Application of First Principles Calculation in High Entropy Alloys
As a theoretical calculation method without any experimental parameters,first principles calcu-lation is a powerful tool to solve experimental theoretical problems and predict the structural performance of new materials at present.Because the high entropy alloys(HE As)is a disordered solid solution alloy,the distribution of atoms in the lattice is random,which brings difficulties in constructing the solid solution model.Based on the first principles,the commonly used methods for constructing high entropy alloy struc-tures are reviewed,including simple supercell method,special quasi disordered supercell method,virtual crystal approximation and coherent potential approximation,as well as their applications and limitations in predicting the properties of HE As.
first principles calculationhigh entropy alloyssolid solution model
万方数据
维普
