Lattice Thermal Conductivity of Mg3(Bi,Sb)2 Nanocomposites: A First-Principles Study
文献类型：期刊论文
| 作者 | Peng, Qing2,3,4 ; Yuan, Xiaoze3; Zhao, Shuai1,3; Chen, Xiao-Jia4
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| 刊名 | NANOMATERIALS
 |
| 出版日期 | 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. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; N-TYPE MG3SB2-XBIX ; THERMOELECTRIC PERFORMANCE ; RECENT PROGRESS ; EQUATION ; ALLOYS |
| 资助项目 | Shenzhen Science and Technology Program |
| 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 |
| 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. |
入库方式： OAI收割
来源：力学研究所
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