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

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...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2012-06, Vol.85 (21), Article 214121
Main Authors: Park, Hyoungki, Fellinger, Michael R., Lenosky, Thomas J., Tipton, William W., Trinkle, Dallas R., Rudin, Sven P., Woodward, Christopher, Wilkins, John W., Hennig, Richard G.
Format: Article
Language:English
Subjects:
Condensed matter
Edge dislocations
Empirical analysis
Energy use
Molybdenum
Screws
Searching
Thermal expansion
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Summary: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.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.85.214121