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Elasticity of Mg3Bi2-xSbx

文献类型：期刊论文

作者Peng Q(彭庆)2,3,4; Zhao,Shuai1,3; Yuan XZ(袁晓泽)3; Chen,XiaoJia4
刊名MATERIALS
出版日期2022-10-01
卷号15期号:20页码:12
关键词thermoelectric materials Mg3Bi2-xSbx elasticity first-principle calculation
DOI10.3390/ma15207161
通讯作者Peng, Qing(pengqing@imech.ac.cn) ; Chen, Xiao-Jia(xjchen@hit.edu.cn)
英文摘要Mg3Bi2-xSbx is a promising thermoelectric material working around room temperatures. Compared to electronic and thermoelectric properties, its mechanical properties are of great importance in practical applications but much less understood. Herein, we have systematically studied the elasticity of Mg3Bi2-xSbx by means of first-principles calculations with a large supercell of 40 atoms. We demonstrated that the 10-atom-unitcell is undersized with improper electronic structures. With the elastic constants, we have explored the comprehensive elastic features and the three-dimensional distribution of fundamental characteristics of Young's modulus and Poisson's ratio and their variation with respect to the Sb content x. We interpolate the variation in terms of the valence electron concentration. We have further examined the hardness, ductility, anisotropicity, and Debye temperatures. The elasticity exhibits strong anisotropy where the maxima are approximately three times larger than the minima for modules. A nearly linear dependence is also observed on the Sb content except x in the vicinity of 0.5. Our atomistic insights on elasticity might be helpful in the material design of thermoelectrics with desirable mechanical properties. Our work could serve as a map for tuning the mechanical properties of Mg3Bi2-xSbx and guide the possible synthesizing of novel thermoelectric material.
分类号二类/Q1
WOS关键词HIGH-THERMOELECTRIC PERFORMANCE ; WASTE HEAT ; CRYSTALS ; TRANSPORT ; SB
资助项目Shenzhen Science and Technology Program[KQTD20200820113045081] ; Institute of Mechanics, Chinese Academy of Sciences[E1Z1011001]
WOS研究方向Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics
语种英语
WOS记录号WOS:000873091900001
资助机构Shenzhen Science and Technology Program ; Institute of Mechanics, Chinese Academy of Sciences
其他责任者Peng, Qing ; Chen, Xiao-Jia
源URL[http://dspace.imech.ac.cn/handle/311007/90501]  
专题力学研究所_非线性力学国家重点实验室
作者单位1.Univ Sci & Technol China, Dept Modern Mech, Hefei 230026, Peoples R China
2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China;
3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China;
4.Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China;
推荐引用方式
GB/T 7714		 Peng Q,Zhao,Shuai,Yuan XZ,et al. Elasticity of Mg3Bi2-xSbx[J]. MATERIALS,2022,15(20):12.
APA 彭庆,Zhao,Shuai,袁晓泽,&Chen,XiaoJia.(2022).Elasticity of Mg3Bi2-xSbx.MATERIALS,15(20),12.
MLA 彭庆,et al."Elasticity of Mg3Bi2-xSbx".MATERIALS 15.20(2022):12.

入库方式： OAI收割

来源：力学研究所

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