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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’s high-performance applications.

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.

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.

Applications of interest are wide ranging. Advanced energy storage systems, e.g., batteries, are a long standing focus area to support NASA’s goal in green aviation and electric aircraft development. “Beyond Li-ion” 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.

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.

We have extensive expertise in polymer simulations and multiscale modeling for ablative materials (phenolic) and structural composites and interfaces (epoxies).

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.

We frequently have open positions for researchers, visitors, postdocs, and interns.

Recent Publications

  • M.R. Mehta, K.M. Crowley, M. Khasin, C.S Kulkarni, B. DeMattia, J.W. Lawson. Anomaly detection in Li-ion cells using physics based reduced order thermal models. J. Power Sources 631, (2025), p 236190
  • G. Plummer, M.I. Mendelev, J.W. Lawson. Interactions of austenite-martensite interfaces with Ni4Ti3 precipitates in NiTi shape memory alloys: a molecular dynamics investigation. Int. J. Plastic. 184, (2025), p 104203
  • E.N. Skountzos, A. Ravichandran, J.W. Lawson. Interfacial characteristics of ice-supporting substrates via molecular dynamics simulation. Langmuir 40, (2024), p 26864
  • V.V. Borovikov, M.I. Mendelev, T.M. Smith, J.W. Lawson. Stability of high energy superlattice faults in Ni-based superalloys from atomistic simulations. Int. J. Plastic. 184, (2024), p 104199
  • Z. Zhu, J. Park, H Sahasrabuddhe, A. Ganose, R. Chang, J.W. Lawson, A. Jain. A high-throughput framework for lattice dynamics. NPJ Comput. Mater. 10, 258, (2024)
  • S.R. Xie, S.J. Honrao, J.W. Lawson. High throughput screening of Li solid state electrolytes with bond valence methods and machine learning. Chem. Mater. 36, (2024), p 9320
  • J. Park, Z. Wu, J.W. Lawson. Thermodynamic integration by statistical sampling of ensembles of dynamically unstable solids without molecular dynamics. Phys. Rev. B. 110, (2024), p 144104
  • Z. Wu and J.W. Lawson Phase transition in the shape memory alloy NiTi described by the SCAN meta-GGA functional. J. Chem. Phys. 161, (2024), p. 134104
  • V.V. Borovikov, M.I. Mendelev, T.M. Smith, J.W. Lawson, “Effects of alloying elements on twinning in Ni-based superalloys”,  In: J. Cormier et al. Superalloys 2024
  • A. Aggarwal, K. Gordiz, A. Baskin, D. Vivona, J. H. Stenlid, J.W. Lawson, J.C. Grossman, Y. Shao-Horn. Revealing the molecular origins of driving forces and kinetic barriers for Li+ ion transport across electrode-electrolyte interfaces. J. Chem. Phys. 128, (2024), p 12903
  • J.P. Tavenner, M.I. Mendelev, R. Neuberger, R. Arroyave, R. Otis, J.W. Lawson. Determination of gamma/gamma’ interface free energy for solid state precipitation in Ni-Al alloys from molecular dynamics simulation. J. Chem. Phys. 161, (2024), p 041102
  • C. Kulkarni, M.R. Mehta, M. Khasin, J.W. Lawson. A prognostics framework for battery health monitoring integrated with thermal modeling. AIAA Aviation Forum and ASCEND co-located Conference Proceedings, July 29, 2024, Las Vegas, Nevada
  • J. H. Stenlid, P. Zguns, A. Aggarwal, K. Gordiz, D. Vivona, A. Baskin, Y. Shao-Horn, J.W. Lawson. Atomic-scale modeling of charge transfer at the LixCoO2-electrolyte interface (0.5<x<1.0). ACS Mater. Lett. 9, (2024), p. 3608
  • Z. Wu, O. Benafan, J.W. Lawson. A first principles study of the phase transitions in ultra-high temperature shape memory alloy RuNb. Acta Mater. 276, (2024), p. 120140
  • V.V. Borovikov, M.I. Mendelev, T.M Smith, J.W. Lawson. Effect of Cr on twinning in Ni-based superalloys. Scr. Mater. 250, (2024), p. 116199
  • Z. Wu, H. Malmir, O. Benafan, J.W. Lawson.Ab initio investigation of the martensitic phase transitions in ternary high temperature shape memory alloys PdxNi0.5-xTi0.5. Phys. Rev. Mater. 8, (2024), p. 063605
  • A.T.R. Guibert, A. Cronk, M. Bookwala, M.R. Mohit, Y.S. Meng, J.W. Lawson, H.A. Kim. Thermo-electrochemical level set topology optimization of a heat exchanger for lithium-ion batteries for eVTOL vehicles. Appl. Therm. Eng., 250 (2024), p 123461
  • V.V. Borovikov, M.I. Mendelev, N.A. Zarkevich, T.M Smith, J.W. Lawson. Effect of Nb solutes on the Kolbe mechanism for micro-twinning in Ni-based superalloys. Int. J. Plastic., 178 (2024), p. 10404
  • M. Khasin, M.R. Mehta, C. Kulkarni, J.W. Lawson. Dynamical model reduction for long horizon thermal prognostics for Li-ion batteries. J. Power Sources, 604 (2024), p 234442
  • 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. Shap. Mem. Superelasticity, (2024), p 2199
  • 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. J. Phys. Chem Lett., 15 (2024), p 121
  • A. Ravichandran, J.C. Araque, J.W. Lawson. Interpretable graph neural networks for predicting the functional state of protein kinases. Proteins: Structure, Function, and Bioinformatics, (2023), p 1
  • 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. Acta Mater., 261 (2023), p 119362
  • Z. Wu, O. Benafan, J.W. Lawson. Origin of the asymmetry in martensitic phase transitions in off-stoichiometric NiTi near equiatomic composition. Phys. Rev. B, 108 (2023), p L140103
  • G. Plummer, M.I. Mendelev, J.W. Lawson. Microstructural mechanisms of hysteresis and transformation width in NiTi alloys from molecular dynamics simulations. J. Phys.: Condens. Matter, 35 (2023), p 495404
  • N.A. Zarkevich, T.M. Smith, J.W. Lawson. Energy landscape in NiCoCr-based middle entropy alloys. J. Alloys Compd, 963 (2023), p 171150
  • N.A. Zarkevich, T.M. Smith, J.W. Lawson. Energy-composition relation in Ni3(Al(1-x) Xx) phases. Crystal, 13(6) (2023), p. 943
  • 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. Nature, 617 (2023), p 513-518
  • V.V. Borovikov, M.I. Mendelev, T.M. Smith, J.W. Lawson. Molecular dynamics simulation of twin nucleation and growth in Ni-based superalloys. Int. J. Plastic., 166 (2023), p 103645
  • 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. Scr. Mater., 232 (2023), p 115475
  • 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. J. Phys. Chem. C, 127 (2023), p 7037
  • 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. J. Phys. Chem. C, 127 (2023), p 7043
  • J.P. Tavenner, M.I. Mendelev, J.W. Lawson. Molecular dynamics based kinetic Monte Carlo simulations for accelerated diffusion. Comput. Mater. Sci., 218 (2023), p 111929
  • 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. Shap. Mem. Superelasticity, 9 (2023), p 144

Team

Group Lead
John Lawson

Group Members

Valery Borovikov

Andrew Latham

Kevin Ly

Mohit Mehta

Mikhail Mendelev

Wayne Mullinax

Junsoo Park

Gabriel Plummer

Tyler Quarton

Ashwin Ravichandran

Emmanuel Skountzos

Daniel Vigil

Zhigang Wu

Stephen Xie

Alumni

Juan Carlos Araque

Pedro Arrechea

Artem Baskin

Eric Bucholz

Michael DeLyser

Jonathan Grunewald

Shreyas Honrao

Chang Woon Jang

Thilanga Liyana-Arachchi

Hessam Malmir

Hieu Pham

Bala Radhakrishnan

Luis Sandoval

Joakim Halldin Stenlid

Jacob Tavenner

Alex Thompson

Handan Yildirim

External Collaborators

Argonne National Lab

Army Research Lab

Brown University

Clemson University

Deakin University, Australia

ETH-Zurich, Switzerland

IBM Almaden Research Center

Lawrence Berkeley National Laboratory

Massachusetts Institute of Technology

New Mexico State University

Nissan Silicon Valley Center

Northeastern University

Purdue University

San Jose State University

Stanford University

University of California at Berkeley

University of California at San Diego

University of Florida

University of Kentucky

West Virginia University

Contact

john.w.lawson@nasa.gov