Akshay Korpe | Searcharxiv

arXiv2026

A computationally efficient approach for predicting the transport properties of transition-metal alloys at elevated temperatures

A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The methodology is used to predict the electrical resistivity of BCC systems with our predictions showing excellent correlation with experimental data. This framework is further extended to predict the electrical resistivity $\rho$, thermal conductivity $\kappa$ and the specific heat capacity Cp of BCC alloys in the temperature range of 300-1300 K and the results are validated against experimental data. We demonstrate the capabilities of this model by using it to predict the thermo-electric properties of a concentrated W53Ta42V5 alloy which shows a saturation in the electrical resistivity $\rho$ in the temperature range 300K-1300K. This model is then used to predict the properties of another concentrated Nb$_4$0Mo$_4$0Ta$_2$0 alloy in the same temperature regime.

cond-mat.mtrl-sci↗

arXiv2025

Effect of Alloying on Intrinsic Ductility in WTaCrV High Entropy Alloys

Tungsten (W) exhibits desirable properties for extreme applications, such as the divertor in magnetic fusion reactors, but its practicality remains limited due to poor formability and insufficient irradiation resistance. In this work, we study the intrinsic ductility of body-centered cubic WTaCrV based high entropy alloys (HEAs), which are known to exhibit excellent irradiation resistance. The ductility evaluations are carried out using a criterion based on the competition between the critical stress intensity factors for emission (KIe) and cleavage (KIc) in the {110} slip planes and {110} crack planes, which are evaluated within the linear elastic fracture mechanics framework and computed using density functional theory calculations. The results suggest that increasing the alloying concentrations of V and reducing the concentrations of W can significantly improve the ductility in these HEAs. The elastic anisotropy for these HEAs is analyzed using the Zener anisotropy ratio and its correlation with the concentration of W in the alloys is studied. Results indicate that these alloys tend to be fairly isotropic independently from the concentration of W in them. The computed data for the elastic constants of these HEAs is also compared against the available experimental data. The results are in good agreement, hence validating the robustness and accuracy of the computational methods. Multiple phenomenological ductility metrics were also computed and analyzed against the analytical model. The results suggest that these models may have higher computational efficiency due to less number of parameters required for their computation. Some models, like the surrogate D parameter and the Pugh ratio, show a good correlation with the Rice model. The potential of these empirical models to serve as surrogate screening models for optimizing the compositional space is also discussed.

cond-mat.mtrl-sci↗