High-pressure elasticity and lattice dynamics of Mg2La from first principles

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dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.contributor.authorAgduk, Savas
dc.contributor.authorGokoglu, Gokhan
dc.date.accessioned2024-09-29T15:57:24Z
dc.date.available2024-09-29T15:57:24Z
dc.date.issued2012
dc.departmentKarabük Üniversitesien_US
dc.description.abstractIn this study, we present the results of first principles calculations of elastic constants and structural properties of the Mg2La cubic Laves phase (C15) up to approximate to 150 GPa pressure together with vibrational properties at equilibrium geometry. projector augmented wave (PAW) potentials are used with generalized gradient approximation (GGA) scheme of the density functional theory. The linear response technique of the density functional perturbation theory is applied in investigation of the phonon dispersion spectra. The static equation of states of the system has been studied with Vinet formulation. The values of applied pressure have also been obtained from the Vinet formulation of equation of states. The cubic phase of the system remains stable within the studied pressure range. The elastic anisotropy ratio indicates an electronic topological transition (ETT) around approximate to 100 GPa. This situation is also confirmed by electronic band structures. (C) 2011 Elsevier B. V. All rights reserved.en_US
dc.description.sponsorshipTUBITAK (The Scientific & Technological Research Council of Turkey) through ULAKBIM Computer Centeren_US
dc.description.sponsorshipThis research was supported in part by TUBITAK (The Scientific & Technological Research Council of Turkey) through TR-Grid e-Infrastructure Project, part of the calculations have been carried out at ULAKBIM Computer Center.en_US
dc.identifier.doi10.1016/j.jallcom.2011.12.131
dc.identifier.endpage97en_US
dc.identifier.issn0925-8388
dc.identifier.scopus2-s2.0-84857630248en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage93en_US
dc.identifier.urihttps://doi.org/10.1016/j.jallcom.2011.12.131
dc.identifier.urihttps://hdl.handle.net/20.500.14619/4800
dc.identifier.volume520en_US
dc.identifier.wosWOS:000300841600015en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.ispartofJournal of Alloys and Compoundsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectIntermetallicsen_US
dc.subjectElasticityen_US
dc.subjectPhononsen_US
dc.subjectComputer simulationsen_US
dc.titleHigh-pressure elasticity and lattice dynamics of Mg2La from first principlesen_US
dc.typeArticleen_US

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