Structural, electronic and mechanical properties of W1-xTcxB2 alloys

Surucu G., Colakoglu K., Deligoz E., Ciftci Y.

SOLID STATE COMMUNICATIONS, vol.171, pp.1-4, 2013 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 171
  • Publication Date: 2013
  • Doi Number: 10.1016/j.ssc.2013.07.002
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1-4
  • Keywords: Disordered systems, Elasticity, Electronic band structure, Mechanical properties, GENERALIZED GRADIENT APPROXIMATION, ELASTIC PROPERTIES, AB-INITIO, 1ST-PRINCIPLES, STABILITY, SUPERHARD
  • Gazi University Affiliated: Yes


A detailed theoretical study of the structural, elastic and electronic properties of W1-xTcxB2 (x=0.1 similar to 0.9) alloys is carried out by using the plane-wave pseudopotential approach to the density-functional theory within the generalized gradient approximation (GGA). The most stable structure is found as W0.9Tc0.1B2 due to the lowest formation energy value and Band filling theory. Furthermore, the band structural and density of states (DOS) are computed for each composition x (0.1 similar to 0.9). The elastic constants of W1-xTcxB2 for all x composition are obtained, then the secondary results such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and hardness of polycrystalline aggregates are derived, and the relevant mechanical properties are also discussed. Moreover, we have predicted that W0.9Tc0.1B2 alloy is potential superhard material. (C) 2013 Elsevier Ltd. All rights reserved.