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dc.contributor.authorSürücü, Gökhan
dc.contributor.authorYıldız, Buğra
dc.contributor.authorErkişi, Aytaç
dc.contributor.authorWang, Xiaotian
dc.contributor.authorSürücü, Özge
dc.date.accessioned2022-11-09T10:23:57Z
dc.date.available2022-11-09T10:23:57Z
dc.date.issued2020en_US
dc.identifier.citationSurucu, G., Yildiz, B., Erkisi, A., Wang, X., & Surucu, O. (2020). The investigation of electronic, anisotropic elastic and lattice dynamical properties of MAB phase nanolaminated ternary borides: M2AlB2 (M= Mn, Fe and Co) under spin effects. Journal of Alloys and Compounds, 838, 155436.en_US
dc.identifier.issn09258388
dc.identifier.urihttps://doi.org/10.1016/j.jallcom.2020.155436
dc.identifier.urihttps://hdl.handle.net/20.500.12513/4719
dc.description.abstractIn the present study, the structural, electronic, magnetic, anisotropic elastic and lattice dynamic properties of the ternary metal borides M2AlB2 (M=Mn, Fe and Co) known as MAB phases have been investigated by density functional theory. The obtained results from the structural optimizations show that all these compounds have negative formation enthalpy implying the thermodynamic stability and synthesizability. The spin effects on the M2AlB2 phases have been studied with the plotted energy-volume curves for different magnetic phases (antiferromagnetic (AFM), ferromagnetic (FM), and paramagnetic (PM)) of these compounds. The stable magnetic phase for the Mn2AlB2 compound is found to be AFM while the magnetic nature of Fe2AlB2 and Co2AlB2 compounds are FM. The calculated electronic band structures with the total and orbital projected partial density of electronic states imply that these ternary metal borides have metallic behavior. Also, the mentioned compounds have mechanical and dynamic stability due to the calculated elastic constants and the observed phonon dispersion curves. Some thermodynamic properties have been investigated by means of phonon dispersion curves. Furthermore, the anisotropic elastic properties have been visualized in three dimensions (3D) for Young's modulus, linear compressibility, shear modulus, Poisson's ratio, and sound wave velocities. © 2020 Elsevier B.V.en_US
dc.language.isoengen_US
dc.publisherElsevier Ltden_US
dc.relation.isversionof10.1016/j.jallcom.2020.155436en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAnisotropic elasticen_US
dc.subjectDensity functional theoryen_US
dc.subjectMAB phasesen_US
dc.subjectNanolaminated ternary boridesen_US
dc.subjectSpin effecten_US
dc.titleThe investigation of electronic, anisotropic elastic and lattice dynamical properties of MAB phase nanolaminated ternary borides: M2AlB2 (M ¼ Mn, Fe and Co) under spin effectsen_US
dc.typearticleen_US
dc.relation.journalJournal of Alloys and Compoundsen_US
dc.contributor.departmentKaman Meslek Yüksekokuluen_US
dc.contributor.authorIDGökhan Sürücü / 0000-0002-3910-8575en_US
dc.identifier.volume838en_US
dc.identifier.startpage1en_US
dc.identifier.endpage13en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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