Hydrogen induced changes in structural properties of iron: Ab initio calculations

Abstract

We have used Ab initio calculations to study the structural changes produced by the inclusion of light impurities into pure bcc iron. In order to obtain a clear picture of the mechanics of the phase changes Bain’s pathway was studied in detail for pure iron. The position that hydrogen atoms tend to occupy at high densities favours octahedral sites inside the bcc matrix, producing an internal stress field that suggests a deformation that matches the prediction of martensitic transformation predicted by Bain’s pathway. We have used Density Functional Theory in order to optimize the structures studied, obtaining the enthalpy of the configuration as a function of c/a, allowing a better understanding of the dynamics of the process of phase changes.