[论文] Universal Thermodynamic Interatomic Potentials for Crystalline Materia...

论文概要

研究领域: ML
作者: Juno Nam, Bowen Deng, Xiaochen Du
发布时间: 2026-08-17
arXiv: 2508.08536

中文摘要

自由能支配固态相稳定性，但计算材料发现仍然主要依赖基态能量，因为自由能计算需要系综平均。我们引入热力学原子间势（TIP），将原子间势从其静态能量扩展到热力学一致的吉布斯自由能模型，热力学响应通过温度和压力的自动微分得到。我们使用通用势UMA实现TIP[UMA]，在从准谐波到分子动力学精度的自由能上训练它，并将其校准到更高分辨率的计算或实验。从单一评估中，它返回晶体的状态方程并定位竞争分支之间的相变，包括动态稳定相。微调将模型扩展到合金溶解度极限和混溶间隙。TIP使自由能像势能一样易于获取，为高通量发现打开了有限温度相稳定性的大门。

原文摘要

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 thermodynamically consistent Gibbs free energy model, with thermodynamic responses following from temperature and pressure by automatic differentiation. We implement TIP[UMA] using the universal potential UMA, train it on free energies from quasi-harmonic to molecular dynamics fidelity, and calibrate it to higher-resolution calculations or experiment. From a single evaluation, it returns the equation of state of a crystal and locates phase transitions among competing branche...

自动采集于 2026-08-18

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