Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS
Samuel Cajahuaringa, Alex Antonelli
Topics & Concepts
Thermodynamic integrationGibbs free energyPhase diagramRange (aeronautics)Triple pointPhase (matter)ThermodynamicsMolecular dynamicsComputer scienceMassively parallelStatistical physicsEnergy (signal processing)Computational scienceMaterials scienceParallel computingChemistryPhysicsQuantum mechanicsOrganic chemistryComposite materialComputational chemistryHigh-pressure geophysics and materialsAdvanced Chemical Physics StudiesDiamond and Carbon-based Materials Research