Solute strengthening and softening from screw dislocation in BCC tantalum: A first-principles study

Abstract

Improving the high-temperature performance and low-temperature plasticity of tantalum (Ta) alloys is a significant scientific challenge. We employed first-principles calculations to study the interaction between screw dislocations and solute atoms in the body centered cubic (BCC) structure of Ta, with a particular focus on solid solution softening and strengthening. We analyzed the impact of various solute elements on the generalized stacking fault energy (GSFE), energy barriers within the single-atom column displacement model, and their interaction with screw dislocations. The results indicate that Hf and Zr, either individually or in combination, exhibit notable solute softening effects in BCC Ta, significantly reducing GSFE, energy barriers, and interaction energies. In contrast, Nb shows relative insensitivity to solute effects, while Mo, W, and Ir demonstrate solute strengthening effects. The calculations suggest that the interaction energy between screw dislocations and solute atoms is a reliable indicator for predicting strengthening and softening effects. Additionally, we extend these predictions to ternary alloys, demonstrating that the strengthening and softening phenomena in these materials can be explained through the electronic work function at the electronic level.