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Thermal vacancy formation enthalpy of random solid solutions: The FePt case
Luo, HB; Hu, QM; Du, J; Yan, AR; Liu, JP; Luo, HB (reprint author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Key Lab Magnet Mat & Devices, Ningbo 315201, Zhejiang, Peoples R China.
2018-02-15
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume143Pages:206-211
AbstractVacancy mechanism plays a dominant role in the atomic migration when a close-packed disordered alloy undergoes ordering transition. However, the calculation of thermal vacancy formation enthalpies (VFEs) of random solid solutions is usually cumbersome due to the difficulty in considering various local atomic environments. Here, we propose a transparent way that combines coherent potential approximation and supercell-local cluster expansion to investigate VFEs of random solid solutions. This method is used to study the effects of temperature, strain and magnetism on the VFEs of a random A1-FePt alloy. The results show that the mean VFE increases with increasing temperature, decreases under (001) in-plane tensile and compressive strains, and can be further reduced by the magnetic excitation. These effects are explained by discussing the dependence of VFE on local atomic environments and the overall bond strength within. (C) 2017 Elsevier B.V. All rights reserved.; Vacancy mechanism plays a dominant role in the atomic migration when a close-packed disordered alloy undergoes ordering transition. However, the calculation of thermal vacancy formation enthalpies (VFEs) of random solid solutions is usually cumbersome due to the difficulty in considering various local atomic environments. Here, we propose a transparent way that combines coherent potential approximation and supercell-local cluster expansion to investigate VFEs of random solid solutions. This method is used to study the effects of temperature, strain and magnetism on the VFEs of a random A1-FePt alloy. The results show that the mean VFE increases with increasing temperature, decreases under (001) in-plane tensile and compressive strains, and can be further reduced by the magnetic excitation. These effects are explained by discussing the dependence of VFE on local atomic environments and the overall bond strength within. (C) 2017 Elsevier B.V. All rights reserved.
description.department[luo, h. b. ; du, j. ; yan, a. r.] chinese acad sci, ningbo inst mat technol & engn, key lab magnet mat & devices, ningbo 315201, zhejiang, peoples r china ; [hu, q. m.] chinese acad sci, shenyang natl lab mat sci, inst met res, 72 wenhua rd, shenyang 110016, liaoning, peoples r china ; [liu, j. p.] univ texas arlington, dept phys, arlington, tx 76091 usa
KeywordPotential Model Alloys Nanoparticles Coercivity Transition Energetics Metals Energy
Subject AreaMaterials Science, Multidisciplinary
Funding OrganizationNingbo Scientific and Technological Project [2011B82004]; NSFC [51401227, 51422106]; MoST of China [2014CB644001]; US/DoD/ARO [W911NF-11-1-0507]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79495
Collection中国科学院金属研究所
Corresponding AuthorLuo, HB (reprint author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Key Lab Magnet Mat & Devices, Ningbo 315201, Zhejiang, Peoples R China.
Recommended Citation
GB/T 7714
Luo, HB,Hu, QM,Du, J,et al. Thermal vacancy formation enthalpy of random solid solutions: The FePt case[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,143:206-211.
APA Luo, HB,Hu, QM,Du, J,Yan, AR,Liu, JP,&Luo, HB .(2018).Thermal vacancy formation enthalpy of random solid solutions: The FePt case.COMPUTATIONAL MATERIALS SCIENCE,143,206-211.
MLA Luo, HB,et al."Thermal vacancy formation enthalpy of random solid solutions: The FePt case".COMPUTATIONAL MATERIALS SCIENCE 143(2018):206-211.
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