First-principles study on the thermal expansion of Ni-X binary alloys based on the quasi-harmonic Debye model
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- 作者：Yongjin Shin ; Woo-Sang Jung ; Young-Su Lee
- 关键词：alloys ; thermal expansion ; thermodynamic properties ; computer simulation ; quasi ; harmonic Debye model
- 刊名：Metals and Materials International
- 出版年：2016
- 出版时间：November 2016
- 年：2016
- 卷：22
- 期：6
- 页码：1065-1072
- 全文大小：649 KB
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Metallic Materials
Operating Procedures and Materials Treatment - 出版者：The Korean Institute of Metals and Materials, co-published with Springer Netherlands
- ISSN：2005-4149
- 卷排序：22
文摘
In this study, we use the quasi-harmonic Debye model to predict the coefficient of thermal expansion of Ni- X binary alloys. The method bridges between the macroscopic elastic behavior and thermodynamic properties of materials without an expensive calculation of the volume dependence of the phonon density of states. Furthermore, the Grüneisen parameter is derived from the volume dependence of the Debye temperature, which is calculated from the first-principles elastic stiffness constants. The experimental coefficient of thermal expansion (CTE) of pure nickel is well reproduced, especially in the low temperature region. Among the few alloying elements tested, Al is predicted to slightly decrease the CTE whereas Mo and W are more effective in reducing the CTE. For the cases of Ni-X binary alloy systems, where the variation in the CTE is relatively small, the method used here appears to perform better than certain other formulations that rely entirely on the energy vs. volume relationship.