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First-principles calculations of transition metal-solute interactions with point defects in tungsten

文献类型：期刊论文

作者Luo, G. -N.3; Kong, Xiang-Shan1; Wang, Zhiguang2; Wu, Xuebang1; You, Yu-Wei1; Liu, C. S.1; Fang, Q. F.1; Chen, Jun-Ling3
刊名ACTA MATERIALIA
出版日期2014-03-01
卷号66页码:172-183
关键词Tungsten Alloys Solute Point Defect Binding First-principles Calculations
ISSN号1359-6454
DOI10.1016/j.actamat.2013.11.044
文献子类Article
英文摘要The interactions of solute atoms with point defects can modify the microstructure of materials and affect microstructural evolution, ultimately leading to macroscopic changes in the mechanical properties of materials. In this paper, we performed a series of first-principles calculations to quantify the intrinsic properties of transition metal (TM) solutes and their interactions with point defects in W, including vacancies and < 111 >-crowdions. This work provides good explanations for recent experimental results on the influence of solute on radiation response and might aid future material design regarding the choice of alloy composition. We find that the early TM elements do not segregate together while the late elements tend to accumulate to form small clusters in dilute W alloys. The solute point defect interactions are mostly attractive with a few exceptions, and can be well understood in terms of the combination of, and competition between, electronic effects and strain-relief effects, which are characterized by the solute electronegativity and atomic size, respectively. Solute atoms with larger electronegativity more favorably bond to the vacancy and the smaller ones prefer to bind to the < 111 >-crowdion, and vice versa. The present results, together with previous experimental results, suggest that Re might be a relatively suitable alloying element compared to other possible candidates, and Ta seems suitable for adding in W Re alloy to adjust the concentration of Re and Os. 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
WOS关键词AB-INITIO CALCULATIONS ; 1ST PRINCIPLES ; VACANCY BINDING ; ALLOYS ; DIFFUSION ; STEELS ; INTERSTITIALS ; SEGREGATION ; EVOLUTION ; DYNAMICS
资助项目Strategic Priority Research Program of Chinese Academy of Sciences[XDA03010303]
WOS研究方向Materials Science ; Metallurgy & Metallurgical Engineering
语种英语
WOS记录号WOS:000331422600017
出版者PERGAMON-ELSEVIER SCIENCE LTD
源URL[http://119.78.100.186/handle/113462/49549]  
专题近代物理研究所_先进核能材料研究室（ADS）
通讯作者Liu, C. S.
作者单位1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China
3.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China
推荐引用方式
GB/T 7714		 Luo, G. -N.,Kong, Xiang-Shan,Wang, Zhiguang,et al. First-principles calculations of transition metal-solute interactions with point defects in tungsten[J]. ACTA MATERIALIA,2014,66:172-183.
APA Luo, G. -N..,Kong, Xiang-Shan.,Wang, Zhiguang.,Wu, Xuebang.,You, Yu-Wei.,...&Chen, Jun-Ling.(2014).First-principles calculations of transition metal-solute interactions with point defects in tungsten.ACTA MATERIALIA,66,172-183.
MLA Luo, G. -N.,et al."First-principles calculations of transition metal-solute interactions with point defects in tungsten".ACTA MATERIALIA 66(2014):172-183.

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来源：近代物理研究所

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