Lattice dynamics of MgSiO3 perovskite

Choudhury, Narayani ; Chaplot, S. L. ; Rao, K. R. ; Ghose, Subrata (1988) Lattice dynamics of MgSiO3 perovskite Pramana - Journal of Physics, 30 (5). pp. 423-428. ISSN 0304-4289

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A lattice dynamical study of the geophysically important mineral MgSiO3 in its orthorhombic perovskite phase, with space group Pnma (D2h16 ) has been carried out using a rigid ion model, with the potential consisting of Coulombic and short-ranged interactions. With the help of program DISPR, the ionic charges and radii were optimized using the equilibrium conditions. The resulting potential model is employed to predict the elastic constants and the phonon dispersion relations. The computed long wavelength optic modes are in good agreement with the corresponding experimental Raman and infrared active bands. The phonon density of states has been obtained and is used to evaluate the specific heat, the mean square displacements and thermal parameters of atoms.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Lattice Dynamics; MgSiO3 Perovskite; Density of States; Specific Heat; Thermal Parameters
ID Code:34756
Deposited On:11 May 2011 10:05
Last Modified:17 May 2016 17:38

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