Ab-initio study of structural, electronic, elastic and mechanical properties of RuAl1−xGax (x=0, 0.25, 0.50, 0.75 and 1)

• The DFT calculations have been performed for RuAl1−xGax alloys using SQS approach.
• We analyzed that RuAl and RuGa are brittle while its alloys are ductile.
• Ductility is analyzed using Pugh's rule, Cauchy's pressure, and Poisson's ratio.

We have used special quasirandom structure to study the structural, electronic, elastic and mechanical properties of RuAl1−xGax alloys for different compositions (x=0, 0.25, 0.50, 0.75 and 1) using a FP-LAPW method based on Density Functional Theory. The exchange and correlation potential is treated within the generalized gradient approximation. Ground state properties such as lattice constant (a0), bulk modulus (B), its pressure derivative (B′) and elastic constants are calculated. The ductility of these alloys has been analyzed by calculating the ratio of B/GH, Cauchy pressure (C12–C44) and Frantsevich rule. From this study RuAl and RuGa are found to be brittle, but their alloys show ductile behavior; RuAl0.50Ga0.50 is found to be most ductile. Mechanical properties such as Poisson's ratio (σ), Young's moduli (E), and the ratio of elastic anisotropy factor (A) are estimated. We have also correlated the ductility and bonding behavior of these alloys.

Variation of elastic moduli with concentration x of Ga of RuAl1−xGax.Figure optionsDownload as PowerPoint slide