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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
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume143Pages:439-445
AbstractThe 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.
description.department[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
KeywordMolecular-dynamics Simulation Quasi-random Structures Bulk Metallic Glasses Composition Formulas Ni Alloys Approximation
Subject AreaMaterials Science, Multidisciplinary
Funding OrganizationNational 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]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79496
Collection中国科学院金属研究所
Corresponding AuthorMa, SY (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
Recommended Citation
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.
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