氪的相图与新型塑性计算
Calculations of the Krypton Phase Diagram and Novel Plasticity
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中文总结 AI 辅助
该研究采用多种方法构建氪的相图，发现其体心立方相含高迁移率的“贪心蛇”缺陷，重新解读了熔体曲线异常，还对比了两体势与MACE模型的适用性。
中文摘要 AI 辅助
采用Tadah!两体势构建的氪（Kr）相图，包含面心立方（fcc）、六方最密堆积（hcp）和体心立方（bcc）三个区域。构建过程结合了多种方法：熔体线采用固液直接共存法，bcc-fcc线采用吉布斯-亥姆霍兹积分与克拉佩龙斜率法，液-气线采用 slab 共存法，晶体采用静态零温弛豫法，低温fcc-hcp窗口采用准谐近似法。bcc相含高迁移率的“贪心蛇”缺陷，这提示需重新解读熔体曲线数据：观测到的异常可能源于散斑法检测到bcc-fcc边界而非熔体曲线。尽管两体势存在局限性，与基础MACE模型的对比显示，若训练不当，更灵活的机器学习模型未必能提升性能。
英文摘要
The phase diagram for Kr, as represented by the Tadah! two-body potential is shown to have face-centred cubic (fcc), hexahonal close packed (hcp), and body centred cubic (bcc) regions. It has been assembled by combining several methods: direct liquid--solid coexistence for the melt lines, Gibbs--Helmholtz integration and Clapeyron slopes for the bcc--fcc line, slab coexistence for the liquid--gas line, static zero-temperature relaxations for the crystals, and the quasiharmonic approximation for the low-temperature fcc--hcp windows. The bcc phase contains highly mobile ``greedy snake" defects, which suggests a reinterpretation of the melt-curve data: the anomaly observed may be due to the speckle method detecting the bcc-fcc boundary, not the melt curve. While pair potentials have limitations, comparison with a foundation MACE model shows that a more flexible machine-learned model does not necessarily improve matters if inappropriately trained.
