Surface energies of hcp metals using equivalent crystal theory

The equivalent crystal theory method of Smith et al. [Phys. Rev. B 44 (1991) 6444] originally formulated for fcc and bcc metals, and semiconductors, is here extended to hcp metals and applied to calculate surface energies. The (0 0 1) surface energies obtained for 22 hcp metals are in good agreement...

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Bibliographic Details
Published in:Computational materials science 2009-08, Vol.46 (2), p.524-530
Main Authors: Aghemenloh, E., Idiodi, J.O.A., Azi, S.O.
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
ECT
Exact sciences and technology
hcp metals
Physics
Solid surfaces and solid-solid interfaces
Surface energy
Surface energy
thermodynamic properties
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
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Summary:The equivalent crystal theory method of Smith et al. [Phys. Rev. B 44 (1991) 6444] originally formulated for fcc and bcc metals, and semiconductors, is here extended to hcp metals and applied to calculate surface energies. The (0 0 1) surface energies obtained for 22 hcp metals are in good agreement with the results of both experiment and ab initio calculations.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2009.04.011