First principles calculation of boron diffusion in fcc-Fe

被引：24

作者：

Zhang, Xin ^{[1
]}

Li, Xianglong ^{[1
]}

Wu, Ping ^{[1
]}

Chen, Sen ^{[1
]}

Zhang, Shiping ^{[1
]}

Chen, Ning ^{[2
]}

Huai, Xiulan ^{[3
]}

机构：

[1] Univ Sci & Technol Beijing, Sch Math & Phys, Beijing Key Lab Magnetophotoelect Composite & Int, Beijing 100083, Peoples R China

[2] Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing 100083, Peoples R China

[3] Chinese Acad Sci, Inst Engn Thermophys, Beijing 100190, Peoples R China

来源：

CURRENT APPLIED PHYSICS | 2018年 / 18卷 / 10期

基金：

中国国家自然科学基金;

关键词：

Boron; Diffusion coefficient; fcc-Fe; First-principles calculation; BCC; SIMULATION; IRON;

D O I：

10.1016/j.cap.2018.06.009

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The diffusion mechanism of boron in fcc-Fe was studied by first-principles calculations. The sites where B atoms tend to occupy and the diffusion behavior were calculated. Results indicated that the main mechanism of boron diffusion in fcc-Fe was the B-monovacancy complex mechanism instead of the interstitial mechanism. The diffusion coefficient D-1 of the B-monovacancy complex mechanism was calculated without considering the backward jump of the B atoms. The calculated D-1 = 1.26 x 10(-4) x exp((-)2.01eV/k(B)T) m(2).s(-1) is consistent with the reported results from experiments.

引用

页码：1108 / 1112

页数：5

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