S Zh Karazhanov et al 2009 J. Phys.: Condens. Matter 21 485801 doi:10.1088/0953-8984/21/48/485801
S Zh Karazhanov1,2,3,5, P Ravindran1, P Vajeeston1, A G Ulyashin2,6, H Fjellvåg1 and B G Svensson4
Show affiliationsUsing density functional total energy calculations the structural phase stability and pressure-induced structural transition in different polymorphs of ZnSiO3 and Zn2SiO4 have been studied. Among the considered monoclinic phase with space groups (P 21/c) and (C 2/c), rhombohedral
and orthorhombic (Pbca) modifications the monoclinic phase (P 21/c) of ZnSiO3 is found to be the most stable one. At high pressure monoclinic ZnSiO3 (C 2/c) can co-exist with orthorhombic (Pbca) modification. Differences in equilibrium volume and total energy of these two polymorphs are very small, which indicates that it is relatively easier to transform between these two phases by temperature, pressure or chemical composition. It can also explain the experimentally established result of metastability of the orthorhombic phase under all conditions. The following sequence of pressure-induced structural phase transitions is found for ZnSiO3 polymorphs: monoclinic
monoclinic
rhombohedral
. Among the rhombohedral (
), tetragonal
, orthorhombic (Pbca), orthorhombic (Imma), cubic
and orthorhombic (Pbnm) modifications of Zn2SiO4, the rhombohedral phase is found to be the ground state. For this chemical composition of zinc silicate the following sequence of structural phase transitions is found: rhombohedral
tetragonal
orthorhombic
orthorhombic (Imma)
cubic
orthorhombic (Pbnm). Based on the analogy of crystal structures of magnesium and zinc silicates and using the lattice and positional parameters of Mg2SiO4 as input, structural properties of spinel Zn2SiO4 have also been studied.
62.50.-p High-pressure effects in solids and liquids
61.50.Ks Crystallographic aspects of phase transformations; pressure effects
71.20.Ps Other inorganic compounds
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 48 (2 December 2009)
Received 8 September 2009, in final form 19 October 2009
Published 6 November 2009
S Zh Karazhanov et al 2009 J. Phys.: Condens. Matter 21 485801
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