Equation of State, Structure, and Transport Properties of Iron Hydride Melts at Planetary Interior Conditions dataset

Datasets from https://doi.org/10.1029/2024JE008525 "Equation of State, Structure, and Transport Properties of Iron Hydride Melts at Planetary Interior Conditions" Emma R. Stoutenburg1, Razvan Caracas2, Natalia V. Solomatova3, and Andrew J. Campbell1 1Department of the Geophysical Sciences, University of Chicago, Chicago, IL, USA, 2 Université Paris Cité, Institut de Physique du Globe de Paris, CNRS, 1 rue Jussieu, Paris, France, 3CNRS, Ecole Normale Supérieure de Lyon, Laboratoire de Géologie de Lyon LGLTPE UMR5276, Centre Blaise Pascal, Lyon, France --- Please make sure you download data from the 30 October, 2024 version. --- ds01.xlsx Contains pressure, density, volume, and temperature of the main dataset discussed in the paper (10 and 100 GPa). Also included are the diffusivities of iron and hydrogen in units of m2/s, viscosity in units of Pa⋅s, average Fe-Fe and Fe-H coordination numbers and bond lengths, as well as the molecular hydrogen abundance and the average number of Fe in H1, H2, and H3 clusters. Nominal pressures, Pnom are provided as these data were generalized within the text; their actual pressure, Pavg, are provided as well. (v1 vs v2: viscosity columns ([visc_Pas, visc_std] were updated, as a typo was discovered in the calculation of viscosity and it was a factor of 1/3 too small; May 2024: added molecular hydrogen data; October 2024, viscosity updated to include a neglected factor of 1/2). ds02.xlsx Contains all the data used in fitting the equation of state (v1-2 vs May 2024: P<10 GPa added to equation of state fit). The first sheet includes the molar volume, temperature, pressure (P), the magnetism corrected pressure (P_magcor115), and the residuals from the equation of state fits (both Birch Murnaghan and Vinet). The second sheet includes the comparison of spin polarized and non-spin polarized pressure in the iron hydrides at ~1 GPa. The third sheet includes the comparison of spin polarized and non-spin polarized pressure in pure iron. FeH-EOS_XfromrhoPT.py added in Oct 2024 update, a simple python function that estimates the hydrogen content of an Fe-H melt with a given density, pressure, and temperature数据集来自 https://doi.org/10.1029/2024JE008525 "行星内部条件下氢化铁熔体的状态方程、结构与输运性质" Emma R. Stoutenburg¹, Razvan Caracas², Natalia V. Solomatova³, 及 Andrew J. Campbell¹ ¹芝加哥大学地球物理科学系，美国伊利诺伊州芝加哥；²巴黎西岱大学，巴黎地球物理研究所，法国国家科学研究中心，巴黎朱西厄路1号，法国巴黎；³法国国家科学研究中心，里昂高等师范学院，里昂地质实验室LGLTPE UMR5276，布莱斯·帕斯卡中心，法国里昂 --- 请务必下载2024年10月30日版本的数据。 --- ds01.xlsx 收录论文中核心数据集（覆盖10 GPa与100 GPa压力范围）的压力、密度、体积及温度数据。此外还包含铁与氢的扩散系数（单位：m²/s）、粘度（单位：Pa·s）、Fe-Fe与Fe-H的平均配位数及键长，以及分子氢丰度与H1、H2、H3团簇中平均Fe原子数目。由于文本中对数据进行了泛化处理，故提供名义压力P_nom，同时一并给出实际平均压力P_avg。（v1与v2版本对比：修正了粘度计算中的笔误，原计算结果偏小1/3倍，故更新了[visc_Pas, visc_std]粘度列；2024年5月：新增分子氢相关数据；2024年10月：更新粘度计算，补充了此前遗漏的1/2因子） ds02.xlsx 收录所有用于状态方程拟合的数据集（v1-2与2024年5月版本对比：新增<10 GPa压力范围的数据用于状态方程拟合）。第一个工作表包含摩尔体积、温度、压力P、磁校正压力P_magcor115，以及伯奇-默纳汉（Birch Murnaghan）与维内特（Vinet）两种形式的状态方程拟合残差。第二个工作表包含约1 GPa压力下氢化铁中自旋极化与非自旋极化压力的对比数据。第三个工作表包含纯铁中自旋极化与非自旋极化压力的对比数据。 FeH-EOS_XfromrhoPT.py 2024年10月更新新增的简易Python函数，可基于给定的密度、压力与温度估算Fe-H熔体的氢含量。