| 题名: | Thermal vacancy formation enthalpy of random solid solutions: The FePt case |
| 作者: | Luo, HB; Hu, QM; Du, J; Yan, AR; Liu, JP |
| 发表日期: | 2018-2-15 |
| 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. |
| 刊名: | COMPUTATIONAL MATERIALS SCIENCE |
| Appears in Collections: | 中国科学院金属研究所_期刊论文
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| Recommended Citation: | |
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.
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