晶体材料的通用热力学原子间势
Universal Thermodynamic Interatomic Potentials for Crystalline Materials
- Massachusetts Institute of Technology（麻省理工学院）
- Meta
机构由 AI 辅助整理，请以论文原文为准。
中文总结 AI 辅助
该研究提出热力学原子间势（TIP），将原子间势扩展为热力学一致的吉布斯自由能模型，实现自由能的高效计算，为高通量探索有限温度下晶体材料的相稳定性提供了新方法。
中文摘要 AI 辅助
自由能决定固态相稳定性，但计算材料发现仍很大程度依赖基态能量，因为自由能计算需要系综平均。我们提出热力学原子间势（TIP），它将原子间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由温度和压力推导得出。我们使用通用势UMA实现TIP[UMA]，在从准谐近似到分子动力学精度的自由能上训练，并校准至高分辨率计算或实验数据。单次评估即可返回晶体的物态方程，并定位竞争分支间的相变，包括动态稳定相。微调可将模型扩展至合金溶解度极限与混溶间隙。TIP使自由能和势能一样易于获取，为高通量发现打开了有限温度相稳定性的大门。
英文摘要
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 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.
