| Elasticity of Mg3Bi2-xSbx | |
Peng Q(彭庆)1,2,3; Zhao,Shuai2,4 ; Yuan XZ(袁晓泽)2; Chen,XiaoJia1
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| Corresponding Author | Peng, Qing([email protected]) ; Chen, Xiao-Jia([email protected]) |
| Source Publication | MATERIALS
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| 2022-10-01 | |
| Volume | 15Issue:20Pages:12 |
| Abstract | 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. |
| Keyword | thermoelectric materials Mg3Bi2-xSbx elasticity first-principle calculation |
| DOI | 10.3390/ma15207161 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000873091900001 |
| WOS Keyword | HIGH-THERMOELECTRIC PERFORMANCE ; WASTE HEAT ; CRYSTALS ; TRANSPORT ; SB |
| WOS Research Area | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics |
| WOS Subject | Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering ; Physics, Applied ; Physics, Condensed Matter |
| Funding Project | Shenzhen Science and Technology Program[KQTD20200820113045081] ; Institute of Mechanics, Chinese Academy of Sciences[E1Z1011001] |
| Funding Organization | Shenzhen Science and Technology Program ; Institute of Mechanics, Chinese Academy of Sciences |
| Classification | 二类/Q1 |
| Ranking | 1 |
| Contributor | Peng, Qing ; Chen, Xiao-Jia |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/90502 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 1.Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China; 2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 3.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China; 4.Univ Sci & Technol China, Dept Modern Mech, Hefei 230026, Peoples R China |
| Recommended Citation GB/T 7714 | Peng Q,Zhao,Shuai,Yuan XZ,et al. Elasticity of Mg3Bi2-xSbx[J]. MATERIALS,2022,15,20,:12.Rp_Au:Peng, Qing, Chen, Xiao-Jia |
| 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. |
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| Jp2022FA139_2022_Ela（2427KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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