Density functional theory of Cu-Cr alloy during aging precipitation process at low temperature

Supersaturated Cu-Cr solid solution was prepared by atomization. The microstructures of Cr rich zone in Cu-Cr solid solution were investigated by transmission electron microscopy and electron energy disperse spectroscopy. The formation energy and entropy of different Cr soluble enrichment districts were calculated. The electric structure changes of richment zones during aging precipitation process were explained by the first principle. The mechanism of aging precipitation was explained. The results show that the GP zone is presented at relatively low temperature, the concentration of Cr also increases due to the soluble enrichment process. The soluble enrichment is a metastable phase and declines the system energy. The structure of enrichment zones with 56%Cr is transformed and the environment of atoms in GP zone is charged too.