Journal
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Volume 62, Issue -, Pages 431-439Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S0108768106009384
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A new approach based on the bond-valence matching relation is developed to predict the detailed structural evolution of GdFeO3-type perovskites at high pressure from knowledge of the room-pressure structure and the high-pressure unit-cell parameters alone. The evolution of perovskite structures estimated in this way is in good agreement with the structure refinements available from high-pressure single-crystal diffraction measurements of a number of perovskites. The method is then extended to predict the structure of MgSiO3 perovskite at pressures for which no single-crystal structural data are available and the results are compared to ab initio quantum calculations of MgSi3 perovskite up to 120 GPa.
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