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Title: First-principles study on stability of transition metal solutes in aluminum by analyzing the underlying forces

Abstract

Although there have been some investigations on behaviors of solutes in metals under strain, the underlying mechanism of how strain changes the stability of a solute is still unknown. To gain such knowledge, first-principles calculations are performed on substitution energy of transition metal solutes in fcc Al host under rhombohedral strain (RS). Our results show that under RS, substitution energy decreases linearly with the increase of outermost d radius r{sub d} of the solute due to Pauli repulsion. The screened Coulomb interaction increases or decreases the substitution energy of a solute on condition that its Pauling electronegativity scale ϕ{sub P} is less or greater than that of Al under RS. This paper verifies a linear relation of substitution energy change versus r{sub d} and ϕ{sub P} under RS, which might be instructive for composition design of long life alloys serving in high stress condition.

Authors:
; ; ; ;  [1];  [2];  [3];  [4]
  1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031 (China)
  2. Environment and Resource System Engineering, Kyoto University, Kyoto 615-8540 (Japan)
  3. (China)
  4. Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China)
Publication Date:
OSTI Identifier:
22403017
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALUMINIUM; ELECTRONEGATIVITY; FCC LATTICES; GAIN; PHASE STABILITY; SOLUTES; STRAINS; STRESSES; TRANSITION ELEMENTS; TRIGONAL LATTICES

Citation Formats

Liu, Wei, Xu, Yichun, Li, Xiangyan, Wu, Xuebang, E-mail: xbwu@issp.ac.cn, Liu, C. S., E-mail: csliu@issp.ac.cn, Liang, Yunfeng, Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, and Wang, Zhiguang. First-principles study on stability of transition metal solutes in aluminum by analyzing the underlying forces. United States: N. p., 2015. Web. doi:10.1063/1.4919663.
Liu, Wei, Xu, Yichun, Li, Xiangyan, Wu, Xuebang, E-mail: xbwu@issp.ac.cn, Liu, C. S., E-mail: csliu@issp.ac.cn, Liang, Yunfeng, Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, & Wang, Zhiguang. First-principles study on stability of transition metal solutes in aluminum by analyzing the underlying forces. United States. doi:10.1063/1.4919663.
Liu, Wei, Xu, Yichun, Li, Xiangyan, Wu, Xuebang, E-mail: xbwu@issp.ac.cn, Liu, C. S., E-mail: csliu@issp.ac.cn, Liang, Yunfeng, Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031, and Wang, Zhiguang. Thu . "First-principles study on stability of transition metal solutes in aluminum by analyzing the underlying forces". United States. doi:10.1063/1.4919663.
@article{osti_22403017,
title = {First-principles study on stability of transition metal solutes in aluminum by analyzing the underlying forces},
author = {Liu, Wei and Xu, Yichun and Li, Xiangyan and Wu, Xuebang, E-mail: xbwu@issp.ac.cn and Liu, C. S., E-mail: csliu@issp.ac.cn and Liang, Yunfeng and Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031 and Wang, Zhiguang},
abstractNote = {Although there have been some investigations on behaviors of solutes in metals under strain, the underlying mechanism of how strain changes the stability of a solute is still unknown. To gain such knowledge, first-principles calculations are performed on substitution energy of transition metal solutes in fcc Al host under rhombohedral strain (RS). Our results show that under RS, substitution energy decreases linearly with the increase of outermost d radius r{sub d} of the solute due to Pauli repulsion. The screened Coulomb interaction increases or decreases the substitution energy of a solute on condition that its Pauling electronegativity scale ϕ{sub P} is less or greater than that of Al under RS. This paper verifies a linear relation of substitution energy change versus r{sub d} and ϕ{sub P} under RS, which might be instructive for composition design of long life alloys serving in high stress condition.},
doi = {10.1063/1.4919663},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 17,
volume = 117,
place = {United States},
year = {2015},
month = {5}
}