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Energetics analysis of interstitial loops in single-phase concentrated solid-solution alloys
Wang, XX; Niu, LL; Wang, SQ; Wang, XX (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
2018-04-01
Source PublicationJOURNAL OF NUCLEAR MATERIALS
ISSN0022-3115
Volume501Pages:94-103
AbstractSystematic energetics analysis on the shape preference, relative stability and radiation-induced segregation of interstitial loops in nickel-containing single-phase concentrated solid-solution alloys have been conducted using atomistic simulations. It is shown that the perfect loops prefer rhombus shape for its low potential energy, while the Frank faulted loops favor ellipse for its low potential energy and the possible large configurational entropy. The decrease of stacking fault energy with increasing compositional complexity provides the energetic driving force for the formation of faulted loops, which, in conjunction with the kinetic factors, explains the experimental observation that the fraction of faulted loops rises with increasing compositional complexity. Notably, the kinetics is primarily responsible for the absence of faulted loops in nickel-cobalt with a very low stacking fault energy. We further demonstrate that the simultaneous nickel enrichment and iron/chromium depletion on interstitial loops can be fully accounted for by their energetics. (C) 2018 Elsevier B.V. All rights reserved.; Systematic energetics analysis on the shape preference, relative stability and radiation-induced segregation of interstitial loops in nickel-containing single-phase concentrated solid-solution alloys have been conducted using atomistic simulations. It is shown that the perfect loops prefer rhombus shape for its low potential energy, while the Frank faulted loops favor ellipse for its low potential energy and the possible large configurational entropy. The decrease of stacking fault energy with increasing compositional complexity provides the energetic driving force for the formation of faulted loops, which, in conjunction with the kinetic factors, explains the experimental observation that the fraction of faulted loops rises with increasing compositional complexity. Notably, the kinetics is primarily responsible for the absence of faulted loops in nickel-cobalt with a very low stacking fault energy. We further demonstrate that the simultaneous nickel enrichment and iron/chromium depletion on interstitial loops can be fully accounted for by their energetics. (C) 2018 Elsevier B.V. All rights reserved.
description.department[wang, xin-xin ; wang, shaoqing] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, liaoning, peoples r china ; [wang, xin-xin] univ sci & technol china, sch mat sci & engn, hefei 230026, anhui, peoples r china ; [niu, liang-liang] beihang univ, dept phys, beijing 100191, peoples r china ; [niu, liang-liang] univ michigan, dept nucl engn & radiol sci, ann arbor, mi 48109 usa
KeywordStacking-fault Energy Radiation-induced Segregation High-entropy Alloys Ab-initio Calculations Ni-based Alloys Molecular-dynamics Defect Evolution Fcc Metals Gamma-fe Irradiation
Subject AreaMaterials Science, Multidisciplinary ; Nuclear Science & Technology
Funding OrganizationNational Natural Science Foundation of China [51471164]; National Key R&D Program of China [2016YFB0701302]; CAS Frontier Science Research Project [QYZDJ-SSW-JSC015]; NSFC-Guangdong Joint Fund [U1501501]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79412
Collection中国科学院金属研究所
Corresponding AuthorWang, XX (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
Recommended Citation
GB/T 7714
Wang, XX,Niu, LL,Wang, SQ,et al. Energetics analysis of interstitial loops in single-phase concentrated solid-solution alloys[J]. JOURNAL OF NUCLEAR MATERIALS,2018,501:94-103.
APA Wang, XX,Niu, LL,Wang, SQ,&Wang, XX .(2018).Energetics analysis of interstitial loops in single-phase concentrated solid-solution alloys.JOURNAL OF NUCLEAR MATERIALS,501,94-103.
MLA Wang, XX,et al."Energetics analysis of interstitial loops in single-phase concentrated solid-solution alloys".JOURNAL OF NUCLEAR MATERIALS 501(2018):94-103.
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