Dataset for "Universality of grain boundary phases in fcc metals: Case study on high-angle [111] symmetric tilt grain boundaries"

This repository contains the input files, scripts, and raw data of the simulations for the paper "Universality of grain boundary phases in fcc metals: Case study on high-angle [111] symmetric tilt grain boundaries". This data comprises structures of grain boundaries in high-angle [111] symmetric tilt grain boundaries in fcc metals as modeled by various (M)EAM potentials. Investigations include ground state thermodynamic excess properties, excess free energy calculations under stress or strain and with varying temperature, and related molecular dynamics simulations. See README.md for details.