Ab initio simulations reveal chlorine constraints on incomplete late-stage core formation

Table S1 presents the raw pressure–volume–temperature data obtained from AIMD simulations of the metallic and silicate melts. Table S2 contains the effective local fitting parameters of the third-order Birch–Murnaghan finite-strain equation of state for the metallic and silicate systems at 10–135 GPa and 3000–5000 K. Tables S3 and S4 present the simulation conditions and calculated diffusion coefficients, respectively, for the two-phase coexistence simulations. Table S5 summarizes the simulation conditions, system densities and volumes, Gibbs free-energy changes, and calculated metal–silicate partition coefficients of Cl. Table S6 provides the raw data from the thermodynamic-integration calculations. Table S7 compiles the Cl partitioning dataset obtained from the present ab initio simulations and previous experimental and computational studies. Table S8 presents the dataset used to parameterize log10DCl as a function of pressure, temperature, and the O and Si contents of the liquid metal. Table S9 reports the average Bader charges of Cl in silicate, pure Fe, Fe–O, and Fe–Si liquids. Table S10 presents the profile-search results for the late-stage metal–silicate re-equilibration trajectory constrained jointly by Ni, Co, W, and Cl.