Role of Anharmonic Effects on the Phase Stability of VNbMoTaW High-Entropy Alloy from Ab Initio Analysis

doi:10.1021/acsmaterialslett.4c01725

IMR OpenIR

	Role of Anharmonic Effects on the Phase Stability of VNbMoTaW High-Entropy Alloy from Ab Initio Analysis
	Cheng, Chao 1; Zhang, Xin 2
通讯作者	Zhang, Xin(xzhang17b@imr.ac.cn)
	2024-10-29
发表期刊	ACS MATERIALS LETTERS
页码	5
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.
资助者	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
DOI	10.1021/acsmaterialslett.4c01725
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:001345133500001
出版者	AMER CHEMICAL SOC
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/191153
专题	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.