Analytical Interatomic Potential for HCP-Scandium

Abstract:

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A reactive interatomic potential based on an analytical bond-order scheme is developed for hexagonal close-packed (hcp) scandium, and the model is fitted to the lattice parameters, elastic constants, cohesive energy and vacancy formation energy of scandium. The potential was used to calculate the structural energy differences of bcc-hcp, fcc-hcp, sc-hcp and diamond-hcp, as well as self-interstitial atom (SIA) formation energy, vacancy migration energy, divacancy binding energy, surface energy and stacking fault energy. The developed potential is shown to be able to reproduce energetics and structural properties of hcp-scandium.

Info:

Periodical:

Edited by:

Enhou Han, Guanghong Lu and Xiaolin Shu

Pages:

39-42

DOI:

10.4028/www.scientific.net/MSF.689.39

Citation:

K.M. Fan et al., "Analytical Interatomic Potential for HCP-Scandium", Materials Science Forum, Vol. 689, pp. 39-42, 2011

Online since:

June 2011

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$35.00

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