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  1. 2 Open Physics

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  1. 1 2014

  2. 1 2006

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  1. 2 Wen Y.-N.

  2. 1 Xu K.-W.

  3. 1 Zhang J.-M.

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Study of the surface relaxation and single vacancy formation in very thin Cu (001) film by using MAEAM

100%
Wen Y.-N.
Open Physics
|
2014
|
vol. 12
|
issue 8
559-564
EN
The surface relaxation and the formation of a single vacancy in very thin Cu (001) film formed by 2 ∼ 14 atomic layers have been studied by using MAEAM and MD simulation. For the surface relaxtion, the highest surface energy is in the l = 2 atomic layers. The multilayer relaxation mainly occurs between the first two atomic layers, and the maximum contractive displacement is obtained in the very thin Cu (001) film formed by l = 3 atomic layers. For the vacancy formed in l′ = 1 of the very thin Cu (001) film formed by l = 2 ∼ 14 layers, the most difficult site in the film formed by l = 3 atomic layers.
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Atomic simulation of the vacancies in BCC metals with MAEAM

51%
Zhang J.-M., Wen Y.-N., Xu K.-W.
Open Physics
|
2006
|
vol. 4
|
issue 4
481-493
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.
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