Migration behavior of tellurium in bcc iron against typical alloying elements: A first-principles study

被引：7

作者：

Zhang, Zheng-De ^{[1
,2
]}

Ren, Cui-Lan ^{[1
,3
]}

Tan, Meng-Lu ^{[1
,2
]}

Yang, Yu-Qi ^{[1
,2
,4
]}

Yin, Ya-Ru ^{[5
]}

Wang, Chang-Ying ^{[6
]}

Han, Han ^{[1
]}

Huai, Ping ^{[1
,4
,5
]}

机构：

[1] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China

[2] Univ Chinese Acad Sci, Beijing 100049, Peoples R China

[3] Chinese Acad Sci, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China

[4] Chinese Acad Sci, Shanghai Adv Res Inst, Shanghai Synchrotron Radiat Facil, Shanghai 201800, Peoples R China

[5] ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China

[6] Changzhou Inst Technol, Changzhou 213032, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2020年 / 181卷

基金：

中国国家自然科学基金;

关键词：

Fission products; Tellurium diffusion; Iron-based alloy; First-principles method; Nine-frequency model; Diffusion coefficients; INITIO MOLECULAR-DYNAMICS; SOLVENT SELF-DIFFUSION; AB-INITIO; ALPHA-IRON; FE; VACANCIES; NICKEL; ENERGY; DIFFUSIVITIES; TRANSITION;

D O I：

10.1016/j.commatsci.2020.109571

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The migration behavior of fission product tellurium in bcc iron is investigated by using the first-principles method. The tellurium energetically prefers to stay at the substitutional site, and strong attractive interactions between tellurium and monovacancies are found. The more introduced vacancy does not affect their migration barriers significantly. For their diffusivities in iron, it shows that the migration energy barriers of tellurium are highly affected with relatively larger atomic size of tellurium and strong binding with vacancy. Tellurium exhibits relatively higher diffusivity when compared to that of iron self-diffusion and common alloying elements in stainless steels (e.g. Cr, Mo, Nb, Ti, Al, Co, Cu, Mn, Ni, and W). This study can provide theoretical guidance to understand the vacancy-assisted lattice diffusion mechanisms for tellurium as well as typical alloy elements in iron.

引用

页数：11

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