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Atomic simulation of the vacancies in BCC metals with MAEAM

✍ Scribed by Zhang, Jian-Min ;Wen, Yan-Ni ;Xu, Ke-Wei

Book ID
111488838
Publisher
Walter de Gruyter GmbH
Year
2006
Tongue
English
Weight
293 KB
Volume
4
Category
Article
ISSN
2391-5471

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✦ Synopsis

The formation energy of the mono-vacancy and both the formation energy and binding energy of the di-and tri-vacancy in BCC alkali metals and transition metals have been calculated by using the modified analytical embedded-atom method (MAEAM). The formation energy of each type of configuration of the vacancies in the alkali metals is much lower than that in the transition metals. From minimum of the formation energy or maximum of the binding energy, the favorable configuration of the di-vacancy and tri-vacancy respectively is the first-nearest-neighbor (FN) or second-nearest-neighbor (SN) di-vacancy and the [112] tri-vacancy constructed by two first-and one second-nearest-neighbor vacancies. It is indicated that there is a concentration tendency for vacancies in BCC metals.

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