Modeling the structure, properties, and point defects of forsterite in the ionic-covalent approximation

Abstract

and M2 of Ci () and Cs (m) symmetry, respectively. The M1 and M2 Mg octahedra are linked in zigzag chains, which alternate with similar chains of M3 and M4 octahedral voids. Silicon occupies 1/8 of the cat� ion tetrahedral sites. Every other chain of filled octa� hedra is linked with S1 Si–O tetrahedra and are sepa� rated by S2 and S3 voids. The computer simulation of the crystal structures, properties, and defects of minerals provides insight into their kinetic properties, including phase transi� tions and diffusion processes, and makes it possible to conduct comparative analysis of the distribution of minor elements between equilibrium phases, which has important implications in the study of differentia� tion processes in the Earth. Finally, this enables one to predict physical and thermodynamic properties of crystals under typical mantle temperatures and pres�