Computational Materials Science and Chemistry of Alloys and Disordered Materials

National Laboratory: 
National Renewable Energy Laboratory
Computational Tools Class: 
Data Tools

This capability is for modeling disordered and metastable materials, including alloys and organic materials, at multiple fidelities from the atomistic to the mesoscale. The atomistic simulations include  - electronic structure [density functional theory, random phase approximation (RPA)] for detailed energetics of different structures; the computation, design and control of materials electronic and mechanical properties, including vibrationally-related  phenomena; and the computational prototyping and identification of synthesis and degradation chemistries and their processing parameters. In some cases, this may mandate the use of machine-learned and data-mined models to accelerate throughput. High-fidelity methods like the RPA are available for cases where the accuracy of density functional theory alone is insufficient

For larger length scales and longer time scales, molecular dynamics and kinetic Monte Carlo are used for structural evolution, and  morphology-resolved finite-element modeling / PDE-solver capabilities is employed at the microscale for heterogeneous materials.

Capability Bounds: 

Using the mix of methodologies described above, we can model materials from the nm to mm length scale and ps to ms timescale.

Unique Aspects: 

The ability to model disordered and metastable systems, leveraging knowledge and experimental capabilities built in support of applied materials research funded by EERE and the Office of Science such as the Center for Next Generation Materials by Design (CNGMD) EFRC, combined with access to a large supercomputer and excellent data analysis capabilities on site. Additionally, NREL has a long history of enabling the investigation, discovery, and application of materials and chemicals that are relevant to (and manufactured by) commercial entities involved in the renewable energy sector.


Results based on this capability are published in the literature. The software, computational resources, and computational science and domain expertise are available to industry collaborators.

Single Point of Contact: 

Name: Derek Vigil-Fowler, Staff Scientist
Phone: 970-250-4586

  1. Novel phase diagram behavior and materials design in heterostructural semiconductor alloys, A.M. Holder, S. Siol, P.F. Ndione, H. Peng, A.M. Deml, B.E. Mathews, L.T. Schelhas, M.F. Toney, R.G. Gordon, W. Tumas, J.D. Perkins, D.S. Ginley, B.P. Gorman, J. Tate, A. Zakutayev, and S. Lany, Science Advances, 3, e1700270 (2017). 
  2. Molecular dynamics and charge transport in organic semiconductors:  a classical approach to modeling electron transfer, K.M. Pelzer, A. Vazquez-Mayagoitia, L.E. Ratcliff, S. Tretiak, R.A. Bair, S.K. Gray, T. Van Voorhis, R.E. Larsen, and S.B. Darling, Chemical Science 8, 2597 (2017).
  3. Thermochemical Stability Study of Alkyl-Tethered Quaternary Ammonium Cations for Anion Exchange Membrane Fuel Cells, Angela D. Mohanty, Steven E. Tignor, Matthew R. Sturgeon, Hai Long, Bryan S. Pivovar, and Chulsung Bae, J. Electrochem. Soc., 164, F1279-F1285 (2017).

This capability is a user facility managed by the U.S. Department of Energy's Office of Science. Each user facility has established processes for submitting a proposal and gaining access. Visit for more information.