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

TL;DR

This paper introduces a computationally efficient phenomenological framework to predict thermo-electric properties of BCC transition-metal alloys at elevated temperatures, validated against experimental data and applied to specific alloy systems.

Contribution

The work presents a novel, efficient model for estimating thermo-electric properties of BCC transition-metal alloys across a wide temperature range, extending prior methods.

Findings

Accurate prediction of electrical resistivity, thermal conductivity, and specific heat capacity.

Excellent correlation with experimental data for multiple alloys.

Demonstrated saturation of resistivity in W53Ta42V5 alloy from 300K to 1300K.

Abstract

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.