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

doi:10.3390/ma16196482

IMECH-IR > 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 Q(彭庆); Ma, Xinjie; Yang, Xiaoyu; Zhao, Shuai; Yuan XZ(袁晓泽); Chen, Xiaojia
通讯作者	Peng, Qing(pengqing@imech.ac.cn) ; Chen, Xiaojia(xjchen@hit.edu.cn)
发表期刊	MATERIALS
	2023-10-01
卷号	16 期号:19 页码:15
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.
关键词	thermoelectric materials PBE-D3 vdW-DFq first-principles calculation Mg3Bi2-xSbx
DOI	10.3390/ma16196482
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:001084050300001
关键词[WOS]	THERMOELECTRIC PERFORMANCE ; WASTE HEAT ; CRYSTALS ; TRANSPORT ; POWER
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering ; Physics, Applied ; Physics, Condensed Matter
资助项目	The main numerical calculations in this study were carried out using the MatCloud computational infrastructure for high-throughput material simulation.
项目资助者	The main numerical calculations in this study were carried out using the MatCloud computational infrastructure for high-throughput material simulation.
论文分区	二类
力学所作者排名	1
RpAuthor	Peng, Qing ; Chen, Xiaojia
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/93160
专题	非线性力学国家重点实验室
推荐引用方式 GB/T 7714	Peng Q,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	彭庆,Ma, Xinjie,Yang, Xiaoyu,Zhao, Shuai,袁晓泽,&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	彭庆,et al."Assessing Effects of van der Waals Corrections on Elasticity of Mg₃Bi_2-xSb_x in DFT Calculations".MATERIALS 16.19(2023):15.

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