| Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2-xSbx in DFT Calculations | |
Peng Q(彭庆); Ma, Xinjie; Yang, Xiaoyu; Zhao, Shuai ; Yuan XZ(袁晓泽); Chen, Xiaojia
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| Corresponding Author | Peng, Qing([email protected]) ; Chen, Xiaojia([email protected]) |
| Source Publication | MATERIALS
 |
| 2023-10-01 | |
| Volume | 16Issue:19Pages:15 |
| Abstract | 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. |
| Keyword | thermoelectric materials PBE-D3 vdW-DFq first-principles calculation Mg3Bi2-xSbx |
| DOI | 10.3390/ma16196482 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001084050300001 |
| WOS Keyword | THERMOELECTRIC PERFORMANCE ; WASTE HEAT ; CRYSTALS ; TRANSPORT ; POWER |
| 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 | The main numerical calculations in this study were carried out using the MatCloud computational infrastructure for high-throughput material simulation. |
| Funding Organization | The main numerical calculations in this study were carried out using the MatCloud computational infrastructure for high-throughput material simulation. |
| Classification | 二类 |
| Ranking | 1 |
| Contributor | Peng, Qing ; Chen, Xiaojia |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/93160 |
| Collection | 非线性力学国家重点实验室 |
| Recommended Citation GB/T 7714 | Peng Q,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.Rp_Au:Peng, Qing, Chen, Xiaojia |
| APA | 彭庆,Ma, Xinjie,Yang, Xiaoyu,Zhao, Shuai,袁晓泽,&Chen, Xiaojia.(2023).Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2-xSbx in DFT Calculations.MATERIALS,16(19),15. |
| MLA | 彭庆,et al."Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2-xSbx in DFT Calculations".MATERIALS 16.19(2023):15. |
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| Jp2023A186.pdf（3669KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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