Python script for HEDE calculations from DFT data

This Python script quantitatively determines the hydrogen-enhanced decohesion (HEDE) of a grain boundary in metals using first-principles density functional theory (DFT) calculations, taking into account the effect of solute segregation. Using as input data the solute segregation energy and the multiple hydrogen trapping energy at a grain boundary and its fracture surfaces, the grain boundary cohesive energy is calculated as a function of the interstitial hydrogen occupancy in the metal at a given temperature.