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Analytical Interatomic Potential for HCP-Scandium

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Abstract:

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.

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Periodical:

Materials Science Forum (Volume 689)

Pages:

39-42

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.689.39

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Online since:

June 2011

Authors:

K.M. Fan, Li Yang, Shu Ming Peng, Xing Gui Long, Z.C. Wu, Xiao Tao Zu

Keywords:

Bond-Order Potential, HCP-Scandium

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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