Author

M. Poul

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Preprint Jul 2026

Computing binary alloy phase diagrams with explicit configurational and vibrational entropy

Phase stability in multicomponent solid solutions depends on configurational entropy beyond the ideal mixing limit, but capturing it together with vibrational entropy within the same atomistic framework remains challenging. Here, we extend non-equilibrium thermodynamic integration to composition-dependent transformatio...

Sarath Menon, M. Poul, T. Hickel et al. · 0 citations

Preprint Jul 2026

Data-Efficient Training of Linear ACE Potentials through Leverage-Guided Subset Selection of ASSYST Structure Pools

The construction of machine-learned interatomic potentials (MLIPs) is often limited by the cost of generating large density-functional-theory (DFT) training datasets. For systematically generated structure pools such as ASSYST, a central practical question is how many configurations must be labeled to achieve reliable...

Aynour Khosravi, M. Poul, J. Neugebauer et al. · 0 citations