Investigation of structural, electronic and anisotropic elastic properties of Ru-doped WB2 compound by increased valence electron concentration

Date

2017-03-01

Author

Sürücü, Gökhan
Kaderoglu, Cagil
Deligoz, Engin
Ozisik, Haci

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

136
views

0
downloads

First principles density functional theory (DFT) calculations have been used to investigate the structural, anisotropic elastic and electronic properties of ruthenium doped tungsten-diboride ternary compounds (W1-XRUxB2) for an increasing molar fraction of Ru atom from 0.1 to 0.9 by 0.1. Among the nine different compositions, W0.3Ru0.7B2 has been found as the most stable one due to the formation energy and band filling theory calculations. Moreover, the band structures and partial density of states (PDOS) have been computed for each x composition. After obtaining the elastic constants for all x compositions, the secondary results such as Bulk modulus, Young's modulus, Poisson's ratio, Shear modulus, and Vickers Hardness of polycrystalline aggregates have been derived and the relevant mechanical properties have been discussed. In addition, the elastic anisotropy has been visualized in detail by plotting the directional dependence of compressibility, Poisson ratio, Young's and Shear moduli. (C) 2016 Elsevier B.V. All rights reserved.

URI

https://hdl.handle.net/11511/88974

Journal

MATERIALS CHEMISTRY AND PHYSICS

DOI

https://doi.org/10.1016/j.matchemphys.2016.12.036

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Investigation of ruthenium-copper bimetallic catalysts for direct epoxidation of propylene: A DFT study Kizilkaya, Ali Can; Senkan, Selim; Önal, Işık (2010-09-01) Propylene epoxidation reactions are carried out on Ru-Cu(1 1 1) and Cu(1 1 1) surfaces with periodic density functional theory (DFT) calculations. Ru-Cu(1 1 1) surface is modeled as Cu(1 1 1) monolayer totally covering the Ru(0 0 0 1) surface underneath, in accordance with the literature. It is shown that the Ru-Cu(1 1 1) surface is ineffective for propylene oxide formation since it has a lower energy barrier (0.48 eV) for the stripping of the allylic hydrogen of propylene and a higher energy barrier (0.92 ...
Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds Surucu, Gokhan; IŞIK, MEHMET; CANDAN, ABDULLAH; Wang, Xiaotian; Güllü, Hasan Hüseyin (Elsevier BV, 2020-06-15) Structural, electronic, magnetic, mechanical and lattice dynamical properties of XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds have been investigated according to density functional theory and generalized gradient approximation. Among alpha, beta and gamma structural phases, gamma-phase structure has been found as the most stability characteristics depending on the calculated formation enthalpies, energy-volume dependencies and Cauchy pressures. Energy-volume plots of possible magnetic orders of gamma-phase ...
Theoretical investigation of hydroxytyrosol and its radicals Erkoc, F; Keskin, N; Erkoç, Şakir (Elsevier BV, 2003-05-05) The structural and electronic properties of hydroxytyrosol, its three radical isomers, and its three analogues hydroxytyrosol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
Theoretical investigation of quercetin and its radical isomers Erkoc, E; Erkoc, F; Keskin, N (Elsevier BV, 2003-08-01) The structural and electronic properties of quercetin and its five radical isomers have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties of the systems considered have been calculated by semi-empirical self-consistend-field molecular orbital theory at the level AM1 within UHF formalism in their ground state. Conclusions have been drawn by comparing with experimental results.
A theoretical study of chemical doping and width effect on zigzag graphene nanoribbons Pekoz, Rengin; Erkoç, Şakir (Elsevier BV, 2009-12-01) The energetics and the electronic properties of nitrogen- and boron-doped graphene nanoribbons with zigzag edges have been investigated using density functional theory calculations. For the optimized geometry configurations, vibrational frequency analysis and wavefunction stability tests have been carried out. Different doping site optimizations for a model nanoribbon have been performed and formation energy values of these sites revealed that zigzag edgesite for both of the dopants were the most favorable ...

Citation Formats

G. Sürücü, C. Kaderoglu, E. Deligoz, and H. Ozisik, “Investigation of structural, electronic and anisotropic elastic properties of Ru-doped WB2 compound by increased valence electron concentration,” MATERIALS CHEMISTRY AND PHYSICS, pp. 90–95, 2017, Accessed: 00, 2021. [Online]. Available: https://hdl.handle.net/11511/88974.