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

Akshay Korpe, Manish Sudan, Ishtiaque K. Robin, Bikram Bhatia, Garrett Pataky, Thomas Berfield, Osman El-Atwani, Enrique Martinez

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 $ρ$, thermal conductivity $κ$ 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 $ρ$ 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.

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

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 , thermal conductivity 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 in the temperature range 300K-1300K. This model is then used to predict the properties of another concentrated Nb0Mo0Ta0 alloy in the same temperature regime.
Paper Structure (25 sections, 12 equations, 9 figures, 7 tables)

This paper contains 25 sections, 12 equations, 9 figures, 7 tables.

Table of Contents

  1. Introduction
  2. Theoretical framework
  3. Resistivity of transition metals
  4. Resistivity of alloys
  5. Conditions for the validity of this framework
  6. Resistivity saturation
  7. Violation of Wiedemann-Franz relation
  8. Saturation of s-d scattering
  9. Materials and methods
  10. DFT details
  11. Stochastic parameter $A$
  12. Geometric approximation of the DOS plot
  13. Alloy residual resistivity
  14. Electronic thermal conductivity $\mathrm{\kappa_{e}}$
  15. Lattice thermal conductivity $\mathrm{\kappa_{e}}$ and specific heat capacity $\mathrm{C_{p}}$
  16. ...and 10 more sections

Figures (9)

  • Figure 1: Mixing of metals to form an alloy with the same crystal structure.
  • Figure 2: Configurational entropy per atom vs residual resistivity for single-phase BCC solid solutions.
  • Figure 3: Workflow for computing the total thermal conductivity. The blue blocks are the parameters that are computed using DFT and the theory developed in the manuscript, the orange blocks are numerical solvers for the Boltzmann transport equation and the green blocks represent predicted values.
  • Figure 4: Mathematical smoothening of DOS plots. The equation in the legend shows the curve used to compute A, depending on wether $\mathrm{\epsilon_{F}}$ to the Left(L) or Right(R) of the trough point.
  • Figure 5: Correlation between scattering parameter A from experiments and A from our model.
  • ...and 4 more figures