mDCThermalC: A program for calculating thermal conductivity quickly and accurately

TL;DR

mDCThermalC is a Python program that efficiently calculates lattice thermal conductivity of crystalline materials using a modified Debye-Callaway model, enabling high-throughput and accurate thermal property analysis.

Contribution

The program introduces a parameter-free, fast, and accurate method for computing thermal conductivity based on ab initio inputs, suitable for large and complex systems.

Findings

Enables high-throughput thermal conductivity calculations

Provides detailed phonon relaxation times and specific heat data

Achieves accurate results with minimal input parameters

Abstract

mDCThermalC is a program written in Python for computing lattice thermal conductivity of crystalline bulk materials using the modified Debye-Callaway model. Building upon the traditional Debye-Callaway theory, the modified model obtains the lattice thermal conductivity by averaging the contributions from acoustic and optical branches based on their specific heat. The only inputs of this program are the phonon spectrum, phonon velocity and Gruneisen parameter, all of which can be calculated using third-party ab initio packages, making the method fully parameter-free. This leads to a fast and accurate evaluation and enables high-throughput calculations of lattice thermal conductivity even in large and complex systems. In addition, this program calculates the specific heat and phonon relaxation times for different scattering processes, which will be beneficial for understanding the phonon transfer behavior.