A first principles study on the orthorhombic ScNiAl3

dc.contributor.authorAltay, Mehtap
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorÖzışık, Havva
dc.contributor.authorDeligöz, Engin
dc.date.accessioned2023-12-19T07:08:53Z
dc.date.available2023-12-19T07:08:53Z
dc.date.issued2018
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractWe have used to ab-initio methods for determining the structural, electronic, and elastic properties for the ScNiAl3 compound in orthorhombic Pnma structure (Spg No:62). The pseudopotential plane-wave approach is used based on density functional theory and implemented in the VASP package. We have computed the basic physical parameters such as lattice constants, bulk modulus, elastic constants. The elastic constants are calculated using stress-strain relationship and their corresponding elastic moduli of polycrystalline aggregate, including shear moduli (G), Young’s moduli (E), Poisson’s ratios (?), and elastic anisotropy values (A) are obtained. The electronic band structures, total and partial density of states of these materials are given. The calculations reveal that ScNiAl3 is mechanically stable and have a soft-ductile nature metallic compound.
dc.identifier.endpage156en_US
dc.identifier.startpage153en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12451/11349
dc.language.isoen
dc.publisher(WITAM-2018)
dc.relation.ispartofPresented at The International Congress on The World of Technology and Advanced Materials (WITAM-2018),
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectScNiAl3
dc.titleA first principles study on the orthorhombic ScNiAl3
dc.typeConference Object

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