \/><\/svg><svg class=\"hds-mobile-submenu-toggle-icon display-block tablet:display-block desktop:display-none\" width=\"16\" height=\"16\" viewBox=\"0 0 16 16\" fill=\"none\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\"><circle cx=\"8\" cy=\"8\" r=\"7.5\" fill=\"#0B3D91\" stroke=\"white\"\/><rect x=\"4\" y=\"7.6001\" width=\"8\" height=\"0.8\" fill=\"white\"\/><rect class=\"hds-mobile-submenu-toggle-icon-line-vertical\" x=\"7.59998\" y=\"12\" width=\"8\" height=\"0.8\" transform=\"rotate(-90 7.59998 12)\" fill=\"white\"\/><\/svg><\/button><ul id=\"basic-nav-section-one\" class=\"usa-nav__submenu\" hidden><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/ames-exploration-technology\/\">Ames Exploration Technology<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/entry-systems-and-technology-division\/\">Entry Systems and Technology<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/human-factors.arc.nasa.gov\/\" rel=\"noopener\">Human Systems Integration<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/\">Intelligent Systems<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nas.nasa.gov\/\" rel=\"noopener\">NASA Advanced Supercomputing<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/ames\/\">Ames Research Center<\/a><\/li><\/ul><\/li><li class=\"usa-nav__primary-item\"><button type=\"button\" class=\"usa-accordion__button usa-nav__link\" aria-expanded=\"false\" aria-controls=\"basic-nav-section-one\"><span>Autonomous Systems and Robotics<\/span><svg class=\"hds-desktop-submenu-toggle-icon display-none tablet:display-none desktop:display-block\" width=\"16\" height=\"16\" alt=\"\" enable-background=\"new 0 0 400 400\" viewBox=\"0 0 400 400\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\"><path d=\"m4.2 122.2 195.1 195.1 196.5-196.6-37.9-38-157.8 157.8-156.8-156.8z\" \/><\/svg><svg class=\"hds-mobile-submenu-toggle-icon display-block tablet:display-block desktop:display-none\" width=\"16\" height=\"16\" viewBox=\"0 0 16 16\" fill=\"none\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\"><circle cx=\"8\" cy=\"8\" r=\"7.5\" fill=\"#0B3D91\" stroke=\"white\"\/><rect x=\"4\" y=\"7.6001\" width=\"8\" height=\"0.8\" fill=\"white\"\/><rect class=\"hds-mobile-submenu-toggle-icon-line-vertical\" x=\"7.59998\" y=\"12\" width=\"8\" height=\"0.8\" transform=\"rotate(-90 7.59998 12)\" fill=\"white\"\/><\/svg><\/button><ul id=\"basic-nav-section-one\" class=\"usa-nav__submenu\" hidden><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/autonomous-systems-and-robotics\/\">ASR Overview<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/autonomous-systems-and-robotics\/asr-research-groups\/\">ASR Research Groups<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/autonomous-systems-and-robotics\/aces-group\/\">Advanced Control and Evolvable Systems<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/collaborative-and-assistant-systems\/dat-group\/\">Deployable Autonomy Technologies<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/autonomous-systems-and-robotics\/intelligent-robotics-group\/\">Intelligent Robotics<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/autonomous-systems-and-robotics\/planning-and-scheduling-group\/\">Planning and Scheduling<\/a><\/li><\/ul><\/li><li class=\"usa-nav__primary-item\"><button type=\"button\" class=\"usa-accordion__button usa-nav__link\" aria-expanded=\"false\" aria-controls=\"basic-nav-section-one\"><span>Collaborative and Assistant Systems<\/span><svg class=\"hds-desktop-submenu-toggle-icon display-none tablet:display-none desktop:display-block\" width=\"16\" height=\"16\" alt=\"\" enable-background=\"new 0 0 400 400\" viewBox=\"0 0 400 400\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\"><path d=\"m4.2 122.2 195.1 195.1 196.5-196.6-37.9-38-157.8 157.8-156.8-156.8z\" \/><\/svg><svg class=\"hds-mobile-submenu-toggle-icon display-block tablet:display-block desktop:display-none\" width=\"16\" height=\"16\" viewBox=\"0 0 16 16\" fill=\"none\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\"><circle cx=\"8\" cy=\"8\" r=\"7.5\" fill=\"#0B3D91\" stroke=\"white\"\/><rect x=\"4\" y=\"7.6001\" width=\"8\" height=\"0.8\" fill=\"white\"\/><rect class=\"hds-mobile-submenu-toggle-icon-line-vertical\" x=\"7.59998\" y=\"12\" width=\"8\" height=\"0.8\" transform=\"rotate(-90 7.59998 12)\" fill=\"white\"\/><\/svg><\/button><ul id=\"basic-nav-section-one\" class=\"usa-nav__submenu\" hidden><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/collaborative-and-assistant-systems\/\">CAS Overview<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/collaborative-and-assistant-systems\/cas-research-groups\/\">CAS Research Groups<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/collaborative-and-assistant-systems\/data-repository-systems-group\/\">Data Repository Systems<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/collaborative-and-assistant-systems\/decision-support-systems-group\/\">Decision Support Systems<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/collaborative-and-assistant-systems\/enterprise-information-management-group\/\">Enterprise Information Management<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/collaborative-and-assistant-systems\/ground-and-flight-data-systems-group\/\">Ground and Flight Data Systems<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/collaborative-and-assistant-systems\/information-integration-group\/\">Information Integration<\/a><\/li><\/ul><\/li><li class=\"usa-nav__primary-item\"><button type=\"button\" class=\"usa-accordion__button usa-nav__link\" aria-expanded=\"false\" aria-controls=\"basic-nav-section-one\"><span>Discovery and Systems Health<\/span><svg class=\"hds-desktop-submenu-toggle-icon display-none tablet:display-none desktop:display-block\" width=\"16\" height=\"16\" alt=\"\" enable-background=\"new 0 0 400 400\" viewBox=\"0 0 400 400\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\"><path d=\"m4.2 122.2 195.1 195.1 196.5-196.6-37.9-38-157.8 157.8-156.8-156.8z\" \/><\/svg><svg class=\"hds-mobile-submenu-toggle-icon display-block tablet:display-block desktop:display-none\" width=\"16\" height=\"16\" viewBox=\"0 0 16 16\" fill=\"none\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\"><circle cx=\"8\" cy=\"8\" r=\"7.5\" fill=\"#0B3D91\" stroke=\"white\"\/><rect x=\"4\" y=\"7.6001\" width=\"8\" height=\"0.8\" fill=\"white\"\/><rect class=\"hds-mobile-submenu-toggle-icon-line-vertical\" x=\"7.59998\" y=\"12\" width=\"8\" height=\"0.8\" transform=\"rotate(-90 7.59998 12)\" fill=\"white\"\/><\/svg><\/button><ul id=\"basic-nav-section-one\" class=\"usa-nav__submenu\" hidden><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/discovery-and-systems-health\/\">DaSH Overview<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/discovery-and-systems-health\/dash-research-groups\/\">DaSH Research Groups<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/discovery-and-systems-health\/applied-physics-group\/\">Applied Physics<\/a><\/li><li class=\"usa-nav__submenu-item usa-current\"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/discovery-and-systems-health\/computational-materials-group\/\">Computational Materials<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/discovery-and-systems-health\/data-sciences-group\/\">Data Sciences<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/discovery-and-systems-health\/diagnostics-and-prognostics-group\/\">Diagnostics and Prognostics<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/discovery-and-systems-health\/ishm-technology-insertion-projects-group\/\">ISHM Technology Insertion Projects<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/discovery-and-systems-health\/pcoe\/\">Prognostics Center of Excellence<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/discovery-and-systems-health\/nasa-quail\/\">Quantum Artificial Intelligence Laboratory<\/a><\/li><\/ul><\/li><li class=\"usa-nav__primary-item\"><button type=\"button\" class=\"usa-accordion__button usa-nav__link\" aria-expanded=\"false\" aria-controls=\"basic-nav-section-one\"><span>Robust Software Engineering<\/span><svg class=\"hds-desktop-submenu-toggle-icon display-none tablet:display-none desktop:display-block\" width=\"16\" height=\"16\" alt=\"\" enable-background=\"new 0 0 400 400\" viewBox=\"0 0 400 400\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\"><path d=\"m4.2 122.2 195.1 195.1 196.5-196.6-37.9-38-157.8 157.8-156.8-156.8z\" \/><\/svg><svg class=\"hds-mobile-submenu-toggle-icon display-block tablet:display-block desktop:display-none\" width=\"16\" height=\"16\" viewBox=\"0 0 16 16\" fill=\"none\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\"><circle cx=\"8\" cy=\"8\" r=\"7.5\" fill=\"#0B3D91\" stroke=\"white\"\/><rect x=\"4\" y=\"7.6001\" width=\"8\" height=\"0.8\" fill=\"white\"\/><rect class=\"hds-mobile-submenu-toggle-icon-line-vertical\" x=\"7.59998\" y=\"12\" width=\"8\" height=\"0.8\" transform=\"rotate(-90 7.59998 12)\" fill=\"white\"\/><\/svg><\/button><ul id=\"basic-nav-section-one\" class=\"usa-nav__submenu\" hidden><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/robust-software-engineering\/\">RSE Overview<\/a><\/li><li class=\"usa-nav__submenu-item \"><a class=\"usa-nav__link\" target=\"_self\" href=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/robust-software-engineering\/core-avionics-and-software-technologies-group\/\">Core Avionics and Software Technologies<\/a><\/li><\/ul><\/li><\/ul><\/nav><\/div><\/div><\/div><\/div><\/div>\n\n\n<h1 class=\"wp-block-heading\">Computational Materials Group<\/h1>\n\n\n\n<div style=\"height:82px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n<div id=\"\" class=\"hds-media hds-module wp-block-image\"><div class=\"margin-left-auto margin-right-auto nasa-block-align-wide\"><div class=\"hds-media-wrapper margin-left-auto margin-right-auto\"><figure class=\"hds-media-inner hds-cover-wrapper hds-media-ratio-none \"><a href=\"https:\/\/www.nasa.gov\/wp-content\/uploads\/2023\/06\/picture1-1.svg\"><img fetchpriority=\"high\" decoding=\"async\" width=\"3192\" height=\"1156\" src=\"https:\/\/www.nasa.gov\/wp-content\/uploads\/2023\/06\/picture1-1.svg?w=2048\" class=\"attachment-2048x2048 size-2048x2048\" alt=\"\" style=\"transform: scale(1); transform-origin: 50% 50%; object-position: 50% 50%; object-fit: cover;\" block_context=\"nasa-block\" loading=\"eager\" \/><\/a><\/figure><\/div><\/div><\/div>\n\n\n<div style=\"height:10px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<h3 class=\"wp-block-heading\">Overview<\/h3>\n\n\n\n<p>The Computational Materials (CM) Group provides expertise in multiscale modeling, theory and simulation of materials, devices, and biosystems. Our goal is to develop new materials and biosystems for NASA\u2019s high-performance applications.<\/p>\n\n\n\n<p>Our approach is in the spirit of national initiatives such as the Material Genome Initiative (MGI), Integrated Computational Materials Engineering (ICME) and the NASA Vision 2040 Roadmap for Integrated, Multiscale Modeling and Simulations of Materials and Systems.<\/p>\n\n\n\n<p>We participate in multi-disciplinary teams (chemists, physicists, material scientists, engineers) working on both experimental and computational issues. A combination of fundamental modeling, computational high-throughput screening and data science methods, e.g., machine learning, are used to find innovative solutions to NASA or national technology challenges. Our methods range from first principles, ab initio computations (e.g., density functional theory), to computational chemistry to molecular dynamics simulations to multiphysics modeling.<\/p>\n\n\n\n<p>Applications of interest are wide ranging. Advanced energy storage systems, e.g., batteries, are a long standing focus area to support NASA\u2019s goal in green aviation and electric aircraft development. \u201cBeyond Li-ion\u201d battery chemistries such as Li-Air, Li-S, etc., have been considered. Battery activities include computational chemistry of electrolyte decomposition and interfacial processes, molecular dynamics simulations of electrolytes, high-throughput screening and machine learning for novel cathode materials and electrolyte formulations, multiphysics simulations of cells and packs, etc.<\/p>\n\n\n\n<p>Novel metal alloys are a significant focus area including shape memory alloys (actuators), Ni superalloys (high temperature applications), high entropy alloys (additive manufacturing), and magnetic systems. DFT computations, interatomic potential development and MD simulations of thermodynamic and mechanical process are pursued.<\/p>\n\n\n\n<p>We have extensive expertise in polymer simulations and multiscale modeling for ablative materials (phenolic) and structural composites and interfaces (epoxies).<\/p>\n\n\n\n<p>We collaborate widely with researchers at other NASA Centers, other government Agencies, universities, industry, and internationally. Discussions with researchers with common interests are welcome and encouraged.<\/p>\n\n\n\n<p>We frequently have open positions for researchers, visitors, postdocs, and interns.<\/p>\n\n\n\n<div style=\"height:10px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<h3 class=\"wp-block-heading\">Recent Publications<\/h3>\n\n\n\n<ul>\n<li>M. Khasin, M.R. Mehta, C. Kulkarni, J.W. Lawson. Dynamical model reduction for long horizon thermal prognostics for Li-ion batteries. <em>J. Power Sources<\/em>, 604 (2024), p 234442<\/li>\n\n\n\n<li>O. Benafan, G.S. Gigelow, A. Garg, L.G. Wilson, R.B. Rogers, E.J. Young-Dohe, D.F. Johnson, D.A. Sheiman, J.W. Lawson, Z. Wu. Ultra-high temperature shape memory behavior in Ni-Ti-Hf alloys. <em>Shap. Mem. Superelasticity<\/em>, (2024), p 2199<\/li>\n\n\n\n<li>A. Ravichandran, S. Honrao, S.R. Xie, E. Fonseca, J.W. Lawson. Computational design of low melting eutectics of molten salts: a combined machine learning and thermodynamic modeling approach. <em>J. Phys. Chem Lett.<\/em>, 15 (2024), p 121<\/li>\n\n\n\n<li>A. Ravichandran, J.C. Araque, J.W. Lawson. Interpretable graph neural networks for predicting the functional state of protein kinases. <em>Proteins: Structure, Function, and Bioinformatics, <\/em>(2023), p 1<\/li>\n\n\n\n<li>Z. Wu, H. Malmir, O. Benafan, J.W. Lawson. Predicting the martensitic transition temperatures in ternary shape memory alloys Ni0.5Ti0.5-xHfx from first-principles calculations. <em>Acta Mater<\/em>., 261 (2023), p 119362<\/li>\n\n\n\n<li>Z. Wu, O. Benafan, J.W. Lawson. Origin of the asymmetry in martensitic phase transitions in off-stoichiometric NiTi near equiatomic composition. <em>Phys. Rev. B<\/em>, 108 (2023), p L140103<\/li>\n\n\n\n<li>G. Plummer, M.I. Mendelev, J.W. Lawson. Microstructural mechanisms of hysteresis and transformation width in NiTi alloys from molecular dynamics simulations. <em>J. Phys.: Condens. Matter<\/em>, 35 (2023), p 495404<\/li>\n\n\n\n<li>N.A. Zarkevich, T.M. Smith, J.W. Lawson. Energy landscape in NiCoCr-based middle entropy alloys. <em>J. Alloys Compd, <\/em>963 (2023), p 171150<\/li>\n\n\n\n<li>N.A. Zarkevich, T.M. Smith, J.W. Lawson. Energy-composition relation in Ni3(Al(1-x) Xx) phases. <em>Crystal,<\/em> 13(6) (2023), p. 943<\/li>\n\n\n\n<li>T.M. Smith, C.A. Kantzos, N.A. Zarkevich, P. Gradl, A.C. Thompson, T.P. Gabb, J.W. Lawson. GRX-810: a 3D printable alloy designed for extreme environments. <em>Nature, <\/em>617 (2023), p 513-518<\/li>\n\n\n\n<li>V.V. Borovikov, M.I. Mendelev, T.M. Smith, J.W. Lawson. Molecular dynamics simulation of twin nucleation and growth in Ni-based superalloys. <em>Int. J. Plastic.,<\/em> 166 (2023), p 103645<\/li>\n\n\n\n<li>V.V. Borovikov, M.I. Mendelev, T.M. Smith, J.W. Lawson. Dislocation-assisted diffusion-mediated atomic reshuffling in the Kolbe mechanism for micro-twinning in Ni-based superalloys. <em>Scr. Mater.,<\/em> 232 (2023), p 115475<\/li>\n\n\n\n<li>K.B. Knudsen, P.L. Arrechea, R.P. Viggiano, D.A. Dornbusch, J.W. Mullinax, C.W. Bauschlicher, J.B. Haskins, B. Nguyen, J.W. Lawson, B.D. McCloskey. Amide and urea based solvents for Li-O2 batteries. Part I: experimental evaluation. <em>J. Phys. Chem. C,<\/em> 127 (2023), p 7037<\/li>\n\n\n\n<li>J.W. Mullinax, C.W. Bauschlicher, K.B. Knudsen, P.L. Arrechea, R.P. Viggiano, D.A. Dornbusch, J.B. Haskins, B. Nguyen, B.D. McCloskey, J.W. Lawson. Amide and urea based solvents for Li-O2 batteries. Part II: evaluation of decomposition pathways using density functional theory. <em>J. Phys. Chem. C,<\/em> 127 (2023), p 7043<\/li>\n\n\n\n<li>J.P. Tavenner, M.I. Mendelev, J.W. Lawson. Molecular dynamics based kinetic Monte Carlo simulations for accelerated diffusion. <em>Comput. Mater. Sci<\/em>., 218 (2023), p 111929<\/li>\n\n\n\n<li>S.R. Honrao, O. Benafan, J.W. Lawson. Data-driven study of shape memory behavior in multi-component Ni-Ti alloys in large compositional and processing spaces. <em>Shap. Mem. Superelasticity,<\/em> 9 (2023), p 144<\/li>\n\n\n\n<li>G. Plummer, M.I. Mendelev, J.W. Lawson. Molecular dynamics simulations of austenite-martensite interface migration in NiTi alloy. <em>Phys. Rev. Mat<\/em>., 6 (2022), p 123601<\/li>\n\n\n\n<li>Park, Z. Wu, J.W. Lawson. Mixed-domain charge transport in the S-Se system from first principles. <em>ACS Mater. Lett.,<\/em> 4 (2022), p 2579<\/li>\n\n\n\n<li>J.W. Mulllinax, C.W. Bauschlicher, J.W. Lawson. Modeling singlet oxygen induced degradation pathways of 1,2-dimethoxyethane in Li\u2013O2 batteries through density functional theory. <em>J. Phys. Chem. A,<\/em> 126 (2022), p 7997<\/li>\n\n\n\n<li>Z. Wu, J.W. Lawson. Theory of phase transitions in shape memory alloys NiTi. <em>Phys. Rev. B Lett.,<\/em> 106 (2022), p L140102<\/li>\n\n\n\n<li>C.W. Jang, J.W. Mullinax, J.H. Kang, F.L. Palmieri, T.B. Hudson, J.W. Lawson.  Microscopic deformation and failure modes of high-functionality epoxy resins from bond breaking molecular dynamics simulations and experimental investigations. <em>Polym. Eng. Sci.,<\/em> 62:12 (2022), p 3952<\/li>\n\n\n\n<li>C.W. Jang, J.W. Mullinax, J.W. Lawson. Mechanical properties and failure of aerospace grade epoxy resins from reactive molecular dynamics simulations with nanoscale defects. <em>ACS Appl. Polym. Mater.,<\/em> 4 (2022), p 5269<\/li>\n\n\n\n<li>S. Yang, X. Zhao, Y.H. Lu, E. Barnard, P. Yang, A. Baskin, J.W. Lawson, D. Prendergast, M. Salmeron. The nature of the electrical double layer on suspended graphene electrodes. <em>J. Am. Soc. Chem<\/em>., 144 (2022), p 13327<\/li>\n\n\n\n<li>J. Holoubek, A. Baskin, J.W. Lawson, H. Khemchandani, T.A. Pascal, P. Liu, Z. Chen. Predicting the ion desolvation pathway of lithium electrolytes and their dependence on chemistry and temperature. <em>ACS Energy Lett.<\/em>, 13 (2022), p 4426<\/li>\n\n\n\n<li>T.D. Stoffel, J.B. Haskins, J.W. Lawson, S. Markutsya. Coarse-grained dynamically accurate simulations of ionic liquids at vacuum interfaces. <em>J. Chem. Phys. B,<\/em> 126 (2022), p 1819<\/li>\n<\/ul>\n\n\n\n<div style=\"height:10px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<h3 class=\"wp-block-heading\">Team<\/h3>\n\n\n\n<div style=\"height:10px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<p><strong>Group Lead<\/strong><br>John Lawson<\/p>\n\n\n\n<div style=\"height:12px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<p><strong>Group Members<\/strong><\/p>\n\n\n\n<p>Valery Borovikov<\/p>\n\n\n\n<p>Michael DeLyser<\/p>\n\n\n\n<p>Kevin Ly<\/p>\n\n\n\n<p>Mohit Mehta<\/p>\n\n\n\n<p>Mikhail Mendelev<\/p>\n\n\n\n<p>Wayne Mullinax<\/p>\n\n\n\n<p>Junsoo Park<\/p>\n\n\n\n<p>Gabriel Plummer<\/p>\n\n\n\n<p>Tyler Quarton<\/p>\n\n\n\n<p>Ashwin Ravichandran<\/p>\n\n\n\n<p>Emmanuel Skountzos<\/p>\n\n\n\n<p>Joakim Halldin Stenlid<\/p>\n\n\n\n<p>Jacob Tavenner<\/p>\n\n\n\n<p>Zhigang Wu<\/p>\n\n\n\n<p>Stephen Xie<\/p>\n\n\n\n<div style=\"height:10px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<p><strong>Alumni<\/strong><\/p>\n\n\n\n<p>Juan Carlos Araque<\/p>\n\n\n\n<p>Pedro Arrechea<\/p>\n\n\n\n<p>Artem Baskin<\/p>\n\n\n\n<p>Eric Bucholz<\/p>\n\n\n\n<p>Jonathan Grunewald<\/p>\n\n\n\n<p>Shreyas Honrao<\/p>\n\n\n\n<p>Chang Woon Jang<\/p>\n\n\n\n<p>Thilanga Liyana-Arachchi<\/p>\n\n\n\n<p>Hessam Malmir<\/p>\n\n\n\n<p>Hieu Pham<\/p>\n\n\n\n<p>Bala Radhakrishnan<\/p>\n\n\n\n<p>Luis Sandoval<\/p>\n\n\n\n<p>Alex Thompson<\/p>\n\n\n\n<p>Handan Yildirim<\/p>\n\n\n\n<div style=\"height:10px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<p><strong>External Collaborators<\/strong><\/p>\n\n\n\n<p>Argonne National Lab<\/p>\n\n\n\n<p>Army Research Lab<\/p>\n\n\n\n<p>Brown University<\/p>\n\n\n\n<p>Clemson University<\/p>\n\n\n\n<p>Deakin University, Australia<\/p>\n\n\n\n<p>ETH-Zurich, Switzerland<\/p>\n\n\n\n<p>IBM Almaden Research Center<\/p>\n\n\n\n<p>Lawrence Berkeley National Laboratory<\/p>\n\n\n\n<p>Massachusetts Institute of Technology<\/p>\n\n\n\n<p>New Mexico State University<\/p>\n\n\n\n<p>Nissan Silicon Valley Center<\/p>\n\n\n\n<p>Northeastern University<\/p>\n\n\n\n<p>Purdue University<\/p>\n\n\n\n<p>San Jose State University<\/p>\n\n\n\n<p>Stanford University<\/p>\n\n\n\n<p>University of California at Berkeley<\/p>\n\n\n\n<p>University of California at San Diego<\/p>\n\n\n\n<p>University of Florida<\/p>\n\n\n\n<p>University of Kentucky<\/p>\n\n\n\n<p>West Virginia University<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Computational Materials Group Overview The Computational Materials (CM) Group provides expertise in multiscale modeling, theory and simulation of materials, devices, and biosystems. Our goal is to develop new materials and biosystems for NASA\u2019s high-performance applications. Our approach is in the spirit of national initiatives such as the Material Genome Initiative (MGI), Integrated Computational Materials Engineering [...]<\/p>\n","protected":false},"author":287,"featured_media":0,"parent":70457,"menu_order":0,"template":"","meta":{"nasa_hds_core_meta_l10n":"en-US","nasa_hds_core_meta_article_editor":"287","nasa_hds_core_meta_article_contacts":[],"nasa_hds_core_meta_article_topic":"","nasa_hds_core_meta_linked_locations":[],"nasa_hds_core_meta_article_related_articles":[],"hds_migrate_meta_pr_release_id":"","hds_migrate_meta_pr_release_type":"","nasa_hds_core_meta_location_x":"","nasa_hds_core_meta_location_y":"","nasa_hds_core_meta_gallery_images":[]},"categories":[2854],"news-tags":[],"internal-terms":[],"coauthors":[10928,13220],"parsely":{"version":"1.1.0","meta":{"@context":"https:\/\/schema.org","@type":"WebPage","headline":"Computational Materials Group","url":"https:\/\/www.nasa.gov\/intelligent-systems-division\/discovery-and-systems-health\/computational-materials-group\/","mainEntityOfPage":{"@type":"WebPage","@id":"https:\/\/www.nasa.gov\/intelligent-systems-division\/discovery-and-systems-health\/computational-materials-group\/"},"thumbnailUrl":"","image":{"@type":"ImageObject","url":""},"articleSection":"NASA Centers & Facilities","author":[{"@type":"Person","name":"Greg Orzech"},{"@type":"Person","name":"Gabriel Plummer"}],"creator":["Greg Orzech","Gabriel Plummer"],"publisher":{"@type":"Organization","name":"NASA","logo":"https:\/\/www.nasa.gov\/wp-content\/themes\/nasa\/assets\/images\/nasa-logo.svg"},"keywords":["NASA Centers & Facilities","Ames Research Center"],"dateCreated":"2023-06-28T21:49:25Z","datePublished":"2023-06-28T21:49:25Z","dateModified":"2024-05-20T21:20:42Z"},"rendered":"<meta name=\"parsely-title\" content=\"Computational Materials Group\" \/>\n<meta name=\"parsely-link\" content=\"https:\/\/www.nasa.gov\/intelligent-systems-division\/discovery-and-systems-health\/computational-materials-group\/\" \/>\n<meta name=\"parsely-type\" content=\"index\" \/>\n<meta name=\"parsely-pub-date\" content=\"2023-06-28T21:49:25Z\" \/>\n<meta name=\"parsely-section\" content=\"NASA Centers & Facilities\" \/>\n<meta name=\"parsely-tags\" content=\"NASA Centers & Facilities,Ames Research Center\" \/>\n<meta name=\"parsely-author\" content=\"Greg Orzech\" \/>\n<meta name=\"parsely-author\" content=\"Gabriel Plummer\" \/>","tracker_url":"https:\/\/cdn.parsely.com\/keys\/nasa.gov\/p.js"},"read_time":6,"time_ago":"12 months","_links":{"self":[{"href":"https:\/\/www.nasa.gov\/wp-json\/wp\/v2\/topic\/386387"}],"collection":[{"href":"https:\/\/www.nasa.gov\/wp-json\/wp\/v2\/topic"}],"about":[{"href":"https:\/\/www.nasa.gov\/wp-json\/wp\/v2\/types\/topic"}],"author":[{"embeddable":true,"href":"https:\/\/www.nasa.gov\/wp-json\/wp\/v2\/users\/287"}],"version-history":[{"count":10,"href":"https:\/\/www.nasa.gov\/wp-json\/wp\/v2\/topic\/386387\/revisions"}],"predecessor-version":[{"id":663572,"href":"https:\/\/www.nasa.gov\/wp-json\/wp\/v2\/topic\/386387\/revisions\/663572"}],"up":[{"embeddable":true,"href":"https:\/\/www.nasa.gov\/wp-json\/wp\/v2\/topic\/70457"}],"wp:attachment":[{"href":"https:\/\/www.nasa.gov\/wp-json\/wp\/v2\/media?parent=386387"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.nasa.gov\/wp-json\/wp\/v2\/categories?post=386387"},{"taxonomy":"news-tags","embeddable":true,"href":"https:\/\/www.nasa.gov\/wp-json\/wp\/v2\/news-tags?post=386387"},{"taxonomy":"internal-terms","embeddable":true,"href":"https:\/\/www.nasa.gov\/wp-json\/wp\/v2\/internal-terms?post=386387"},{"taxonomy":"author","embeddable":true,"href":"https:\/\/www.nasa.gov\/wp-json\/wp\/v2\/coauthors?post=386387"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}