Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5448356 | Materials Chemistry and Physics | 2017 | 6 Pages |
Abstract
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 (W1âxRuxB2) 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.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Gokhan Surucu, Cagil Kaderoglu, Engin Deligoz, Haci Ozisik,