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http://archives.univ-biskra.dz/handle/123456789/7267Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Said Lakel | - |
| dc.contributor.author | FatimaElhamra | - |
| dc.contributor.author | K.Almi | - |
| dc.contributor.author | H.Meradji | - |
| dc.date.accessioned | 2016-02-27T14:55:16Z | - |
| dc.date.available | 2016-02-27T14:55:16Z | - |
| dc.date.issued | 2016-02-27 | - |
| dc.identifier.uri | http://archives.univ-biskra.dz/handle/123456789/7267 | - |
| dc.description.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 | en_US |
| dc.language.iso | en | en_US |
| dc.subject | Keywords: Zn1 xBexO DFT DFPT Lattice dynamics Thermodynamic properties Debyetemperature Heat capacity | en_US |
| dc.title | Density functionalperturbationtheorycalculations of vibrationalandthermodynamicproperties of Zn1 xBexO alloys | en_US |
| dc.type | Article | en_US |
| Appears in Collections: | Publications Internationales | |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| 12 B-I.pdf | 1,84 MB | Adobe PDF | View/Open |
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