Thermal vacancy formation enthalpy of random solid solutions: The FePt case

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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
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	143 页码:206-211
摘要	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.; 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.
部门归属	[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
关键词	Potential Model Alloys Nanoparticles Coercivity Transition Energetics Metals Energy
学科领域	Materials Science, Multidisciplinary
资助者	Ningbo Scientific and Technological Project [2011B82004]; NSFC [51401227, 51422106]; MoST of China [2014CB644001]; US/DoD/ARO [W911NF-11-1-0507]
收录类别	SCI
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/79495
专题	中国科学院金属研究所
通讯作者	Luo, HB (reprint author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Key Lab Magnet Mat & Devices, Ningbo 315201, Zhejiang, Peoples R China.
推荐引用方式 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.