Concise relation of substitution energy to macroscopic deformation in a deformed system

An ab initio study of the effect of macroscopic deformation on energetics of twelve alloying elements in bcc Fe has been performed under three specially designed strain modes. A concise relation of the macroscopic deformation effect on the substitution energy of alloying elements with linear dependences on defect formation volume and relative volume change was found. Based on this concise relationship, the following behaviors can be predicted by comparing defect formation volumes: the strain-induced solubility change of alloying atoms and then the degree or possibility of redistribution and segregation of alloying atoms, the stability transition between monovacancy and divacancy, and self-interstitial atom reorientation under heavy loading.