Interactions of solute atoms with self-interstitial atoms/clusters in vanadium: A first-principles study

被引：17

作者：

Zhang, Pengbo ^{[1
]}

Wei, Mingliang ^{[1
]}

Li, Yonggang ^{[2
]}

Zhao, Jijun ^{[3
]}

Zheng, Pengfei ^{[4
]}

Chen, Jiming ^{[4
]}

机构：

[1] Dalian Maritime Univ, Coll Sci, Dalian 116026, Peoples R China

[2] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China

[3] Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China

[4] Southwestern Inst Phys, Chengdu 610041, Peoples R China

来源：

JOURNAL OF NUCLEAR MATERIALS | 2021年 / 553卷

基金：

中国国家自然科学基金;

关键词：

Solutes; Interstitials; Interstitial clusters; Radiation damage; First-principles calculations; AL-Y ALLOY; MICROSTRUCTURAL EVOLUTION; TI ADDITION; V-4CR-4TI; SI; BEHAVIORS; DIFFUSION; DUCTILITY; STRENGTH; VACANCY;

D O I：

10.1016/j.jnucmat.2021.153055

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The interactions of solute atoms with self-interstitial atoms (SIA)/clusters and their effect on stability of single SIAs and small SIA clusters in vanadium (V) were investigated using first-principles calculations. We calculated the binding energies of 16 substitutional solute elements (Cr, Ti, Al, Fe, Mo, Y, Nb, Cu, Mn, Ni, Ta, Zr, W, Si, S and P) with SIAs and found that the solute Cr/Fe/Mn/P/S prefers to form solute-V 111 111 111 111 111 111 110 SIA configurations. The small SIA clusters can attract three metallic solutes (Ti, Y and Zr) and two impurities (P and S), but will repel most solute atoms. The presence of solute atoms does not change the relative stability order among SIA clusters. The present calculations provide the basic data for understanding the influence solutes on the stability of SIAs/SIA clusters in V alloys under irradiation. (c) 2021 Elsevier B.V. All rights reserved.

引用

页数：10

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