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Vacancy formation enthalpies of high-entropy FeCoCrNi alloy via first-principles calculations and possible implications to its superior radiation tolerance
Chen, WL; Ding, XY; Feng, YC; Liu, XJ; Liu, K; Lu, ZP; Li, DZ; Li, YY; Liu, CT; Chen, XQ; Chen, XQ (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
2018-02-01
Source PublicationJOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN1005-0302
Volume34Issue:2Pages:355-364
AbstractBecause atoms in high-entropy alloys (HEAs) coordinate in very different and distorted local environments in the lattice sites, even for the same type of constituent, their point defects could highly vary. Therefore, theoretical determination of the thermodynamic quantities (i.e., defect formation enthalpies) of various point defects is rather challenging because each corresponding thermodynamic quantity of all involve constituents is not unique. The knowledge of these thermodynamic quantities is prerequisite for designing novel HEAs and understanding the mechanical and physical behaviors of HEAs. However, to date there has not been a good method to theoretically derive the defect formation enthalpies of HEAs. Here, using first-principles calculations within the density functional theory (DFT) in combination of special quasi-random structure models (SQSs), we have developed a general method to derive corresponding formation enthalpies of point defects in HEAs, using vacancy formation enthalpies of a four-component equiatomic fcc-type FeCoCrNi HEA as prototypical and benchmark examples. In difference from traditional ordered alloys, the vacancy formation enthalpies of FeCoCrNi HEA vary in a highly wide range from 0.72 to 2.89 eV for Fe, 0.88-2.90 eV for Co, 0.78-3.09 eV for Cr, and 0.91-2.95 eV for Ni due to high-level site-to-site lattice distortions and compositional complexities. On average, the vacancy formation enthalpies of 1.58 eV for Fe, 1.61 eV for Cr, 1.70 eV for Co and 1.89 eV for Ni are all larger than that (1.41 eV) of pure fcc nickel. This fact implies that the vacancies are much more difficult to be created than in nickel, indicating a reasonable agreement with the recent experimental observation that FeCoCrNi exhibits two orders of amplitudes enhancement of radiation tolerance with the suppression of void formation at elevated temperatures than in pure nickel. (C) 2017 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.; Because atoms in high-entropy alloys (HEAs) coordinate in very different and distorted local environments in the lattice sites, even for the same type of constituent, their point defects could highly vary. Therefore, theoretical determination of the thermodynamic quantities (i.e., defect formation enthalpies) of various point defects is rather challenging because each corresponding thermodynamic quantity of all involve constituents is not unique. The knowledge of these thermodynamic quantities is prerequisite for designing novel HEAs and understanding the mechanical and physical behaviors of HEAs. However, to date there has not been a good method to theoretically derive the defect formation enthalpies of HEAs. Here, using first-principles calculations within the density functional theory (DFT) in combination of special quasi-random structure models (SQSs), we have developed a general method to derive corresponding formation enthalpies of point defects in HEAs, using vacancy formation enthalpies of a four-component equiatomic fcc-type FeCoCrNi HEA as prototypical and benchmark examples. In difference from traditional ordered alloys, the vacancy formation enthalpies of FeCoCrNi HEA vary in a highly wide range from 0.72 to 2.89 eV for Fe, 0.88-2.90 eV for Co, 0.78-3.09 eV for Cr, and 0.91-2.95 eV for Ni due to high-level site-to-site lattice distortions and compositional complexities. On average, the vacancy formation enthalpies of 1.58 eV for Fe, 1.61 eV for Cr, 1.70 eV for Co and 1.89 eV for Ni are all larger than that (1.41 eV) of pure fcc nickel. This fact implies that the vacancies are much more difficult to be created than in nickel, indicating a reasonable agreement with the recent experimental observation that FeCoCrNi exhibits two orders of amplitudes enhancement of radiation tolerance with the suppression of void formation at elevated temperatures than in pure nickel. (C) 2017 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
description.department[chen, weiliang ; ding, xueyong] northeastern univ, sch met, shenyang 110819, liaoning, peoples r china ; [chen, weiliang ; feng, yuchao ; liu, kui ; li, dianzhong ; li, yiyi ; chen, xing-qiu] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, liaoning, peoples r china ; [liu, xiongjun ; lu, z. p.] univ sci & technol beijing, state key lab adv met & mat, beijing 100083, peoples r china ; [liu, c. t.] city univ hong kong, coll sci & engn, dept mech & biomed engn, ctr adv struct mat, kowloon, hong kong, peoples r china
KeywordTotal-energy Calculations Solid-solution Alloys Augmented-wave Method Mechanical-properties Single-phase Multiprincipal Elements Compressive Properties Multicomponent Alloys Wear-resistance Basis-set
Subject AreaMaterials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
Funding OrganizationNational Science Fund for Distinguished Young Scholars [51725103]; National Natural Science Foundation of China [51671193, 51474202, 51671018, 51671021]; Science Challenging [TZ2016004]; "Hundred Talented Project" of the Chinese Academy of Sciences; 111 Project [B07003]; International S&T Cooperation Program of China [2015DFG52600]; Program for Changjiang Scholars and Innovative Research Team in University of China [IRT_14R05]; Projects of SKL-AMM-USTB [2016Z-04, 2016-09, 2016Z-16]; Hong Kong URC grant; City University of Hong Kong
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79536
Collection中国科学院金属研究所
Corresponding AuthorChen, XQ (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
Recommended Citation
GB/T 7714
Chen, WL,Ding, XY,Feng, YC,et al. Vacancy formation enthalpies of high-entropy FeCoCrNi alloy via first-principles calculations and possible implications to its superior radiation tolerance[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2018,34(2):355-364.
APA Chen, WL.,Ding, XY.,Feng, YC.,Liu, XJ.,Liu, K.,...&Chen, XQ .(2018).Vacancy formation enthalpies of high-entropy FeCoCrNi alloy via first-principles calculations and possible implications to its superior radiation tolerance.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,34(2),355-364.
MLA Chen, WL,et al."Vacancy formation enthalpies of high-entropy FeCoCrNi alloy via first-principles calculations and possible implications to its superior radiation tolerance".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 34.2(2018):355-364.
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