First-principles study of elastic and vibrational properties of Ni2MnIn magnetic shape memory alloys

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dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.contributor.authorAgduk, S.
dc.contributor.authorGokoglu, G.
dc.date.accessioned2024-09-29T16:04:49Z
dc.date.available2024-09-29T16:04:49Z
dc.date.issued2011
dc.departmentKarabük Üniversitesien_US
dc.description.abstractWe present the results of ab initio calculations of lattice dynamics and the second order elastic stiffness constants of nickel-based magnetic shape memory alloy Ni2MnIn in stoichiometric composition. The plane wave basis sets and pseudopotential method within spin-polarized generalized gradient approximation (sigma-GGA) scheme of the density functional theory (DFT) is applied. Elastic constants are calculated by tetragonal and monoclinic isochoric strains on cubic L2(1) structure. The calculated elastic constants agree very well with the recent ultrasonic experimental data. Phonon dispersion spectra are investigated within linear response technique of the density functional perturbation theory (DFPT). A vibrational anomaly is observed in phonon spectra at the transverse acoustic mode (TA(2)) in [zeta zeta 0] direction at wavevector zeta = 0.3 as an indication of the structural instability of the system to shear deformation. This anomaly is also verified by the low shear modulus and large elastic anisotropy ratio. Phonon dispersion curves are in excellent agreement with the results of recent neutron diffraction experiments.en_US
dc.description.sponsorshipTUBITAK (The Scientific & Technological Research Council of Turkey)en_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. G.G. thanks O. Gulseren for useful discussions.en_US
dc.identifier.doi10.1140/epjb/e2011-10780-3
dc.identifier.endpage514en_US
dc.identifier.issn1434-6028
dc.identifier.issn1434-6036
dc.identifier.issue4en_US
dc.identifier.scopus2-s2.0-79953167974en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage509en_US
dc.identifier.urihttps://doi.org/10.1140/epjb/e2011-10780-3
dc.identifier.urihttps://hdl.handle.net/20.500.14619/6323
dc.identifier.volume79en_US
dc.identifier.wosWOS:000288120600017en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofEuropean Physical Journal Ben_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectFunctional Perturbation-Theoryen_US
dc.subjectHeusler Alloysen_US
dc.subjectPhaseen_US
dc.titleFirst-principles study of elastic and vibrational properties of Ni2MnIn magnetic shape memory alloysen_US
dc.typeArticleen_US

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