Author

Xiaochen Du

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Preprint Aug 2026

Universal Thermodynamic Interatomic Potentials for Crystalline Materials

Free energies govern solid-state phase stability, yet computational materials discovery still relies largely on ground-state energies because free energy calculations require ensemble averages. We introduce the thermodynamic interatomic potential (TIP), which extends an interatomic potential from its static energy to a...

Juno Nam, Bo-Wen Deng, Xiaochen Du et al. · 0 citations

Jul 2026

Predicting Surface Atomic Structures on Doped Perovskite Oxides Using Grand Canonical Monte Carlo: Model System of La0.6Sr0.4FeO3–δ

Surface properties of metal oxides are determined by their atomic structures, which can be exceedingly complex, including different surface terminations, chemistries and phase precipitates. First-principles studies have advanced our understanding of oxide surface reconstructions, but often face challenges due to the...

M. Liu, Hao Tang, Jing Yang et al. · Chemistry of Materials · 0 citations