mp-556870/MgAl2O4/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-556870.tar.gz

Harmonic properties

../../_images/fig_bandos_pr8319.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo8319.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3390.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3390.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 18x18x9, supercell: 4x1x1

../../_images/fig_kappa6413.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3434.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3359.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3358.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3359.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3358.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28081.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6414.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times14618.png — (b) Computation time