Computational investigations of mechanic, electronic and lattice dynamic properties of yttrium based compounds

Yildiz, Gökçen Dikici; Yildiz, Yasin Göktürk; Al, Selgin; İYİGÖR, AHMET; Arlkan, Nihat

doi:10.1142/S0217979218502144

Computational investigations of mechanic, electronic and lattice dynamic properties of yttrium based compounds

Yazarlar (5)

Gökçen Dikici Yildiz Klrlkkale University, Türkiye

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
Dergi ISSN	0217-9792 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce	Basım Tarihi	08-2018
Kabul Tarihi	–	Yayınlanma Tarihi	31-07-2018
Cilt / Sayı / Sayfa	32 / 20 / 1850214–0	DOI	10.1142/S0217979218502144
Makale Linki	https://www.worldscientific.com/doi/abs/10.1142/S0217979218502144

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
Google Scholar	21
Scopus	3

Computational investigations of mechanic, electronic and lattice dynamic properties of yttrium based compounds

Dergi Adı	INTERNATIONAL JOURNAL OF MODERN PHYSICS B
Yayıncı	World Scientific
Açık Erişim	Hayır
ISSN	0217-9792
E-ISSN	1793-6578
CiteScore	4,8
SJR	0,378
SNIP	0,625

Computational investigations of mechanic, electronic and lattice dynamic properties of yttrium based compounds

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