An embedded-atom-method potential for tantalum (Ta) has been carefully constructed by fitting to a combination of experimental and density-functional theory (DFT) data. The fitted data include the elastic constants, lattice constant, cohesive energy, unrelaxed vacancy formation energy, and hundreds of force data calculated by DFT for a variety of structures such as liquids, surfaces, clusters, interstitials, vacancies, and stacking faults. We also fit to the cohesive energy vs volume data from the equation of state for the body-centered-cubic (bcc) Ta and to the calculated cohesive energy using DFT for the face-centered-cubic (fcc) Ta structure. We assess the accuracy of the new potential by comparing several calculated Ta properties With those obtained from other potentials previously reported in the literature. In many cases, the new potential yields superior accuracy at a comparable or lower computational cost.
|Original language||English (US)|
|Number of pages||8|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Mar 2003|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics