Ab initio based empirical potential used to study the mechanical properties of molybdenum
H Park and MR Fellinger and TJ Lenosky and WW Tipton and DR Trinkle and SP Rudin and C Woodward and JW Wilkins and RG Hennig, PHYSICAL REVIEW B, 85, 214121 (2012).
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.
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