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Ab inintio Study of Phonon Dispersion and Elastic Properties of Intermetallic HfFe
Proje Ekibi
Doç. Dr. Mustafa ÖZDURAN Doç. Dr. Mustafa ÖZDURAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Projedeki Rolü: Yürütücü
Proje Türü Yükseköğretim Kurumları Tarafından Destekli Bilimsel Araştırma Projesi
Proje No FEF.E2.17.008
Proje Konusu The ab initio computations have been performed to examine the structural, elastic, electronic and phonon properties of cubic HfFe compound in the B2 phase. The optimized lattice constants, bulk modulus, and elastic constants are evaluated and compared with available data. The brittleness and ductility properties of HfFe are determined. HfFe compound is predicted to be ductile materials. Electronic band structures and total and partial densities of states (DOS) have been derived for HfFe compound. The electronic band structure shows metallic character; the conductivity is mostly governed by d states for this compound. Phonon-dispersion curves have been obtained using the first-principle direct method of the density-functional perturbation theory.
Proje Durumu Tamamlandı
Başlangıç Tarihi 13-02-2017
Bitiş Tarihi 12-05-2017
BM Sürdürülebilir Kalkınma Amaçları

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