Abstract
Several transition metals were examined to evaluate their potential for improving the ductility of tungsten. We investigate the dislocation core structure, Peierls stress and barrier of $1/2\langle111\rangle$ screw dislocations in binary tungsten-transition metal alloys (W$_{1-x}$TM$_{x}$) based on first principles electronic structure calculations. The periodic quadrupole approach was applied to model the structure of $1/2\langle111\rangle$ dislocation. The alloying with transition metals was modeled using the virtual crystal approximation. In order to verify the applicability of this approach, the equilibrium lattice parameter and elastic constants were calculated for tungsten alloyed with the set of transition metals. Reasonable agreement was obtained between results using the virtual crystal approximation and those using both a conventional super-cell approach and existing experimental data. Increasing the concentration of a transition metal from the VIIIA group leads to reduction of the $C^\prime$ elastic constant and increase of elastic anisotropy A=$C_{44}/C^\prime$. It was demonstrated that alloying W with a group VIIIA transition metal changes the structure of the dislocation core from symmetric to asymmetric, similar to results obtained for W$_{1-x}$Re$_{x}$ alloys in the earlier work of Romaner {\it et al} (Phys. Rev. Lett. 104, 195503 (2010)). Following the core symmetry change, the values of the Peierls stress and barrier are reduced. This combination of two effects could lead to increased ductility in a tungsten-based alloy\comments. Our results demonstrate that similar effects could be achieved with any of the transition metals from the VIIIA group.
