Computer simulation of high-temperature, forsterite-melt partitioning

We report the first atomistic computer simulations of the partitioning of d ivalent 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 o f forsterite-melt partitioning for the same elements (Ca, Mn, Ni, Co, Cu, Z n, Sr, Cd, Ba) in the same system under identical conditions. Over seven or ders-of-magnitude variation in the Nernst partition coefficient (D), experi ment and simulation agree typically within a factor of 2 and at worst to wi thin a factor of 4.2 (D-Sr). Our simulation techniques therefore herald a n ovel means of determining crystal-melt partitioning that may be especially valuable under extreme conditions of pressure and temperature not readily a menable to experimentation.