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Citation: H. Park, M.R. Fellinger, T.J. Lenosky, W.W. Tipton, D.R. Trinkle, S.P. Rudin, C. Woodward, J.W. Wilkins, and R.G. Hennig (2012), "Ab initio based empirical potential used to study the mechanical properties of molybdenum", Physical Review B, 85(21), 214121. DOI: 10.1103/physrevb.85.214121.
Abstract: Density-functional theory energies, forces, and elastic constants determine the parametrization of an empirical, modified embedded-atom method potential for molybdenum. The accuracy and transferability of the potential are verified by comparison to experimental and density-functional data for point defects, phonons, thermal expansion, surface and stacking fault energies, and ideal shear strength. Searching the energy landscape predicted by the potential using a genetic algorithm verifies that it reproduces not only the correct bcc ground state of molybdenum but also all low-energy metastable phases. The potential is also applicable to the study of plastic deformation and used to compute energies, core structures, and Peierls stresses of screw and edge dislocations.

LAMMPS pair_style meam/spline (2012--Park-H--Mo--LAMMPS--ipr1)
See Computed Properties
Notes: These files were contributed by Dr. Michael Fellinger (The Ohio State Univ.) and posted with his permission. The file Park_Mo_2012_bcc.in contains a simple script to demonstrate the use of this interatomic potential with LAMMPS. It was tested on the 1Feb2014 version of LAMMPS with USER-MISC enabled.
Date Created: October 5, 2010 | Last updated: April 26, 2019