Embedded-atom potential for hcp and fcc cobalt

We report on the development of an embedded-atom interatomic potential representing basic properties of both the hcp and the fcc phases of cobalt with nearly equal accuracy. The potential also reproduces the structural phase transformation between the two phases at a temperature close to the experim...

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Veröffentlicht in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2012-10, Vol.86 (13), Article 134116
Hauptverfasser: Pun, G. P. Purja, Mishin, Y.
Format: Artikel
Sprache:eng
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Zusammenfassung:We report on the development of an embedded-atom interatomic potential representing basic properties of both the hcp and the fcc phases of cobalt with nearly equal accuracy. The potential also reproduces the structural phase transformation between the two phases at a temperature close to the experimental value. The proposed potential can be used for large-scale atomistic simulations of cobalt microstructures over a wide range of temperatures. In a more general context, it offers a model for studying thermodynamic and kinetic properties of hcp/fcc interfaces and microstructure evolution in two-phase materials.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.86.134116