让晶体材料的自由能计算像势能一样简单，实现高温相变快速预测。
Universal Thermodynamic Interatomic Potentials for Crystalline Materials
- 用自动微分构建温度压强依赖的吉布斯自由能模型
- 单次计算可得晶格方程与相变点，含动态稳定相
- 适合高通量材料发现，尤其关注高温/合金相图
自由能决定固态相稳定性，但材料计算仍主要依赖基态能量，因自由能需系综平均。本文提出热力学原子间势（TIP），将原子势从静态能量扩展为热力学一致的吉布斯自由能模型，其热力学响应可通过自动微分随温度和压强变化。我们基于通用势 UMA 实现 TIP[UMA]，在准谐至分子动力学精度的自由能数据上训练，并校准至更高精度计算或实验。单次评估即可输出晶体的物态方程并定位多种竞争分支间的相变，包括动态稳定相。微调后可扩展至合金溶解度极限与混溶间隙。TIP 使自由能如势能般易用，推动有限温相稳定性进入高通量发现时代。
原文摘要 · Abstract (English)
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 branches, including dynamically stabilized phases. Fine-tuning extends the model to alloy solubility limits and miscibility gaps. TIP makes the free energy as accessible as the potential energy, opening finite-temperature phase stability to high-throughput discovery.
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