mp-3416/Na3AlF6/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-3416.tar.gz

Harmonic properties

../../_images/fig_bandos_pr10916.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10916.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4461.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4461.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x13x8, supercell: 2x2x1

../../_images/fig_kappa8428.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4516.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4418.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4417.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4418.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4417.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210642.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8429.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times18664.png — (b) Computation time