Energetics analysis of interstitial loops in single-phase concentrated solid-solution alloys

IMR OpenIR

	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
发表期刊	JOURNAL OF NUCLEAR MATERIALS
ISSN	0022-3115
卷号	501 页码:94-103
摘要	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.; 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.
部门归属	[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
关键词	Stacking-fault Energy Radiation-induced Segregation High-entropy Alloys Ab-initio Calculations Ni-based Alloys Molecular-dynamics Defect Evolution Fcc Metals Gamma-fe Irradiation
学科领域	Materials Science, Multidisciplinary ; Nuclear Science & Technology
资助者	National 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]
收录类别	SCI
语种	英语
WOS记录号	WOS:000426416000009
引用统计	被引频次：15[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/79412
专题	中国科学院金属研究所
通讯作者	Wang, XX (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
推荐引用方式 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.