High-throughput First-principles Materials Informatics Platform: Thermoelectrics as an example

^{Zhang Wenqing}

¹Department of Physics, Southern University of Science & Technology, Shenzhen, China

²Materials Genome Institute, Shanghai University, Shanghai, China

ABSTRACT

High throughput screenings aim at speeding up high-performance materials discovery. Our team build up a high-throughput first-principles Materials Informatics Platform (MIP), designed for first-principles based materials research. The platform contains automated structure search, automated property calculations from the structural relaxation all the way to the evaluation of various physical properties, and following-up data-mining using the produced data. The MIP is designed to contain a package of accessible crystalline structure database with a large numbers of build-in structure prototypes and property simulation packages. The property simulation packages in development contain band structures, equation of states, elastic constants, thermoelectrics, and piezo/ferroelectrics, and linear/nonlinear optic properties etc.

This talk takes the high-throughput screening of thermoelectric (TE) as an example application. Earlier TE screening algorithms usually base on a simple constant relaxation time approximation for electrical transport. We have implemented a method to estimate the scattering terms in a more reliable method beyond the constant relaxation approximation, leading to more trustable materials property prediction. For each calculated entry with a sizable band gap, MIP provides the maximum power factors and the corresponding Seebeck coefficient and optimal carrier concentration. Fermi surfaces, as useful tools to analyze the band degeneracy, are also generated automatically. Procedure for data mining on the platform and connection with other MGI platforms will also be shortly discussed.

       DOI：10.12110/firstfmge.20171121.106