Computational investigations of mechanic, electronic and lattice dynamic properties of yttrium based compounds
Yazarlar (5)
Prof. Dr. Gökçen Dikici Yildiz Klrlkkale University, Türkiye
Prof. Dr. Yasin Göktürk Yildiz Klrlkkale University, Türkiye
Selgin Al Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Ahmet İYİGÖR Kırşehir Ahi Evran Üniversitesi, Türkiye
Nihat Arlkan
Kırşehir Ahi Evran Üniversitesi, Türkiye
Makale Türü Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı International Journal of Modern Physics B (Q4)
Dergi ISSN 0217-9792 Dergi Bilgileri (2018)
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce Basım Tarihi 07-2018
Cilt / Sayı / Sayfa 32 / 20 / 1850214–0 DOI 10.1142/S0217979218502144
Makale Linki https://www.worldscientific.com/doi/abs/10.1142/S0217979218502144
UAK Araştırma Alanları
Yoğun Madde Fiziği
Özet
Electronic, mechanic and lattice dynamic properties of yttrium-based compounds, X3Y, where X = Pd, Pt and Rh were investigated using the density functional theory. The electronic band calculations demonstrated that X3Y compounds are metallic at the cubic crystal structures. The calculated elastic constants using the energy-strain method indicate that the three materials are mechanically stable. The calculated bulk modulus and Young’s modulus values suggest that the Pt3Y is stiffer than that of the other two. The type of bonding and ductility in the X3Y compounds were also evaluated based on their B/G ratios, Cauchy pressures (C[Formula: see text]–C[Formula: see text]) and band structure calculations. These compounds were found to be ductile in nature. The density functional perturbation theory was used to derive full phonon frequencies and total and projected phonon density of states. The computed full phonon spectra for X3Y compounds show that these compounds in the L12 phase are dynamically stable. Debye temperature and specific heat of these compounds were also calculated and evaluated using quasi harmonic approximation.
Anahtar Kelimeler
DFT | elastic constant | electronic structure | First-principle | phonon
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Web of Science 18
Scopus 19
Google Scholar 21
Computational investigations of mechanic, electronic and lattice dynamic properties of yttrium based compounds

Paylaş

İletişim
  • Kırşehir Ahi Evran Üniversitesi Bağbaşı Yerleşkesi, 40100, KIRŞEHİR \ TÜRKİYE
  • unis@ahievran.edu.tr
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