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  5. Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)
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Please use this identifier to cite or link to this item: https://olympias.lib.uoi.gr/jspui/handle/123456789/17138
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dc.contributor.authorPapanicolaou, N. I.en
dc.contributor.authorChamati, H.en
dc.contributor.authorEvangelakis, G. A.en
dc.contributor.authorPapaconstantopoulos, D. A.en
dc.date.accessioned2015-11-24T18:35:48Z-
dc.date.available2015-11-24T18:35:48Z-
dc.identifier.issn0927-0256-
dc.identifier.urihttps://olympias.lib.uoi.gr/jspui/handle/123456789/17138-
dc.rightsDefault Licence-
dc.subjectinteratomic potentialsen
dc.subjectelastic constantsen
dc.subjectmolecular-dynamics simulationsen
dc.subjectthermal expansionen
dc.subjectvibrationsen
dc.subjectphononsen
dc.subjectaluminumen
dc.subjectnickelen
dc.subjectnickel-aluminum alloysen
dc.subjecttotal-energy calculationsen
dc.subjectembedded-atom-methoden
dc.subjectdebye-waller factorsen
dc.subjecttransition-metalsen
dc.subjectaluminumen
dc.subjectstrainen
dc.subjectmodesen
dc.subjectcuen
dc.subjectauen
dc.titleSecond-moment interatomic potential for Al, Ni and Ni-Al alloys, and molecular dynamics applicationen
heal.typejournalArticle-
heal.type.enJournal articleen
heal.type.elΆρθρο Περιοδικούel
heal.identifier.primaryDoi 10.1016/S0927-0256(02)00445-7-
heal.identifier.secondary<Go to ISI>://000181656700031-
heal.identifier.secondaryhttp://ac.els-cdn.com/S0927025602004457/1-s2.0-S0927025602004457-main.pdf?_tid=8708da5af35ff280a2e29664f45b3909&acdnat=1334219775_0ecc676f467ce0fcb0bda49ef7691e25-
heal.languageen-
heal.accesscampus-
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Επιστημών και Τεχνολογιών. Τμήμα Βιολογικών Εφαρμογών και Τεχνολογιώνel
heal.publicationDate2003-
heal.abstractWe present an interatomic potential for Al, Ni and Ni-Al ordered alloys within the second-moment approximation of the tight-binding theory. The potential was obtained by fitting to the total energy of these materials computed by first-principles augmented-plane-wave calculations as a function of the volume. The scheme was validated by calculating the bulk modulus and the elastic constants of the pure metals and alloys that were found to be in fair agreement with the experimental measurements. In addition, we performed molecular-dynamics simulations and we obtained the thermal expansion coefficient, the temperature dependence of the atomic mean-square displacements and the phonon density of states of the compounds. Despite the simplicity of the model, we found satisfactory agreement with the available experimental data. (C) 2002 Elsevier Science B.V. All rights reserved.en
heal.journalNameComputational Materials Scienceen
heal.journalTypepeer reviewed-
heal.fullTextAvailabilityTRUE-
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