- Intelligent Systems Division
- Ames Exploration Technology Directorate   - Ames Exploration Technology
  - Entry Systems and Technology
  - Human Systems Integration
  - Intelligent Systems
  - NASA Advanced Supercomputing
  - Ames Research Center
- Autonomous Systems and Robotics   - ASR Overview
  - ASR Research Groups
  - Advanced Control and Evolvable Systems
  - Deployable Autonomy Technologies
  - Intelligent Robotics
  - Planning and Scheduling
- Collaborative and Assistant Systems   - CAS Overview
  - CAS Research Groups
  - Data Repository Systems
  - Decision Support Systems
  - Enterprise Information Management
  - Ground and Flight Data Systems
  - Information Integration
- Discovery and Systems Health   - DaSH Overview
  - DaSH Research Groups
  - Applied Physics
  - Computational Materials
  - Data Sciences
  - Diagnostics and Prognostics
  - ISHM Technology Insertion Projects
  - Prognostics Center of Excellence
  - Quantum Artificial Intelligence Laboratory
- Robust Software Engineering   - RSE Overview
  - Core Avionics and Software Technologies

# 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. 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
      - G. Plummer, M.I. Mendelev, J.W. Lawson. Molecular dynamics simulations of austenite-martensite interface migration in NiTi alloy.  Phys. Rev. Mat ., 6 (2022), p 123601
      - Park, Z. Wu, J.W. Lawson. Mixed-domain charge transport in the S-Se system from first principles.  ACS Mater. Lett.,  4 (2022), p 2579
      - J.W. Mulllinax, C.W. Bauschlicher, J.W. Lawson. Modeling singlet oxygen induced degradation pathways of 1,2-dimethoxyethane in Li–O2 batteries through density functional theory.  J. Phys. Chem. A,  126 (2022), p 7997
      - Z. Wu, J.W. Lawson. Theory of phase transitions in shape memory alloys NiTi.  Phys. Rev. B Lett.,  106 (2022), p L140102
      - 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.  Polym. Eng. Sci.,  62:12 (2022), p 3952
      - 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.  ACS Appl. Polym. Mater.,  4 (2022), p 5269
      - 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.  J. Am. Soc. Chem ., 144 (2022), p 13327
      - 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.  ACS Energy Lett. , 13 (2022), p 4426
      - T.D. Stoffel, J.B. Haskins, J.W. Lawson, S. Markutsya. Coarse-grained dynamically accurate simulations of ionic liquids at vacuum interfaces.  J. Chem. Phys. B,  126 (2022), p 1819

### Team

**Group Lead**John Lawson

**Group Members**
      - Valery Borovikov
      - Michael DeLyser
      - Kevin Ly
      - Mohit Mehta
      - Mikhail Mendelev
      - Wayne Mullinax
      - Junsoo Park
      - Gabriel Plummer
      - Tyler Quarton
      - Ashwin Ravichandran
      - Emmanuel Skountzos
      - Joakim Halldin Stenlid
      - Jacob Tavenner
      - Zhigang Wu
      - Stephen Xie

**Alumni**
      - Juan Carlos Araque
      - Pedro Arrechea
      - Artem Baskin
      - Eric Bucholz
      - Jonathan Grunewald
      - Shreyas Honrao
      - Chang Woon Jang
      - Thilanga Liyana-Arachchi
      - Hessam Malmir
      - Hieu Pham
      - Bala Radhakrishnan
      - Luis Sandoval
      - 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