Ab initio lattice dynamics of Ni2MnX (X = Sn, Sb) magnetic shape memory alloys

Basit Öğe Kaydı
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 phonon properties of nickel-manganese based magnetic shape memory compounds Ni2MnSn and Ni2MnSb 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 is applied. In investigation of the phonon dispersion spectra, linear response technique of the Density Functional Perturbation Theory is used. Phonon softening is observed in dispersion spectra at the transverse acoustic mode (TA(2)) in [zeta zeta 0] direction as an indication of the structural instability of these systems to shear deformation. The vibrational instability of Ni2MnSb system is larger than that of Ni2MnSn yielding negative phonon frequencies. This vibrational anomaly is also verified by the low shear modulus and large elastic anisotropy ratio. The minority spin Fermi surfaces of both systems exhibit strong nesting features. (C) 2011 Elsevier B. V. All rights reserved.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.en_US
dc.identifier.doi10.1016/j.jallcom.2011.08.092
dc.identifier.endpage13en_US
dc.identifier.issn0925-8388
dc.identifier.issn1873-4669
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-80054694104en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage9en_US
dc.identifier.urihttps://doi.org/10.1016/j.jallcom.2011.08.092
dc.identifier.urihttps://hdl.handle.net/20.500.14619/4799
dc.identifier.volume511en_US
dc.identifier.wosWOS:000296558300004en_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.subjectMagnetically ordered materialsen_US
dc.subjectElasticityen_US
dc.subjectPhononsen_US
dc.subjectComputer simulationsen_US
dc.titleAb initio lattice dynamics of Ni2MnX (X = Sn, Sb) magnetic shape memory alloysen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu