Ab initio study of MgSiO3 low-clinoenstatite at high pressure

Document Type


Publication Date



We investigated the athermal high-pressure behavior of the structural properties of MgSiO low clinoenstatite using the plane wave pseudopotential method 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 monotonically with pressure. Our results showed that MgO octahedra are three times more compressible than SiO tetrahedra, consistent with the general observation that the SiO tetrahedra are nearly incompressible in silicates. Mg2O octahedra (the larger of two Mg sites) remain most distorted over the pressure regime studied while Mg1O octahedra and both types of SiO tetrahedra show similar level of distortions. The tetrahedral chain angles were shown to slightly vary with pressure indicating that the structure under compression always remains highly distorted away from the ideal close-packing of O atoms. 3 6 4 4 6 6 4

Publication Source (Journal or Book title)

American Mineralogist

First Page


Last Page


This document is currently not available here.