Ab initio study of MgSiO3 low-clinoenstatite at high pressure

We investigated the athermal high-pressure behavior of the structural prope rties of MgSiO3 low clinoenstatite using the plane wave pseudopotential met hod within the local density approximation. The experimental zero pressure structure and pressure variations of the lattice parameters were reasonably well reproduced. The calculated atomic positions vary slightly and monoton ically with pressure. Our results showed that MgO6 octahedra are three time s more compressible than SiO4 tetrahedra, consistent with the general obser vation that the SiO4 tetrahedra are nearly incompressible in silicates. Mg2 O6 octahedra (the larger of two Mg sites) remain most distorted over the pr essure regime studied while MglO(6) octahedra and both types of SiO4 tetrah edra show similar level of distortions. The tetrahedral chain angles were s hown to slightly vary with pressure indicating that the structure under com pression always remains highly distorted away from the ideal close-packing of O atoms.