Please use this identifier to cite or link to this item: http://hdl.handle.net/1822/9795

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dc.contributor.authorMarques, L.-
dc.contributor.authorCarvalho, S.-
dc.contributor.authorVaz, F.-
dc.contributor.authorRamos, Marta M. D.-
dc.contributor.authorRebouta, L.-
dc.date.accessioned2009-11-25T18:07:06Z-
dc.date.available2009-11-25T18:07:06Z-
dc.date.issued2009-06-
dc.identifier.citation"Vacuum." ISSN 0042-207X. 83:10 (Jun. 2009) 1240-1243.por
dc.identifier.issn0042-207Xpor
dc.identifier.urihttp://hdl.handle.net/1822/9795-
dc.description.abstractWe have studied the electronic, structural, and elastic properties of Ti1-x-ySixAlyN metastable phase, using first principles calculations based on the density functional theory. These calculations provide the lattice parameter, density of states, cohesive energy, formation energy and elastic constants, when Si and Al atoms replace Ti in the TiN lattice. The calculated values of lattice parameters and elastic constants are generally in good agreement with experiments and compare well with other theoretical results. We show that the trend followed by cohesive energy, formation energy, elastic constants is related to the electronic properties and bonding characteristics of these compounds.por
dc.language.isoengpor
dc.publisherElsevierpor
dc.rightsopenAccesspor
dc.subjectTitanium aluminum silicon nitridepor
dc.subjectHard coatingspor
dc.subjectMagnetron sputteringpor
dc.subjectDensity functional theorypor
dc.titleAb initio study of the properties of Ti1-x-ySixAlyN solid solutionpor
dc.typearticlepor
dc.peerreviewedyespor
sdum.number10por
sdum.pagination1240-1243por
sdum.publicationstatuspublishedpor
sdum.volume83por
oaire.citationStartPage1240por
oaire.citationEndPage1243por
oaire.citationIssue10por
oaire.citationVolume83por
dc.identifier.doi10.1016/j.vacuum.2009.03.011por
dc.subject.wosScience & Technologypor
sdum.journalVacuumpor
Appears in Collections:CDF - FCT - Artigos/Papers (with refereeing)
CDF - GRF - Artigos/Papers (with refereeing)

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