Ion migration in MgSiO3-perovskite and olivine by molecular dynamics calculations

We applied molecular dynamics (MD) simulations to finding likely paths of atomic migration of the Mg ion in forsterite (Mg₂SiO₄) and the oxygen ion in MgSiO₃-perovskite to better understand atomic diffusion in minerals. Our simulations show that there exist two routes of Mg migration in the forsterite structure, that is, paths between the M1 and M2 sites and between the M1 and M1 sites. In the MgSiO₃-perovskite structure, some oxygen ions migrate to the next sites all together through the O1 vacant site showing co-operative movements. The O ions are relatively mobile mainly along the b axis in the perovskite structure. Meta-stable sites are often present between a stable site and another stable site on atomic migration. In spite of many assumptions, our MD simulations may show likely paths of atomic migration in crystal.