The dataset for first-principles study on the sulfur partitioning between metal and silicate at high pressure and temperature

The datasets for calculating sulfur partitioning between liquid iron and molten silicate obtained by first-principles calculations. The .xlsx file contains the following three tables. Table 1: Compositions and partition properties calculated for different melt compositions under different pressure and temperature (P,T) conditions. First and second columns represent the compositions of molten silicate and liquid iron, ΔG the reaction Gibbs free energy, X^sil_FeO, X^iron_Fe, and X^iron_O the mole fractions of FeO in molten silicate, and Fe and O in liquid iron, ΔIW the oxygen fugacity for an iron-wüstite redox buffer, and logDs the partition coefficient of S, respectively. The uncertainty in ∆G is less than 0.5 eV in the largest estimation. Table 2: Summary of calculated thermodynamic parameters at various P,T. ΔP represents the difference between the target and calculated pressures, F_ref Helmholtz free energy of the reference system, ΔF values obtained by thermodynamic integration, F_DFT Helmholtz free energy of the DFT system. Table 3: Compositions and partition properties calculated for twice larger MD cells. We calculate the logDs by converting it from the ΔG to the reaction chemical potential. v2 Update: Minor updates to Tables 1 and 2.本数据集包含通过第一性原理计算得到的液态铁与熔融硅酸盐间硫分配行为的相关计算数据。 该.xlsx文件包含以下三张数据表。 表1：不同压强与温度（P,T）条件下，针对不同熔体成分计算得到的成分与分配特性。第一、第二列分别代表熔融硅酸盐与液态铁的成分，ΔG为反应吉布斯自由能，X^sil_FeO、X^iron_Fe和X^iron_O分别为熔融硅酸盐中FeO、液态铁中Fe与O的摩尔分数，ΔIW为铁-方铁矿氧化还原缓冲剂对应的氧逸度，logDs则为硫的分配系数。本次计算中，ΔG的最大估算不确定度小于0.5 eV。 表2：不同P,T条件下计算得到的热力学参数汇总。ΔP为目标压强与计算压强的差值，F_ref为参考体系的亥姆霍兹自由能，ΔF为通过热力学积分得到的数值，F_DFT为密度泛函理论（DFT）体系的亥姆霍兹自由能。 表3：针对尺寸翻倍的分子动力学（MD）胞体计算得到的成分与分配特性。本次通过将ΔG转换为反应化学势的方式计算得到logDs。 v2版本更新：对表1与表2进行了小幅更新。