Lattice Thermal Conductivity Calculation Skill

This skill provides tools for calculating lattice thermal conductivity of materials using anharmonic lattice dynamics with Machine Learning Interatomic Potentials (MLIPs).

[!WARNING] Lattice thermal conductivity only considers phonon-phonon interactions. It can be considered that lattice thermal conductivity accurately models the thermal conductivity of non-metallic materials. For metallic materials, electron-phonon interactions also need to be considered to accurately calculate thermal conductivity, which is beyond the scope of this skill.

1. Prerequisites

• The appropriate MLIP wrapper must be available (MACEWrapper, MatGLWrapper, or FAIRCHEMWrapper).
• matcalc, phonopy, and phono3py must be installed in the relevant conda environment.

Required Patch for phono3py ≥ 3.x

phono3py 3.x renamed ConductivityRTA.kappa_TOT_RTA to .kappa. Apply the following one-line fix in matcalc/src/matcalc/_phonon3.py: