Role of Anharmonic Effects on the Phase Stability of VNbMoTaW High-Entropy Alloy from Ab Initio Analysis
文献类型：期刊论文
| 作者 | Cheng, Chao1; Zhang, Xin2 |
| 刊名 | ACS MATERIALS LETTERS
 |
| 出版日期 | 2024-10-29 |
| 页码 | 5 |
| DOI | 10.1021/acsmaterialslett.4c01725 |
| 通讯作者 | Zhang, Xin(xzhang17b@imr.ac.cn) |
| 英文摘要 | The role of anharmonic effects on the phase stability of VNbMoTaW high-entropy alloy (HEA) is evaluated by extensive ab initio molecular dynamics simulations (AIMD) combined with the phonon quasiparticle theory. We find that the anharmonic effects have a positive effect on the phase stability of the HEAs. The study of subsystem alloys reveals that the strong interactions between W and Nb or Ta promote positive contributions of anharmonic effects. Further studies also reveal that the anharmonic effects are an important driving factor of the ordered B2(MoW, TaNb) phase transformation. These findings provide novel insights into the phase stability of HEAs. |
| 资助项目 | Inner Mongolia University of Science and Technology[2024QN01004] ; Natural Science Foundation for Youths of Inner Mongolia Autonomous Region[2024QNJS020] ; Inner Mongolia University of Science and Technology 2024 Basic Research Funds of Colleges and Universities directly under the Autonomous Region |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001345133500001 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | Inner Mongolia University of Science and Technology ; Natural Science Foundation for Youths of Inner Mongolia Autonomous Region ; Inner Mongolia University of Science and Technology 2024 Basic Research Funds of Colleges and Universities directly under the Autonomous Region |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Zhang, Xin |
| 作者单位 | 1.Inner Mongolia Univ Sci & Technol, Sch Sci, Baotou 014010, Inner Mongolia, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cheng, Chao,Zhang, Xin. Role of Anharmonic Effects on the Phase Stability of VNbMoTaW High-Entropy Alloy from Ab Initio Analysis[J]. ACS MATERIALS LETTERS,2024:5. |
| APA | Cheng, Chao,&Zhang, Xin.(2024).Role of Anharmonic Effects on the Phase Stability of VNbMoTaW High-Entropy Alloy from Ab Initio Analysis.ACS MATERIALS LETTERS,5. |
| MLA | Cheng, Chao,et al."Role of Anharmonic Effects on the Phase Stability of VNbMoTaW High-Entropy Alloy from Ab Initio Analysis".ACS MATERIALS LETTERS (2024):5. |
入库方式： OAI收割
来源：金属研究所
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