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Study of structural and thermal properties of SiO2 and MgO in the Diatomite

Auteurs : BOUBENDIRA Khaled, LABIOD Kotbia, BENAYACHE Sihem, OUADJA FAYCEL, Meradi Hazem
Année : 2016
Domaine : Sciences et génie des matériaux
Type : Communication
Conférence: 3rd International Conference on Computational and Experimental Science and Engineering
Résumé en PDF : (résumé en pdf)
Fulltext en PDF : (.pdf)
Mots clés : diatomite, Thermal Properties, DFT1

Résumé :

In this work we determine the structural and thermal properties of SiO2 and MgO in the diatomiteusing the plane wave method and linearized augmented (LAPW) in the functional theory of density(DFT).The potential for exchange and correlation is calculated by the generalized gradient approximation(GGA).Regarding thermal properties, we calculated the free enthalpy G, S entropy, specific heat C, thermalconductivity λ ..... etc of SiO2 and MgO component. The temperatures used in this work are 1400,1450 and 1500 respectively;The results are in good agreement with some experimental data.