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Lattice Thermal Conductivity of Mg3(Bi,Sb)2 Nanocomposites: A First-Principles Study
Peng Q(彭庆)1,2,3; Yuan XZ(袁晓泽)2; Zhao S(赵帅)2,4; Chen, Xiao-Jia1
Source PublicationNANOMATERIALS
2023-11-01
Volume13Issue:22Pages:12
Abstract

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.

KeywordMg-3(BixSb1-x)(2) lattice thermal conductivity first-principles calculations
DOI10.3390/nano13222938
Indexed BySCI
Language英语
WOS IDWOS:001123456600001
WOS KeywordTOTAL-ENERGY CALCULATIONS ; N-TYPE MG3SB2-XBIX ; THERMOELECTRIC PERFORMANCE ; RECENT PROGRESS ; EQUATION ; ALLOYS
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS SubjectChemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied
Funding ProjectShenzhen Science and Technology Program
Funding OrganizationShenzhen Science and Technology Program
Classification二类/Q1
Ranking1
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/93641
Collection非线性力学国家重点实验室
Corresponding AuthorPeng Q(彭庆); Chen, Xiao-Jia
Affiliation1.Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China
2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
3.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China
4.Univ Sci & Technol China, Dept Modern Mech, Hefei 230026, Peoples R China
Recommended Citation
GB/T 7714
Peng Q,Yuan XZ,Zhao S,et al. Lattice Thermal Conductivity of Mg3(Bi,Sb)2 Nanocomposites: A First-Principles Study[J]. NANOMATERIALS,2023,13,22,:12.
APA Peng Q,Yuan XZ,Zhao S,&Chen, Xiao-Jia.(2023).Lattice Thermal Conductivity of Mg3(Bi,Sb)2 Nanocomposites: A First-Principles Study.NANOMATERIALS,13(22),12.
MLA Peng Q,et al."Lattice Thermal Conductivity of Mg3(Bi,Sb)2 Nanocomposites: A First-Principles Study".NANOMATERIALS 13.22(2023):12.
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