Phono3py

Optional dependency

Phono3pyAnalyzer requires the phono3py extra.

uvpip

uv add "materialsframework[phono3py]"

pip install "materialsframework[phono3py]"

Computes third-order (anharmonic) force constants and uses them to solve for lattice thermal conductivity.

from ase.build import bulk
from materialsframework.analysis import Phono3pyAnalyzer
from materialsframework.calculators import RandomCalculator

struct = bulk("Si", "diamond", a=5.43, cubic=True)
calc = RandomCalculator()

phono3py = Phono3pyAnalyzer(calculator=calc)
res = phono3py.calculate(struct)

print(res["kappa"])  # lattice thermal conductivity tensor, W/(m*K)

See Theory for the derivation, or the API Reference for the full parameter list.