Designing a thermodynamically stable and intrinsically ductile refractory alloy

Abstract

Developing ductile refractory BCC alloys has remained a challenge. The intrinsic ductility (D) of an alloy is the ratio of surface energy ($\gamma_s$) and unstable stacking fault energy ($\gamma_{usfe}$). Lowering the valence electron concentration has been shown to improve the intrinsic ductility of refractory alloys. However, Re has been widely used to ductilize W, contrary to the low valency criteria suggested in the literature. Here we use density functional theory to calculate the enthalpy of formation, $\gamma_{usfe}$ and $\gamma_s$ of Group IV, V, VI elements and their 25 equiatomic binary alloys in BCC crystal structure. We found that positive enthalpy leads to a considerable reduction in $\gamma_{usfe}$ compared to composition averaged value, resulting in improved intrinsic ductility. Enthalpy is maximum at the equiatomic concentrations indicating the highly repulsive interaction between the alloy constituents and vicer-versa. We found that the repulsive interaction between the alloy constituents leads to a reduction in $\gamma_{usfe}$, making alloys intrinsically ductile.