The cluster-plus-glue-atom models of solid solution CuNi alloys: A first-principles study

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	The cluster-plus-glue-atom models of solid solution CuNi alloys: A first-principles study
	Lu, J; Ma, SY; Wang, XX; Wang, SQ; Ma, SY (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
	2018-02-15
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	143 页码:439-445
摘要	The solid solution alloys containing short-range order (SRO) structure, such as CuNi alloys, are not well structurally described using conventional quasi-disordered models. Based on the first-principles calculations, the optimal cluster-plus-glue-atom (CPGA) models of six typical solid solution CuNi alloys were demonstrated. These CPGA models are better to be used to describe the microstructure of the six CuNi alloys at the atomic scale from the viewpoint of energy. Our further study shown that the stabilities of CPGA models are highly related to the symmetry of initial CPGA models and the aggregation degree of solute atoms in CPGA models. In the condition of low solute Ni concentration, the stability of CPGA model is mostly determined by the symmetry of initial CPGA model, the CPGA model with high symmetry is more stable. As the concentration of solute Ni increasing, the aggregation degree of solute Ni atoms in CPGA models plays more and more important role. The CPGA model with higher aggregation degree of solute Ni is more stable. The simple selection method of optimal CPGA models, therefore is proposed, and which can be extended to other bielement solid solution AB alloys with positive mixing enthalpy of A-B. Using the selected CPGA models, we found the third additive atoms having negative mixing enthalpy with solvent and solute atoms prefer to reside the central site of characteristic principal cluster (CPC) of CPGA, and thereby enhancing the stability of alloys. Our studies provide a distinctive perspective to select the optimal CPGA models of solid solution alloys containing SRO structure and design alloy using the optimal CPGA model. (C) 2017 Elsevier B.V. All rights reserved.; The solid solution alloys containing short-range order (SRO) structure, such as CuNi alloys, are not well structurally described using conventional quasi-disordered models. Based on the first-principles calculations, the optimal cluster-plus-glue-atom (CPGA) models of six typical solid solution CuNi alloys were demonstrated. These CPGA models are better to be used to describe the microstructure of the six CuNi alloys at the atomic scale from the viewpoint of energy. Our further study shown that the stabilities of CPGA models are highly related to the symmetry of initial CPGA models and the aggregation degree of solute atoms in CPGA models. In the condition of low solute Ni concentration, the stability of CPGA model is mostly determined by the symmetry of initial CPGA model, the CPGA model with high symmetry is more stable. As the concentration of solute Ni increasing, the aggregation degree of solute Ni atoms in CPGA models plays more and more important role. The CPGA model with higher aggregation degree of solute Ni is more stable. The simple selection method of optimal CPGA models, therefore is proposed, and which can be extended to other bielement solid solution AB alloys with positive mixing enthalpy of A-B. Using the selected CPGA models, we found the third additive atoms having negative mixing enthalpy with solvent and solute atoms prefer to reside the central site of characteristic principal cluster (CPC) of CPGA, and thereby enhancing the stability of alloys. Our studies provide a distinctive perspective to select the optimal CPGA models of solid solution alloys containing SRO structure and design alloy using the optimal CPGA model. (C) 2017 Elsevier B.V. All rights reserved.
部门归属	[lu, jiang ; ma, shang-yi ; wang, xin-xin ; wang, shao-qing] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, liaoning, peoples r china ; [lu, jiang ; wang, xin-xin] univ chinese acad sci, beijing 100049, peoples r china
关键词	Molecular-dynamics Simulation Quasi-random Structures Bulk Metallic Glasses Composition Formulas Ni Alloys Approximation
学科领域	Materials Science, Multidisciplinary
资助者	National Key R&D Program of China [2016YFB0701302]; National Natural Science Foundation of China [51390473, 51471164]; CAS Key Research Program of Frontier Sciences [QYZDY-SSW-JSC015, QYZDY-SSW-JSC027]; Informalization Construction Project of Chinese Academy of Sciences [INFO-115-B01]; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund [U1501501]
收录类别	SCI
语种	英语
WOS记录号	WOS:000424900000052
引用统计	被引频次：5[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/321006/79496
专题	中国科学院金属研究所
通讯作者	Ma, SY (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	Lu, J,Ma, SY,Wang, XX,et al. The cluster-plus-glue-atom models of solid solution CuNi alloys: A first-principles study[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,143:439-445.
APA	Lu, J,Ma, SY,Wang, XX,Wang, SQ,&Ma, SY .(2018).The cluster-plus-glue-atom models of solid solution CuNi alloys: A first-principles study.COMPUTATIONAL MATERIALS SCIENCE,143,439-445.
MLA	Lu, J,et al."The cluster-plus-glue-atom models of solid solution CuNi alloys: A first-principles study".COMPUTATIONAL MATERIALS SCIENCE 143(2018):439-445.