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2006 | 4 | 4 | 481-493
Article title

Atomic simulation of the vacancies in BCC metals with MAEAM

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EN
Abstracts
EN
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.
Publisher

Journal
Year
Volume
4
Issue
4
Pages
481-493
Physical description
Dates
published
1 - 12 - 2006
online
1 - 12 - 2006
Contributors
  • College of Physics and Information Technology, Shaanxi Normal University, Xian, 710062, Shaanxi, PR China, jianm_zhang@yahoo.com
author
  • College of Physics and Information Technology, Shaanxi Normal University, Xian, 710062, Shaanxi, PR China
author
  • State Key Laboratory for Mechanical Behavior of Materials, Xian Jiaotong University, Xian, 710049, Shaanxi, PR China
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-006-0028-8
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