Ab initio based empirical potential used to study the mechanical properties of molybdenum

Hyoungki Park, Michael R. Fellinger, Thomas J. Lenosky, William W. Tipton, Dallas R. Trinkle, Sven P. Rudin, Christopher Woodward, John W. Wilkins, Richard G. Hennig

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish (US)
Article number214121
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number21
StatePublished - Jun 21 2012

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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