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atomistic simulations 1binary alloys 1configurational entropy 1phase diagrams 1vibrational entropy 1

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cond-mat.mtrl-sci2026

Computing binary alloy phase diagrams with explicit configurational and vibrational entropy

Sarath Menon, Marvin Poul, Tilmann Hickel +2

The paper introduces a combined non‑equilibrium thermodynamic integration, Monte Carlo identity exchange, and molecular dynamics approach to compute binary alloy phase diagrams tha…