Atomic simulation of the vacancies in BCC metals with MAEAM

• Authors: Jian-Min Zhang , Yan-Ni Wen , Ke-Wei Xu
• Languages of publication: 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.

Keywords

EN

Vacancy; modified analytical embedded-atom method (MAEAM); BCC metals; 30; 31.15.Ct; 32.80.Ys; 34.10.+x; 36.40.-c

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2006
• Volume: 4
• Issue: 4
• Pages: 481-493

Dates

published

1 - 12 - 2006

online

1 - 12 - 2006

Contributors

author

Jian-Min Zhang

• College of Physics and Information Technology, Shaanxi Normal University, Xian, 710062, Shaanxi, PR China

author

Yan-Ni Wen

• College of Physics and Information Technology, Shaanxi Normal University, Xian, 710062, Shaanxi, PR China

author

Ke-Wei Xu

• State Key Laboratory for Mechanical Behavior of Materials, Xian Jiaotong University, Xian, 710049, Shaanxi, PR China

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Identifiers

DOI

10.2478/s11534-006-0028-8