Gelişmiş Arama

Basit öğe kaydını göster

dc.contributor.authorÇanlı, Murat
dc.contributor.authorİlhan, Esin
dc.contributor.authorArıkan, Nihat
dc.date.accessioned2025-02-11T08:24:16Z
dc.date.available2025-02-11T08:24:16Z
dc.date.issued2021en_US
dc.identifier.citationÇanlı, M., Ilhan, E., & Arıkan, N. (2021). First-principles calculations to investigate the structural, electronic, elastic, vibrational and thermodynamic properties of the full-Heusler alloys X2ScGa (X= Ir and Rh). Materials Today Communications, 26, 101855.en_US
dc.identifier.issn2352-4928
dc.identifier.urihttps://10.1016/j.mtcomm.2020.101855
dc.identifier.urihttps://hdl.handle.net/20.500.12513/7088
dc.description.abstractThis study has investigated ab initio pseudopotential calculations on the structural, electronic, elastic, vibrational and thermodynamic properties of the full-Heusler X2ScGa (X = Ir and Rh) alloys. The calculations have taken place under consideration of the generalized gradient approximation (GGA) of the density functional theory (DFT) with using the plane-wave ab initio pseudopotential method. According to the calculations, the major contribution to electronic states at the Fermi energy has been achieved by d orbitals, revealing a more active role for transition metals Ir (Rh) and Sc atoms. The reckonings point out that the Ir2ScGa and Rh2ScGa have metallic behavior at the equilibrium lattice constant with the density of states (DOS) at the Fermi level (N (EF)) of 1.412 states/eV and 1.821 states/eV, respectively. The results of the elastic constants showed that these compounds met the criteria for Born mechanical stability. It was also observed that they have a ductile structure and exhibit anisotropic behavior according to Pugh criteria. Besides, the full phonon spectra and their projected partial density of states of the alloys have been analyzed with the first-principle linear-response approach of the density-functional perturbation theory. All the alloys behaved dynamically stable in the L2(1) phase. Furthermore, internal free energy, entropy, specific heat capacity at constant volume and vibrational free energy changes of Ir2ScGa and Rh2ScGa alloys were analyzed and discussed between the temperature range of 0-800 K using the quasi harmonic approximation. According to the results, these alloys are potential candidate for industrial use.en_US
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relation.isversionof10.1016/j.mtcomm.2020.101855en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAb-initioen_US
dc.subjectElectronic band Structureen_US
dc.subjectElastic Constantsen_US
dc.subjectPhononen_US
dc.subjectThermodynamic Propertiesen_US
dc.titleFirst-Principles Calculations to Investigate the Structural, Electronic, Elastic, Vibrational and Thermodynamic Properties of the Full-Heusler Alloys X2scga (X = Ir And Rh)en_US
dc.typearticleen_US
dc.relation.journalMaterıals Today Communıcatıonen_US
dc.contributor.departmentMühendislik-Mimarlık Fakültesien_US
dc.contributor.authorIDEsin İlhan / 0000-0002-0839-0942en_US
dc.contributor.authorIDMurat Çanlı / 0000-0002-5275-861Xen_US
dc.identifier.volume26en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


Bu öğenin dosyaları:

Thumbnail

Bu öğe aşağıdaki koleksiyon(lar)da görünmektedir.

Basit öğe kaydını göster