mp-9619-2/ThFe4P12/anharm

Space group: Im-3 (204)
Link: Materials Project
Download: mp-9619-2.tar.gz

Equation of state

../../_images/fig_bm388.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1167.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1167.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all722.png — (a) Grüneisen parameters

../../_images/fig_gruneisen722.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x11, supercell: 1x1x1

../../_images/fig_kappa1410.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size731.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime720.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates719.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency720.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp720.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21033.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1411.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1751.png — (b) Computation time