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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."
​

-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

2014

Mikael Christensen, Walter Wolf, Clive M Freeman, Erich Wimmer, R B Adamson, L Hallstadius, P E Cantonwine, and E V Mader

10.1016/j.jnucmat.2013.10.040
Effect of Alloying Elements on the Properties of Zr and the Zr–H System

2014

Arthur France-Lanord, Dave Rigby, Alex Mavromaras, Volker Eyert, Paul Saxe, Clive Freeman, Erich Wimmer

10.1109/EuroSimE.2014.6813850
MedeA: Atomistic Simulations for Designing and Testing Materials for Micro/Nano Electronics Systems

2014

A Wimmer, M Smolka, W Heinz, T Detzel, W Robl, C Motz, Volker Eyert, Erich Wimmer, F Jahnel, R Treichler, G Dehm

10.1016/j.msea.2014.09.029
Temperature Dependent Transition of Intragranular Plastic to Intergranular Brittle Failure in Electrodeposited Cu Micro-Tensile Samples

2014

H. N. Sharma, V. Sharma, T. Hamzehlouyan, W. Epling, A. B. Mhadeshwar, and R. Ramprasad

10.1021/jp501538v
SOₓ Oxidation Kinetics on Pt(111) and Pd(111): First-Principles Computations Meet Microkinetic Modeling

2014

Fernando L Dri, ShunLi Shang, Louis G Hector Jr., Paul Saxe, Zi-Kui Liu, Robert J Moon, and Pablo D Zavattieri

Anisotropy and Temperature Dependence of Structural, Thermodynamic, and Elastic Properties of Crystalline Cellulose Iβ: A First-Principles Investigation.

2013

Marianna Yiannourakou, Philippe Ungerer, Benoît Leblanc, Xavier Rozanska, Paul Saxe, S Vidal-Gilbert, F Gouth, and F Montel

10.2516/ogst/2013134
Molecular Simulation of Adsorption in Microporous Materials

2013

P Soukiassian, E Wimmer, E Celasco, C Giallombardo, S Bonanni, L Vattuone, L Savio, A Tejeda, M Silly, M D’angelo, F Sirotti, and M Rocca

10.1038/ncomms3800
Hydrogen-Induced Nanotunnel Opening Within Semiconductor Subsurface

2013

MC Gao, Y Suzuki, Hannes Schweiger, ÖN Doğan, J Hawk, M Widom

10.1088/0953-8984/25/7/075402
Phase Stability and Elastic Properties of Cr–V Alloys

MedeA software citations

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