mp-866375/TiFe2Ge/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-866375.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1604.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1604.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all956.png — (a) Grüneisen parameters

../../_images/fig_gruneisen956.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 20x20x20, supercell: 4x3x3

../../_images/fig_kappa1854.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size966.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime949.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates948.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency949.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp949.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21437.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1855.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2409.png — (b) Computation time