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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

2020

Montes-Zavala I., Castrejon-Ganzalez E.O., Sanchez-Balderas G., Perez E., Gonzalez-Calderon J.A.

10.1007/s10853-019-04245-6
Effect of H bonds on thermal behavior and cohesion in polylactic acid nanocomposites and nitrogen-doped carbon nanotubes

2020

Bo Qiao, Somesh Mohapatra, Jeffrey Lopez, Graham Leverick, Ryoichi Tatara, Yoshiki Shibuya, Yivan Jiang, Arthur France-Lanord, Jeffrey C. Grossman, Rafael Gomez-Bombarelli, Jeremiah Johnson, Yang Shao-Horn

10.26434/chemrxiv.12152820.v1
Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube–polymer composites

2019

Mikael Christensen, Walter Wolf, Clive Freeman, Erich Wimmer, R. B. Adamson, M. Griffiths, E. V. Mader

10.1016/J.JNUCMAT.2019.151946
Vacancy Loops in Breakaway Irradiation Growth of Zirconium: Insight from Atomistic Simulations

MedeA software citations

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