“材料基因组”方法加速热电材料性能优化

Materials-genome approach speeds up optimization of thermoelectric materials

通过材料计算、数据库技术的整合与协同,可以快速甄别决定材料性能的基本关键因素,将这种方法用于材料的性能优化和新材料的设计,可以实现科学化"系统寻优"的材料基因组方法,显著加快热电材料的设计与性能优化。以填充方钴矿材料和类金刚石结构化合物为例,从电子和声子优化的不同角度,采用材料基因组方法从成百上千种可能性中快速筛选和制备出高性能热电材料,展示了材料基因组方法可显著加速热电材料研究的能力。

The method of Materials Genome Initiative greatly speeds up the optimization of thermoelectric materials. Based on theoretical calculations and materials database, this approach rapidly finds out the important factors that affect materials properties, which can be used in the study of current materials by providing helpful directions and guidance. In this work, filled skutterudites and diamond-like compounds were selected as two examples to demonstrate how Materials Genome Initiative speeds up the optimization of thermoelectric properties. Starting from perspectivesof electron and phonon transport, this method can easily find out a few best chemical compositions from hundreds （or thousands） of possibilities to realize high thermoelectric performance. This work demonstrates that thermoelectric material is a typical example that can use the materials genome approachto speed up experimental study.