Modeling the tunable thermal conductivity of intercalated layered materials with three-directional anisotropic phonon dispersion and relaxation times
Modeling the tunable thermal conductivity of intercalated layered materials with three-directional anisotropic phonon dispersion and relaxation times
复制标题
利用三向各向异性声子色散和弛豫时间模拟插层材料的可调热导率
DOI：
10.1039/d1tc05369h
复制
发表时间：
2022
影响因子：
6.4
通讯作者：
Malen, Jonathan A.
中科院分区：
文献类型：
--
作者：
Wang, Chengjie;He, Maogang;Liu, Xiangyang;Malen, Jonathan A.
提出了一种基于三向各向异性（TDA）色散和一种新的各向异性弛豫时间（RT）关系的夹层材料导热系数（k）的解析模型。TDA色散消除了面内各向同性的限制，适用于TDA材料，如黑磷。我们比较计算k的散装插层层状材料使用各向同性德拜色散和BvK色散与我们的TDA色散模型，配对与各向同性和各向异性RT。我们发现，由TDA色散模型计算的k值与实验数据吻合得最好。此外，各向异性RT大大提高了德拜和BvK色散模型的性能，其面内k的平均相对偏差分别从17.3%和23.0%降低到4.4%和8.5%。最后，基于各向异性RT的TDA分散，数值计算了插层MoS 2和石墨的热导率累积函数。这些模型预测，插层剂导致声子的贡献增加，平均自由程较短，特别是在面内热导率。
An analytical model using three-directional anisotropic (TDA) dispersion and a novel anisotropic relaxation time (RT) relation for modeling the thermal conductivity (k) of intercalated layered materials is developed. The TDA dispersion eliminates the restriction of in-plane isotropy and is suitable for TDA materials such as black phosphorous. We compare calculations of k of bulk intercalated layered materials using the isotropic Debye dispersion and BvK dispersion with our TDA dispersion model, paired with both isotropic and anisotropic RTs. We find that calculated k values by the TDA dispersion model agree best with the experimental data. Furthermore, anisotropic RTs largely improve the performance of the Debye and BvK dispersion models whose average relative deviations for the in-plane k are reduced from 17.3% and 23.0% to 4.4% and 8.5%, respectively. Finally, thermal conductivity accumulation functions of intercalated MoS2 and graphite are numerically calculated based on the TDA dispersion with anisotropic RTs. These models predict that intercalants cause increased contributions from phonons with shorter mean free paths, especially for in-plane thermal conductivity.