Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2-xSbx in DFT Calculations
文献类型：期刊论文
| 作者 | Peng, Qing4,5,6 ; Ma, Xinjie3,5; Yang, Xiaoyu2,5; Zhao, Shuai1,5; Yuan, Xiaoze5; Chen, Xiaojia6
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| 刊名 | MATERIALS
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| 出版日期 | 2023-10-01 |
| 卷号 | 16期号:19页码:15 |
| 关键词 | thermoelectric materials PBE-D3 vdW-DFq first-principles calculation Mg3Bi2-xSbx |
| DOI | 10.3390/ma16196482 |
| 通讯作者 | Peng, Qing(pengqing@imech.ac.cn) ; Chen, Xiaojia(xjchen@hit.edu.cn) |
| 英文摘要 | As a promising room-temperature thermoelectric material, the elastic properties of Mg3Bi2-xSbx (0 <= x <= 2), in which the role of van der Waals interactions is still elusive, were herein investigated. We assessed the effects of two typical van der Waals corrections on the elasticity of Mg3Bi2-xSbx nanocomposites using first-principles calculations within the frame of density functional theory. The two van der Waals correction methods, PBE-D3 and vdW-DFq, were examined and compared to PBE functionals without van der Waals correction. Interestingly, our findings reveal that the lattice constant of the system shrinks by approximately 1% when the PBE-D3 interaction is included. This leads to significant changes in certain mechanical properties. We conducted a comprehensive assessment of the elastic performance of Mg3Bi2-xSbx, including Young's modulus, Poisson's ratio, bulk modulus, etc., for different concentration of Sb in a 40-atom simulation box. The presence or absence of van der Waals corrections does not change the trend of elasticity with respect to the concentration of Sb; instead, it affects the absolute values. Our investigation not only clarifies the influence of van der Waals correction methods on the elasticity of Mg3Bi2-xSbx, but could also help inform the material design of room-temperature thermoelectric devices, as well as the development of vdW corrections in DFT calculations. |
| WOS关键词 | THERMOELECTRIC PERFORMANCE ; WASTE HEAT ; CRYSTALS ; TRANSPORT ; POWER |
| 资助项目 | The main numerical calculations in this study were carried out using the MatCloud computational infrastructure for high-throughput material simulation. |
| WOS研究方向 | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001084050300001 |
| 资助机构 | The main numerical calculations in this study were carried out using the MatCloud computational infrastructure for high-throughput material simulation. |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/93159]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 通讯作者 | Peng, Qing; Chen, Xiaojia |
| 作者单位 | 1.Univ Sci & Technol China, Dept Modern Mech, Hefei 230026, Peoples R China 2.Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100190, Peoples R China 3.Beijing MaiGao MatCloud Technol Co Ltd, Beijing 100190, Peoples R China 4.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China 5.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China 6.Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China |
| 推荐引用方式 GB/T 7714 | Peng, Qing,Ma, Xinjie,Yang, Xiaoyu,et al. Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2-xSbx in DFT Calculations[J]. MATERIALS,2023,16(19):15. |
| APA | Peng, Qing,Ma, Xinjie,Yang, Xiaoyu,Zhao, Shuai,Yuan, Xiaoze,&Chen, Xiaojia.(2023).Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2-xSbx in DFT Calculations.MATERIALS,16(19),15. |
| MLA | Peng, Qing,et al."Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2-xSbx in DFT Calculations".MATERIALS 16.19(2023):15. |
入库方式： OAI收割
来源：力学研究所
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