基于矩张量势的FLiBe热物理性质研究
Thermophysical properties of FLiBe using moment tensor potentials
摘要：
氟化物盐是下一代核反应堆中有应用前景的材料，其在不同条件下的热物理性质是人们感兴趣的。这些盐的性质的实验测量通常是困难的，并且在某些情况下，由于高温、杂质控制和腐蚀性的挑战而不可行。因此，需要准确的理论方法来预测氟盐的性质。在这项工作中，我们使用矩张量势（MTP）近似的势能面的共晶FLiBe（0.66 LiF 0.33 BeF 2）的从头计算（DFT D3）方法预测。然后，我们使用开发的潜力和分子动力学获得几个热物理性质的FLiBe，包括径向分布函数，密度，自扩散系数，热膨胀，比热容，体积模量，粘度和热导率。我们的结果表明，MTP势近似的势能面准确和整体的方法产生非常好的协议与实验值。通过DFT计算生成的不到600个配置可以获得收敛拟合，这些数据可以在当今典型处理器上仅1200个核心小时内生成。MTP势比许多机器学习势快，并且比广泛使用的经验熔盐势（例如Tosi Fumi）慢大约一个数量级。
英文摘要：
Fluoride salts are prospective materials for applications in some next generation nuclear reactors and their thermophysical properties at various conditions are of interest. Experimental measurement of the properties of these salts is often difficult and, in some cases, unfeasible due to challenges from high temperatures, impurity control, and corrosivity. Therefore, accurate theoretical methods are needed for fluoride salt property prediction. In this work, we used moment tensor potentials (MTP) to approximate the potential energy surface of eutectic FLiBe (0.66 LiF 0.33 BeF2) predicted by the ab initio (DFT D3) method. We then used the developed potential and molecular dynamics to obtain several thermophysical properties of FLiBe, including radial distribution functions, density, self-diffusion coefficients, thermal expansion, specific heat capacity, bulk modulus, viscosity, and thermal conductivity. Our results show that the MTP potential approximates the potential energy surface accurately and the overall approach yields very good agreement with experimental values. The converged fitting can be obtained with less than 600 configurations generated from DFT calculations, which data can be generated in just 1200 core hours on today's typical processors. The MTP potential is faster than many machine learning potentials and about one order of magnitude slower than widely used empirical molten salt potentials such as Tosi Fumi.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
