用于氢化镁的热化与混合平均场ADP势
Thermalized and mixed meanfield ADP potentials for magnesium hydrides
AI总结：
本研究在非平衡统计力学框架下开发平均场近似与数值求积方案，构建适用于有限温度和任意原子摩尔分数的氢化镁TADP势，经多维度测试验证其预测局域平衡性质的准确性与MD直接计算结果高度一致。
摘要：
我们在非平衡统计力学框架下，开发了平均场近似与数值求积方案，用于评估有限温度（热化）和任意原子摩尔分数（混合）下镁及氢化镁的角依赖原子间势（Angular-Dependent interatomic Potentials, ADPs），并推导了局域平衡关系。我们通过自由熵、热容、热膨胀、摩尔体积、状态方程和弹性常数等选定数值测试，对所得热化/混合ADP（TADPs）的准确性和保真度进行了数值验证与实验验证。结果表明，TADPs预测的局域平衡性质与通过分子动力学（Molecular Dynamics, MD）直接从ADP计算得到的结果高度吻合。
英文摘要：
We develop meanfield approximation and numerical quadrature schemes for the evaluation of Angular-Dependent interatomic Potentials (ADPs) for magnesium and magnesium hydrides at finite temperature (thermalization) and arbitrary atomic molar fractions (mixing) within a non-equilibrium statistical mechanical framework and derive local equilibrium relations. We numerically verify and experimentally validate the accuracy and fidelity of the resulting thermalized/mixed ADPs (TADPs) by means of selected numerical tests including free entropy, heat capacity, thermal expansion, molar volumes, equation of state and elastic constants. We show that the local equilibrium properties predicted by TADPs agree closely with those computed directly from ADP by means of Molecular Dynamics (MD).
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