mp-12441-2/CaAl2O4/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-12441-2.tar.gz

Equation of state

../../_images/fig_bm7634.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15626.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15625.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6750.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6750.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x25x6, supercell: 1x4x1

../../_images/fig_kappa12712.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6830.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6684.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6683.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6684.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6683.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215221.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12713.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25799.png — (b) Computation time