Computer simulation of high-temperature, forsterite-melt partitioning

We report the first atomistic computer simulations of the partitioning of divalent cations between forsterite (Mg2SiO4) and coexisting MgSiO3 melt at similar to 1600 degrees C and atmospheric pressure. Our results, using new Monte Carlo techniques, are compared with new experimental determinations of forsterite-melt partitioning for the same elements (Ca, Mn, Ni, Co, Cu, Zn, Sr, Cd, Ba) in the same system under identical conditions. Over seven orders-of-magnitude variation in the Nernst partition coefficient (D), experiment and simulation agree typically within a factor of 2 and at worst to within a factor of 4.2 (D-Sr). Our simulation techniques therefore herald a novel means of determining crystal-melt partitioning that may be especially valuable under extreme conditions of pressure and temperature not readily amenable to experimentation.