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First principle calculation of elastic and thermodynamic properties of stishovite
2010
Chinese Physics B
Using ab initio plane-wave pseudo-potential density functional theory method, the elastic constants and band structures of stishovite were calculated. The calculated elastic constants under ambient conditions agree well with previous experimental and theoretical data. C 13 , C 33 , C 44 , and C 66 increase nearly linearly with pressure while C 11 and C 12 show irregularly changes with pressure over 20 GPa. The shear modulus (C 11 -C 12 )/2 was observed to decrease drastically between 40 GPa and
doi:10.1088/1674-1056/19/12/127103
fatcat:7klrfumdgjaqxdde2c7y57jsza