Explicitly sampling atomic identity arrangements in alchemical thermodynamic integration lowers the predicted AuCu order-disorder transition from ~818 K to ~721 K and yields full phase diagrams for three DFT functionals.
Direct dynami- cal calculation of entropy and free energy by adia- batic switching.Phys
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Computing binary alloy phase diagrams with explicit configurational and vibrational entropy
Explicitly sampling atomic identity arrangements in alchemical thermodynamic integration lowers the predicted AuCu order-disorder transition from ~818 K to ~721 K and yields full phase diagrams for three DFT functionals.