First-principles study of structural, electronic and elastic properties of Nb4AlC3
Autor(a) principal: | |
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Data de Publicação: | 2010 |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Brazilian Journal of Physics |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332010000100009 |
Resumo: | Using First-principles calculations, we have studied the structural, electronic and elastic properties of Nb4AlC3, a new compound belonging to the MAX phases. Geometrical optimization of the unit cell is in good agreement with the experimental data. The effect of high pressures, up to 20 GPa, on the lattice constants shows that the contractions are higher along the c-axis than along the a-axis. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. The band structure shows that this compound is electrical conductor. The analysis of the site and momentum projected densities shows that bonding is due to Nb d-C p and Nb d-Al p hybridizations. The Nb d-C p bond is lower in energy and stiffer than Nb d-Al p bond. The elastic constants are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline Nb4AlC3 aggregate. We estimated the Debye temperature of Nb4AlC3 from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Nb4AlC3 compound, and it still awaits experimental confirmation. |
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First-principles study of structural, electronic and elastic properties of Nb4AlC3MAX phasesAb initioStructural propertiesElectronic propertiesElastic propertiesPressure effectUsing First-principles calculations, we have studied the structural, electronic and elastic properties of Nb4AlC3, a new compound belonging to the MAX phases. Geometrical optimization of the unit cell is in good agreement with the experimental data. The effect of high pressures, up to 20 GPa, on the lattice constants shows that the contractions are higher along the c-axis than along the a-axis. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. The band structure shows that this compound is electrical conductor. The analysis of the site and momentum projected densities shows that bonding is due to Nb d-C p and Nb d-Al p hybridizations. The Nb d-C p bond is lower in energy and stiffer than Nb d-Al p bond. The elastic constants are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline Nb4AlC3 aggregate. We estimated the Debye temperature of Nb4AlC3 from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Nb4AlC3 compound, and it still awaits experimental confirmation.Sociedade Brasileira de Física2010-03-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332010000100009Brazilian Journal of Physics v.40 n.1 2010reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332010000100009info:eu-repo/semantics/openAccessBouhemadou,A.eng2010-04-22T00:00:00Zoai:scielo:S0103-97332010000100009Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:2010-04-22T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false |
dc.title.none.fl_str_mv |
First-principles study of structural, electronic and elastic properties of Nb4AlC3 |
title |
First-principles study of structural, electronic and elastic properties of Nb4AlC3 |
spellingShingle |
First-principles study of structural, electronic and elastic properties of Nb4AlC3 Bouhemadou,A. MAX phases Ab initio Structural properties Electronic properties Elastic properties Pressure effect |
title_short |
First-principles study of structural, electronic and elastic properties of Nb4AlC3 |
title_full |
First-principles study of structural, electronic and elastic properties of Nb4AlC3 |
title_fullStr |
First-principles study of structural, electronic and elastic properties of Nb4AlC3 |
title_full_unstemmed |
First-principles study of structural, electronic and elastic properties of Nb4AlC3 |
title_sort |
First-principles study of structural, electronic and elastic properties of Nb4AlC3 |
author |
Bouhemadou,A. |
author_facet |
Bouhemadou,A. |
author_role |
author |
dc.contributor.author.fl_str_mv |
Bouhemadou,A. |
dc.subject.por.fl_str_mv |
MAX phases Ab initio Structural properties Electronic properties Elastic properties Pressure effect |
topic |
MAX phases Ab initio Structural properties Electronic properties Elastic properties Pressure effect |
description |
Using First-principles calculations, we have studied the structural, electronic and elastic properties of Nb4AlC3, a new compound belonging to the MAX phases. Geometrical optimization of the unit cell is in good agreement with the experimental data. The effect of high pressures, up to 20 GPa, on the lattice constants shows that the contractions are higher along the c-axis than along the a-axis. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. The band structure shows that this compound is electrical conductor. The analysis of the site and momentum projected densities shows that bonding is due to Nb d-C p and Nb d-Al p hybridizations. The Nb d-C p bond is lower in energy and stiffer than Nb d-Al p bond. The elastic constants are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline Nb4AlC3 aggregate. We estimated the Debye temperature of Nb4AlC3 from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Nb4AlC3 compound, and it still awaits experimental confirmation. |
publishDate |
2010 |
dc.date.none.fl_str_mv |
2010-03-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332010000100009 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332010000100009 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-97332010000100009 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
dc.source.none.fl_str_mv |
Brazilian Journal of Physics v.40 n.1 2010 reponame:Brazilian Journal of Physics instname:Sociedade Brasileira de Física (SBF) instacron:SBF |
instname_str |
Sociedade Brasileira de Física (SBF) |
instacron_str |
SBF |
institution |
SBF |
reponame_str |
Brazilian Journal of Physics |
collection |
Brazilian Journal of Physics |
repository.name.fl_str_mv |
Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF) |
repository.mail.fl_str_mv |
sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br |
_version_ |
1754734865262051328 |