论文标题
高通量计算发现40个超速导热率和20种高度各向异性晶体材料
High-throughput computational discovery of 40 ultralow thermal conductivity and 20 highly anisotropic crystalline materials
论文作者
论文摘要
我们进行了Ab-Initio驱动的密度基于功能理论的高吞吐量计算，以搜索具有低导热性和高热传输各向异性的材料。我们入围了材料项目的429个稳定三元半导体的池，并通过在225材料上求解玻尔兹曼传输方程来获得声子导热率。我们发现，在SBRBK 2和40材料中，导热率最低0.16 W/m-K，其导热系数低于300 K时的1 w/m-k。对于各向异性热传输，我们已经鉴定出六种具有5和20的各向异性材料，大于5和20，其热运输各向异性大于高于最大的文献值。
We performed ab-initio driven density functional theory-based high throughput computations to search for materials with low thermal conductivity and high thermal transport anisotropy. We shortlisted a pool of 429 stable ternary semiconductors from the Materials Project and obtained phonon thermal conductivity by solving the Boltzmann transport equation on 225 materials. We found the lowest thermal conductivity of 0.16 W/m-K in SbRbK 2 and 40 materials with a thermal conductivity lower than 1 W/m-K at 300 K. For anisotropic thermal transport, we have identified six materials with anisotropy larger than 5 and 20 with thermal transport anisotropy higher than the largest reported literature value.
