Theoretical research on structural, electronic, mechanical, lattice dynamical and thermodynamic properties of layered ternary nitrides Ti2AN (A = Si, Ge and Sn)

CANDAN, ABDULLAH; Akbudak, S.; Ugur, S.; Ugur, G.

doi:10.1016/j.jallcom.2018.08.286

Theoretical research on structural, electronic, mechanical, lattice dynamical and thermodynamic properties of layered ternary nitrides Ti2AN (A = Si, Ge and Sn)

Yazarlar
Doç. Dr. Abdullah CANDAN Kurum Bilgileri Teknik Bilimler Meslek Yüksekokulu Makine ve Metal Teknolojileri Makine Pr. Özgeçmiş Sayfası İletişim Bilgileri: (386)280-3059 Kırşehir Ahi Evran Üniversitesi
S. Akbudak
S. Ugur
G. Ugur

Özet

First-principles density functional theory (DFT) calculations within generalized gradient approximation (GGA) are carried out to investigate the structural, electronic, mechanical, lattice dynamical and thermodynamic properties of Ti(2)AN (A = Si, Ge and Sn) MAX phases. The optimized geometrical parameters such as lattice constants (a, c) and the internal coordinates have been calculated. Electronic band structure and corresponding density of states (DOS) have been obtained. The analysis of the band structures and density of states have shown that these compounds are electrical conductors. The elastic constants have been ascertained using the stress-strain method. The isotropic elastic moduli, known as bulk modulus (B), shear modulus (G), young's modulus (E), poisson's ratio (nu), vickers hardness (H-nu) and linear compressibility coefficients (alpha) have been studied within framework of the Voigt-Reuss-Hill approximation for ideal polycrystalline Ti(2)AN (A = Si, Ge and Sn) MAX aggregates. Furthermore, the phonon dispersion curves as well as accompanying phonon density of states have been comprehensively computed. And also raman and infrared modes at the G point have been obtained. Within the thermodynamic properties, specific heat capacity, entropy, helmholtz free energy and internal energy changes were analyzed depending on the temperature of Ti(2)AN (A = Si, Ge and Sn) compounds. The obtained results are presented in comparison with present theoretical data for Ti2SiN. This is the first quantitative theoretical study of the electronic properties and other properties for Ti2GeN and Ti2SnN compounds and therefore theoretical results for these compounds need to be verified experimentally. (C) 2018 Elsevier B.V. All rights reserved.

Anahtar Kelimeler

MAX phases, Electronic properties, Nitrides, Mechanical properties, Lattice dynamics, Thermodynamic properties

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı	JOURNAL OF ALLOYS AND COMPOUNDS
Dergi ISSN	0925-8388
Dergi Tarandığı Indeksler	SCI-Expanded
Dergi Grubu	Q1
Makale Dili	İngilizce
Basım Tarihi	01-2019
Cilt No	771
Sayı	1
Sayfalar	664 / 673
Doi Numarası	10.1016/j.jallcom.2018.08.286
Makale Linki	https://linkinghub.elsevier.com/retrieve/pii/S0925838818331815

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
SCOPUS	42
Google Scholar	49

Theoretical research on structural, electronic, mechanical, lattice dynamical and thermodynamic properties of layered ternary nitrides Ti2AN (A = Si, Ge and Sn)

Akademisyenler > Abdullah CANDAN > Yayın Detayı

Theoretical research on structural, electronic, mechanical, lattice dynamical and thermodynamic properties of layered ternary nitrides Ti2AN (A = Si, Ge and Sn)

Paylaş

Akademisyenler > Abdullah CANDAN > Yayın Detayı

Theoretical research on structural, electronic, mechanical, lattice dynamical and thermodynamic properties of layered ternary nitrides Ti2AN (A = Si, Ge and Sn)

Paylaş

Theoretical research on structural, electronic, mechanical, lattice dynamical and thermodynamic properties of layered ternary nitrides Ti2AN (A = Si, Ge and Sn)