Lattice Thermal Conductivity of Mg<sub>3</sub>(Bi,Sb)<sub>2</sub> Nanocomposites: A First-Principles Study

doi:10.3390/nano13222938

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

	Lattice Thermal Conductivity of Mg₃(Bi,Sb)₂ Nanocomposites: A First-Principles Study
	Peng, Qing 2,3,4; Yuan, Xiaoze 3; Zhao, Shuai 1,3; Chen, Xiao-Jia 4
刊名	NANOMATERIALS
	2023-11-01
卷号	13 期号:22 页码:12
关键词	Mg-3(BixSb1-x)(2) lattice thermal conductivity first-principles calculations
DOI	10.3390/nano13222938
通讯作者	Peng, Qing(pengqing@imech.ac.cn) ; Chen, Xiao-Jia(xjchen@hit.edu.cn)
英文摘要	Mg-3(BixSb1-x)(2) (0 <= x <= 1) nanocomposites are a highly appealing class of thermoelectric materials that hold great potential for solid-state cooling applications. Tuning of the lattice thermal conductivity is crucial for improving the thermoelectric properties of these materials. Hereby, we investigated the lattice thermal conductivity of Mg-3(BixSb1-x)(2) nanocomposites with varying Bi content (x = 0.0, 0.25, 0.5, 0.75, and 1.0) using first-principles calculations. This study reveals that the lattice thermal conductivity follows a classical inverse temperature-dependent relationship. There is a significant decrease in the lattice thermal conductivity when the Bi content increases from 0 to 0.25 or decreases from 1.0 to 0.75 at 300 K. In contrast, when the Bi content increases from 0.25 to 0.75, the lattice thermal conductivity experiences a gradual decrease and reaches a plateau. For the nanohybrids (x = 0.25, 0.5, and 0.75), the distribution patterns of the phonon group velocity and phonon lifetime are similar, with consistent distribution intervals. Consequently, the change in lattice thermal conductivity is not pronounced. However, the phonon group speed and phonon lifetime are generally lower compared to those of the pristine components with x = 0 and x = 1.0. Our results suggest that the lattice thermal conductivity is sensitive to impurities but not to concentrations. This research provides valuable theoretical insights for adjusting the lattice thermal conductivity of Mg-3(BixSb1-x)(2) nanocomposites.
资助项目	Shenzhen Science and Technology Program
WOS关键词	TOTAL-ENERGY CALCULATIONS ; N-TYPE MG3SB2-XBIX ; THERMOELECTRIC PERFORMANCE ; RECENT PROGRESS ; EQUATION ; ALLOYS
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
WOS记录号	WOS:001123456600001
资助机构	Shenzhen Science and Technology Program
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/93640]
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, Xiao-Jia
作者单位	1.Univ Sci & Technol China, Dept Modern Mech, Hefei 230026, Peoples R China 2.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China 3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China 4.Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China
推荐引用方式 GB/T 7714	Peng, Qing,Yuan, Xiaoze,Zhao, Shuai,et al. Lattice Thermal Conductivity of Mg₃(Bi,Sb)₂ Nanocomposites: A First-Principles Study[J]. NANOMATERIALS,2023,13(22):12.
APA	Peng, Qing,Yuan, Xiaoze,Zhao, Shuai,&Chen, Xiao-Jia.(2023).Lattice Thermal Conductivity of Mg₃(Bi,Sb)₂ Nanocomposites: A First-Principles Study.NANOMATERIALS,13(22),12.
MLA	Peng, Qing,et al."Lattice Thermal Conductivity of Mg₃(Bi,Sb)₂ Nanocomposites: A First-Principles Study".NANOMATERIALS 13.22(2023):12.