title: Comparative ab initio study of lattice dynamics and thermodynamics of Fe2SiO4- and Mg2SiO4-spinels.
abstract: Lattice dynamics and thermodynamic properties of antiferromagnetic Fe(2)SiO(4)-spinel have been studied using density functional theory. Phonon dispersions are obtained for several hydrostatic pressures up to 20 GPa. They are used to calculate thermodynamic properties within the quasiharmonic approximation. Comparison with ab initio results obtained for Mg(2)SiO(4)-spinel is made in order to study the effect of the cation exchange on the dynamic and thermodynamic properties of (Mg, Fe)(2)SiO(4)-spinel. The obtained results have been compared with the available experimental data.
authors.affiliation: Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, PL-31342 Kraków, Poland.
authors.forename: Mariana
authors.initials: M
authors.lastname: Derzsi
authors.forename: Przemysław
authors.initials: P
authors.lastname: Piekarz
authors.forename: Kamil
authors.initials: K
authors.lastname: Tokár
authors.forename: Paweł T
authors.initials: PT
authors.lastname: Jochym
authors.forename: Jan
authors.initials: J
authors.lastname: Łażewski
authors.forename: Małgorzata
authors.initials: M
authors.lastname: Sternik
authors.forename: Krzysztof
authors.initials: K
authors.lastname: Parlinski
mesh_terms: D003460:Crystallization / Q000379:methods; D005296:Ferrous Compounds / Q000737:chemistry*; D018625:Microscopy, Atomic Force / Q000379:methods; D056004:Molecular Dynamics Simulation; D011312:Pressure; D017640:Silicates / Q000737:chemistry*; D017655:Silicon Compounds / Q000737:chemistry*; D013816:Thermodynamics; D014732:Vibration
chemical_list: D005296:Ferrous Compounds; D017640:Silicates; D017655:Silicon Compounds; C503823:forsterite