mp-1182867/AlWO4/anharm

Space group: Cmmm (65)
Link: Materials Project
Download: mp-1182867.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16153.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16152.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7006.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7006.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x25, supercell: 2x2x3

../../_images/fig_kappa13192.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7088.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6940.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6939.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6940.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6939.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215748.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13193.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26564.png — (b) Computation time