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"Computational material science tools have revolutionized the evaluation of neutron thermal scattering laws.  All of the new thermal scattering laws including in the new US national ENDF/B-VIII.0 nuclear data library were developed using DFT or MD simulations.  The vast majority were developed by MedeA users using VASP, PHONON, and LAMMPS."
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-Michael L. Zerkle, Ph.D.

Senior Advisor, Reactor Physics Methods Development, Naval Nuclear Laboratory

Publications

Machine-learned interatomic potentials: Recent developments and prospective applications

2023

Volker Eyert, Jonathan Wormald, William A. Curtin, and Erich Wimmer

10.1557/s43578-023-01239-8

Polyvalent machine-learned potential for cobalt: From bulk to nanoparticles

2024

Marthe Bideault, Jérome Creuze, Ryoji Asahi and Erich Wimmer

10.1103/PhysRevMaterials.8.123803

2013

Mikael Christensen, Volker Eyert, Clive M Freeman, Erich Wimmer, A Jain, J Blatchford, D Riley, and J Shaw

10.1063/1.4816094
Formation of Nickel-Platinum Silicides on a Silicon Substrate: Structure, Phase Stability, and Diffusion From Ab Initio Computations

2012

Shi, S, P Lu, Z Liu, Y Qi, LG Hector Jr., H Li, and SJ Harris

10.1021/ja305366r
Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase

2012

Kerscher, T. C., Schöllhammer, G., Herzig, P., Walter Wolf, Podloucky, R., & Müller, S. (n.d.). First-principles study of hydrogen ordering in lanthanum hydride and its effect on the metal-insulator transition. Prb.Aps.org.

10.1103/PhysRevB.86.014107
First-Principles Study of Hydrogen Ordering in Lanthanum Hydride and Its Effect on the Metal-Insulator Transition

2012

V Eyert, A Mavromaras, D Rigby, W Wolf, M Christensen, M Halls, C Freeman, P Saxe, and E Wimmer

10.1007/978-1-4614-1728-6_1
Atomistic Simulations of Microelectronic Materials: Prediction of Mechanical, Thermal, and Electrical Properties

MedeA software citations

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