Density Functional Theory Calculations of Rare Earth Systems (NERC Grant NE/M01147X/1)

This data set contains example input and output files from density functional theory calculations of rare earth systems, using the Vienna Ab initio Simulation Package (VASP), The data set it split into two parts. The first data set contains the input and output files of molecular dynamics simulations of MCl3 in solution, where (M = Nd, Gd and Er) at ambient conditions, which was modelled at 341 K using the optB88 exchange-correlation functional. The calculations were run in order to investigate speciation in rare earth chloride solutions, including trends across the row, using a light (Nd), medium (Gd) and heavy (Er) rare earth. These particular calculations were used to validate classical interatomic potentials that were used to perform more complex simulation on larger systems and longer timescales. Only the first 2 ps of the trajectories are deposited here, since the complete trajectories are large. The second data set contains example input and output files for lattice dynamics calculations of the thermodynamics properties (heat capacity and entropy) of Nd-monazite and Nd-xenotime at ambient conditions up to 1200 K. In addition, it includes scripts for processing and plots of final results. These are useful for thermodynamical modelling of rare earth systems. Only the input and output files for Nd are deposited here, since the files are large and input files for Gd and Er are identical, save for the change in element.本数据集包含采用维也纳从头算模拟包（Vienna Ab initio Simulation Package, VASP）开展稀土体系密度泛函理论（density functional theory）计算的示例输入与输出文件。数据集划分为两个部分：第一部分数据集包含常温条件下溶液中MCl₃（M为钕（Nd）、钆（Gd）与铒（Er））的分子动力学模拟输入与输出文件，该系列模拟采用optB88交换关联泛函，在341 K下进行建模；本次计算旨在探究稀土氯化物溶液中的物种形态分布规律，涵盖轻稀土钕（Nd）、中稀土钆（Gd）与重稀土铒（Er）的同族变化趋势，此类特定计算用于验证经典原子间势，该势函数被用于对更大体系及更长时间尺度开展更复杂的模拟，鉴于完整轨迹文件体积较大，本数据集仅存储前2皮秒的轨迹数据。第二部分数据集包含常温至1200 K条件下，钕磷铈矿（Nd-monazite）与钕磷钇矿（Nd-xenotime）的热力学性质（热容与熵）晶格动力学计算的示例输入与输出文件，此外，数据集还包含用于处理最终结果及绘制结果图的脚本，可用于稀土体系的热力学建模；鉴于文件体积较大，且钆（Gd）与铒（Er）的输入文件仅需替换对应元素即可与钕（Nd）的输入文件完全一致，因此本数据集仅存储钕（Nd）的输入与输出文件。