Stability of vacancy clusters in nickel: A molecular statics study

被引：8

作者：

Lounis, K. ^{[1
]}

Zenia, H. ^{[2
]}

Megchiche, E. H. ^{[1
]}

Mijoule, C. ^{[3
]}

机构：

[1] Univ M MAMMERI, Lab Phys & Chim Quant, Tizi Ouzou 15000, Algeria

[2] Univ Abderrahmane Mira Bejaia, Phys Theor Lab, Campus Targa Ouzemour, DZ-06000 Bejaia, Algeria

[3] Ecole Natl Ingn Arts Chim & Technol ENSIACET, CIRIMAT UMR CNRS INP UPS, 4 Allee Emile Monso,BP 44362, Toulouse 4, France

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2016年 / 118卷

关键词：

Nickel; Vacancy complexes; Strain; Finite temperature; Molecular statics; METAL LATTICE VACANCIES; EMBEDDED-ATOM-METHOD; FCC METALS; DIFFUSION; OXIDATION; OXYGEN; DYNAMICS; INITIATION; DEFECTS; ALLOYS;

D O I：

10.1016/j.commatsci.2016.03.026

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report on the formation and stability of vacancy complexes in bulk Ni using molecular statics. Using an embedded atomic potential, we have investigated the effect of strain and temperature on their stability. At zero temperature our results compare favorably with first-principles calculations. The main effect of the presence of defects is a reduction of the elastic domain in comparison to the defect-free crystal, as well as an initiation of extended defects around the vacancy cluster at the yield point. All the clusters are found to be stable under the studied conditions, but the stability weakens with temperature, while strain may have opposing effects. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：279 / 287

页数：9

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