The influence of transition metal solutes on dislocation core structure and values of Peierls stress and barrier in tungsten

TL;DR

This study uses first principles calculations to show that alloying tungsten with transition metals from the VIIIA group alters dislocation core structures and reduces Peierls stress and barrier, potentially enhancing ductility.

Contribution

It provides a detailed computational analysis of how transition metal alloying affects dislocation properties in tungsten, highlighting the role of specific alloying elements from the VIIIA group.

Findings

Alloying with VIIIA transition metals changes dislocation core symmetry.

Peierls stress and barrier are reduced by alloying with VIIIA metals.

Alloying with these metals may increase tungsten's ductility.

Abstract

Several transition metals were examined to evaluate their potential for improving the ductility of tungsten. The dislocation core structure and Peierls stress and barrier of $1/2<111>$ screw dislocations in binary tungsten-transition metal alloys (W$_{1-x}$TM$_{x}$) were investigated using first principles electronic structure calculations. The periodic quadrupole approach was applied to model the structure of $1/2<111>$ dislocation. Alloying with transition metals was modeled using the virtual crystal approximation and the applicability of this approach was assessed by calculating the equilibrium lattice parameter and elastic constants of the tungsten alloys. Reasonable agreement was obtained with experimental data and with results obtained from the conventional supercell approach. Increasing the concentration of a transition metal from the VIIIA group, i.e. the elements in columns headed by Fe, Co and Ni, leads to reduction of the $C^\prime$ elastic constant and increase of elastic anisotropy A=$C_{44}/C^\prime$. 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))\comments{\cite{WRECORE}}. In addition to a change in the core symmetry, the values of the Peierls stress and barrier are reduced. The latter effect could lead to increased ductility in a tungsten-based alloy\comments{\cite{WRECORE}}. Our results demonstrate that alloying with any of the transition metals from the VIIIA group should have similar effect as alloying with Re.