High Throughput Calculation and Screening of High Strength and High Conductivity Cu-Cr-Sn Copper Alloy

Abstract

In this paper, based on the first principles, the exchange correlation functional (GGA) and modified functional (PBE) are used for the calculation of Cu-Cr-Sn high strength and high conductivity copper alloy. The cloud high-throughput cloud computing and screening platform such as Matcloud and cluster expansion method are mainly used. Starting from the most basic components of micro atoms, electrons, ions and energy bands, the high-throughput crystal structure modeling and screening optimization algorithm are adopted, The electronic structure, electromigration and diffusivity of the matrix and the second phase of the material were studied. The theoretical criteria for the collaborative optimization and control of the key performance parameters of the matrix and the characteristic microstructure were established. The characteristic microstructure and material component sequences with excellent mechanical, electrical and thermodynamic properties were predicted and screened.