FIRST-PRINCIPLES STUDY OF THE STRUCTURAL AND THERODYNAMIC PROPERTIES OF THE COMPLEXES K2PtCl6- STRUCTURE HYDRIDES Ca2OsH6

dc.contributor.author	BOUDRIFA, O
dc.contributor.author	BOUHEMADOU, A
dc.date.accessioned	2022-05-30T10:06:09Z
dc.date.available	2022-05-30T10:06:09Z
dc.date.issued	2016-10-31
dc.identifier.uri	http://depot.umc.edu.dz/handle/123456789/12466
dc.description.abstract	We report the results of an ab initio study of the structural and thermodynamic properties of the Ca2OsH6 compounds using the pseudopotential plane-wave method within the framework of the density functional theory with the GGA-PBEsol. The calculated equilibrium structural parameters are in good agreement with the available experimental data ones when the latter are available. We have investigated the thermodynamic properties of the Ca2OsH6 system in the temperature range from 0 to 1000 K and the pressure range from 0 to 12 GPa using the quasi-harmonic Debye model as implemented in the Gibbs program. We have successfully obtained the temperature and pressure dependence of the lattice constant, bulk modulus, thermal expansion, the constant volume heat capacity and constant pressure heat capacity as these are essential for crystal growth
dc.language.iso	en
dc.publisher	Université Frères Mentouri - Constantine 1
dc.subject	Structural
dc.subject	Ab Initio Cal culat ions
dc.subject	Ternary Hydrides
dc.subject	Mechanical Properties
dc.subject	Bulk Modulus and Thermal effect
dc.title	FIRST-PRINCIPLES STUDY OF THE STRUCTURAL AND THERODYNAMIC PROPERTIES OF THE COMPLEXES K2PtCl6- STRUCTURE HYDRIDES Ca2OsH6
dc.type	Article