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

SÜRÜCÜ G., KADEROĞLU Ç., DELİGÖZ E., ÖZIŞIK H.

MATERIALS CHEMISTRY AND PHYSICS, cilt.189, ss.90-95, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 189
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1016/j.matchemphys.2016.12.036
  • Dergi Adı: MATERIALS CHEMISTRY AND PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.90-95
  • Anahtar Kelimeler: W1-xRuxB2, Density functional theory (DFT), Anisotropy, Mechanical properties, Electronic structure, Site occupancy, GENERALIZED GRADIENT APPROXIMATION, AB-INITIO, OPTICAL-PROPERTIES, MECHANICAL-PROPERTIES, RUTHENIUM BORIDES, PHASE-STABILITY, SUPERHARD, 1ST-PRINCIPLES, HARDNESS, DIBORIDE
  • Gazi Üniversitesi Adresli: Hayır

Özet

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.