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http://archives.univ-biskra.dz/handle/123456789/7267| Title: | Density functionalperturbationtheorycalculations of vibrationalandthermodynamicproperties of Zn1 xBexO alloys |
| Authors: | Said Lakel FatimaElhamra K.Almi H.Meradji |
| Keywords: | Keywords: Zn1 xBexO DFT DFPT Lattice dynamics Thermodynamic properties Debyetemperature Heat capacity |
| Issue Date: | 27-Feb-2016 |
| Abstract: | The elastic,phononandthermodynamicpropertiesofZn1 xBexO alloyareinvestigatedby performingdensityfunctionaltheory(DFT)anddensityfunctionalperturbationtheory (DFPT)calculations.ThecalculatedlatticeparametersdecreaseswiththeincreaseofBe content thatisingoodagreementwiththeavailabletheoreticalandexperimentaldata. The effectofBecompositiononelasticconstantswasinvestigatedforZn1 xBexO alloys. Phonon dispersioncurvesshowthatZn1 xBexO aredynamicallystable.Thermodynamic properties, includingHelmholtzfreeenergy,enthalpy,entropyandheatcapacity,were evaluatedunderquasi-harmonicapproximationusingthecalculatedphonondensityof states. Finally,theresultsshowthatZn1 xBexO alloyswithlowerBecontentaremore thermodynamicallystable.Theagreementbetweenthepresentresultsandtheknown data thatareavailableonlyforZnOandBeOisgenerallysatisfactory |
| URI: | http://archives.univ-biskra.dz/handle/123456789/7267 |
| Appears in Collections: | Publications Internationales |
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|---|---|---|---|---|
| 12 B-I.pdf | 1,84 MB | Adobe PDF | View/Open |
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