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Vibrational Entropy Stabilizes Distorted Half-Heusler Structures

文献类型：期刊论文

作者Guo, Shuping1,2,3; Anand, Shashwat3; Zhang, Yongsheng1,2; Snyder, G. Jeffrey3
刊名CHEMISTRY OF MATERIALS
出版日期2020-06-09
卷号32
ISSN号0897-4756
DOI10.1021/acs.chemmater.0c01404
通讯作者Zhang, Yongsheng(yshzhang@theory.issp.ac.cn) ; Snyder, G. Jeffrey(jeff.snyder@northwestern.edu)
英文摘要First-principles methods have been extensively used for prediction of half-Heusler (HH) phases for a wide range of functional properties. However, in some cases, suggested stable HHs are observed to be distorted phases (P6(3)mc or Pnma) in experiments. We examine the impact of vibrational entropy on the thermodynamics of HH and competing low-symmetry phases by performing phonon calculations. We find that, in general, the lower symmetry phases have larger vibrational entropies, favoring their stability at higher temperatures. The high vibrational entropy of the distorted phase possibly comes from the weak bonding associated with larger atom motion, which leads to a large phonon density of states at low frequency. Our work explains the discrepancy between first-principles predictions and experimental phase stability and emphasizes the important effect of including vibrational entropy on the phase stability.
WOS关键词CRYSTAL
资助项目National Natural Science Foundation of China[11774347] ; National Natural Science Foundation of China[DE-AC02-76SF00515] ; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE) ; China Scholarship Council (CSC)
WOS研究方向Chemistry ; Materials Science
语种英语
WOS记录号WOS:000541499600038
出版者AMER CHEMICAL SOC
资助机构National Natural Science Foundation of China ; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE) ; China Scholarship Council (CSC)
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/92845]  
专题中国科学院合肥物质科学研究院
通讯作者Zhang, Yongsheng; Snyder, G. Jeffrey
作者单位1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China
2.Univ Sci & Technol China, Sci Isl Branch, Grad Sch, Hefei 230026, Peoples R China
3.Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA
推荐引用方式
GB/T 7714		 Guo, Shuping,Anand, Shashwat,Zhang, Yongsheng,et al. Vibrational Entropy Stabilizes Distorted Half-Heusler Structures[J]. CHEMISTRY OF MATERIALS,2020,32.
APA Guo, Shuping,Anand, Shashwat,Zhang, Yongsheng,&Snyder, G. Jeffrey.(2020).Vibrational Entropy Stabilizes Distorted Half-Heusler Structures.CHEMISTRY OF MATERIALS,32.
MLA Guo, Shuping,et al."Vibrational Entropy Stabilizes Distorted Half-Heusler Structures".CHEMISTRY OF MATERIALS 32(2020).

入库方式： OAI收割

来源：合肥物质科学研究院

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