Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2-xSbx in DFT Calculations

doi:10.3390/ma16196482

CORC > 力学研究所 > 中国科学院力学研究所 > 非线性力学国家重点实验室

	Assessing Effects of van der Waals Corrections on Elasticity of Mg₃Bi_2-xSb_x in DFT Calculations
	Peng, Qing 4,5,6; Ma, Xinjie 3,5; Yang, Xiaoyu 2,5; Zhao, Shuai 1,5; Yuan, Xiaoze 5; Chen, Xiaojia 6
刊名	MATERIALS
	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.
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关键词	THERMOELECTRIC PERFORMANCE ; WASTE HEAT ; CRYSTALS ; TRANSPORT ; POWER
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.
内容类型	期刊论文
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 Mg₃Bi_2-xSb_x 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 Mg₃Bi_2-xSb_x in DFT Calculations.MATERIALS,16(19),15.
MLA	Peng, Qing,et al."Assessing Effects of van der Waals Corrections on Elasticity of Mg₃Bi_2-xSb_x in DFT Calculations".MATERIALS 16.19(2023):15.