Efficient linear scaling method for computing the thermal conductivity of disordered materials
文献类型：期刊论文
| 作者 | Li, W ; SevincLi, H ; Roche, S ; Cuniberti, G |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2011 |
| 卷号 | 83期号:15 |
| 关键词 | CARBON NANOTUBES ELECTRONIC-STRUCTURE RECURSION METHOD BORON-NITRIDE TRANSPORT GRAPHENE CONDUCTANCE NANOSCALE DIFFUSION LATTICES |
| ISSN号 | 1098-0121 |
| 通讯作者 | Li, W: Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | An efficient order-N real-space Kubo approach is developed for the calculation of the thermal conductivity of complex disordered materials. The method, which is based on the Chebyshev polynomial expansion of the time evolution operator and the Lanczos tridiagonalization scheme, efficiently treats the propagation of phonon wave packets in real space and the phonon diffusion coefficients. The mean free paths and the thermal conductance can be determined from the diffusion coefficients. These quantities can be extracted simultaneously for all frequencies, which is another advantage in comparison with approaches based on the Green's function. Additionally, multiple scattering phenomena can be followed through the time dependence of the diffusion coefficient deep into the diffusive regime, and the onset of weak or strong phonon localization could possibly be revealed at low temperatures for thermal insulators. The accuracy of our computational scheme is demonstrated by comparing the calculated phonon mean free paths in isotope-disordered carbon nanotubes with Landauer simulations and analytical results. Then the upscalability of the method is illustrated by exploring the phonon mean free paths and the thermal conductance features of edge-disordered graphene nanoribbons having widths of similar to 20 nm and lengths as long as a micrometer, which are beyond the reach of other numerical techniques. It is shown that the phonon mean free paths of armchair nanoribbons are smaller than those of zigzag nanoribbons for the frequency range which dominates the thermal conductance at low temperatures. This computational strategy is applicable to higher-dimensional systems as well as to a wide range of materials. |
| 收录类别 | SCI |
| 资助信息 | German Research Foundation (DFG) [CU44/11-1]; cluster of excellence of the Free State of Saxony ECEMP-European Center for Emerging Materials and Processes Dresden [A2]; European Social Funds in Saxony (research group InnovaSens); Alexander von Humboldt Foundation; French National Agency (ANR) [ANR-09-NANO-016-01, P3N2009]; South Korean Ministry of Education, Science, and Technology [R31-2008-000-10100-0] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/36860]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Li, W,SevincLi, H,Roche, S,et al. Efficient linear scaling method for computing the thermal conductivity of disordered materials[J]. PHYSICAL REVIEW B,2011,83(15). |
| APA | Li, W,SevincLi, H,Roche, S,&Cuniberti, G.(2011).Efficient linear scaling method for computing the thermal conductivity of disordered materials.PHYSICAL REVIEW B,83(15). |
| MLA | Li, W,et al."Efficient linear scaling method for computing the thermal conductivity of disordered materials".PHYSICAL REVIEW B 83.15(2011). |
入库方式： OAI收割
来源：物理研究所
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