API Phonons: Python Interfaces for Phonon Transport Modeling

TL;DR

API Phonons is a Python package that simplifies complex phonon transport modeling, enabling detailed simulations of thermal conductivity and ultrafast thermal responses using various computational methods and interfacing with multiple atomistic simulation tools.

Contribution

It introduces a flexible Python interface for phonon transport modeling, integrating multiple simulation packages and enabling advanced calculations of thermal properties and ultrafast dynamics.

Findings

Enabled extraction of force constants from arbitrary potentials

Predicted thermal conductivity using linear response theory

Modeled ultrafast thermal responses with Green's function approach

Abstract

API Phonons is a Python software package to predict the transport dynamics of heat-carrying phonons. Using the powerful syntax of Python, this package provides modules and functions interfacing between different packages for atomistic simulations, lattice dynamics, and phonon-phonon interaction calculations including LAMMPS, Quippy, Phonopy, and ShengBTE. API Phonons enabled complex phonon calculations, including (1) extracting harmonic and anharmonic force constants from arbitrary interatomic potentials, which can be used as inputs for solving Boltzmann transport equations; (2) predicting thermal conductivity using Kubo's linear response theory, which captures both quasiparticle transport and inter-band coherent transport; and (3) modeling of ultrafast pump-probe thermal responses using a Green's function approach based on mode-resolved phonon properties for studying ballistic, hydrodynamic, and diffusive transport dynamics. The package provides a flexible, easy-to-use, and extensive platform for modeling phonon transport physics through Python programming.