Density Functional Theory Solute-Dislocation Interactions

Abstract

DFT-optimized structures of dislocations with a solute at different sites. The dataset include the VASP input files (except POTCAR) and output files OSZICAR and OUTCAR. There are also text files containing the DFT-computed interaction energies. The README file contains expressions that can be used to compute the interaction energies and chemical misfit energies using the volumetric size misfit for any solute species in Mg.