Thermal vacancy formation enthalpy of random solid solutions: The FePt case
文献类型：期刊论文
| 作者 | 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. |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2018-02-15 |
| 卷号 | 143页码:206-211 |
| 关键词 | Potential Model Alloys Nanoparticles Coercivity Transition Energetics Metals Energy |
| ISSN号 | 0927-0256 |
| 英文摘要 | 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. |
| 学科主题 | Materials Science, Multidisciplinary |
| 语种 | 英语 |
| 资助机构 | Ningbo Scientific and Technological Project [2011B82004]; NSFC [51401227, 51422106]; MoST of China [2014CB644001]; US/DoD/ARO [W911NF-11-1-0507] |
| 公开日期 | 2018-06-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/79495]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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