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FP-APW + lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects

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Main Authors: A., Bouhemadou, R., Khenata, M., Kharoubi, Yarub K.A, Al Douri, T., Seddik, Ali H., Reshak
Format: Article
Language:English
Published: Elsevier B.V. 2009
Subjects:
III-P compounds
FP-APW + lo
Elastic moduli
Pressure effect
Materials engineering
Elastic properties
Zinc
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/6665
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spelling my.unimap-66652009-08-02T08:46:00Z FP-APW + lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects A., Bouhemadou R., Khenata M., Kharoubi Yarub K.A, Al Douri T., Seddik Ali H., Reshak III-P compounds FP-APW + lo Elastic moduli Pressure effect Materials engineering Elastic properties Zinc Link to publisher's homepage at http://www.elsevier.com/wps/find/homepage.cws_home The effect of high-pressures on the structural and elastic properties of XP zinc-blende compounds, with X = B, Al, Ga and In, has been investigated using the full-potential augmented plane wave plus local orbitals method within density functional theory. The bulk properties, including lattice constant, bulk modulus and its pressure derivative are obtained. The elastic constants and their pressure dependence are calculated using total energy variation with strain technique. We derived the bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio for ideal polycrystalline XP aggregates. We estimated the Debye temperature of XP compounds from the average sound velocity. Our results are in reasonable agreement with the available theoretical and experimental data. 2009-08-02T08:45:25Z 2009-08-02T08:45:25Z 2009-04 Article Computational Materials Science, vol.45 (2), 2009, pages 474-479 0927-0256 http://www.sciencedirect.com/science/journal/09270256 http://hdl.handle.net/123456789/6665 en Elsevier B.V.
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic III-P compounds
FP-APW + lo
Elastic moduli
Pressure effect
Materials engineering
Elastic properties
Zinc
spellingShingle III-P compounds
FP-APW + lo
Elastic moduli
Pressure effect
Materials engineering
Elastic properties
Zinc
A., Bouhemadou
R., Khenata
M., Kharoubi
Yarub K.A, Al Douri
T., Seddik
Ali H., Reshak
FP-APW + lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects
description Link to publisher's homepage at http://www.elsevier.com/wps/find/homepage.cws_home
format Article
author A., Bouhemadou
R., Khenata
M., Kharoubi
Yarub K.A, Al Douri
T., Seddik
Ali H., Reshak
author_facet A., Bouhemadou
R., Khenata
M., Kharoubi
Yarub K.A, Al Douri
T., Seddik
Ali H., Reshak
author_sort A., Bouhemadou
title FP-APW + lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects
title_short FP-APW + lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects
title_full FP-APW + lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects
title_fullStr FP-APW + lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects
title_full_unstemmed FP-APW + lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects
title_sort fp-apw + lo calculations of the elastic properties in zinc-blende iii-p compounds under pressure effects
publisher Elsevier B.V.
publishDate 2009
url http://dspace.unimap.edu.my/xmlui/handle/123456789/6665
_version_ 1643788574129127424
score 13.18916

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