mp-29820/Ca3Al2N4/anharm

Space group: P2_12_12_1 (19)
Link: Materials Project
Download: mp-29820.tar.gz

Equation of state

../../_images/fig_bm5529.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11323.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11323.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4680.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4680.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x6x4, supercell: 2x1x1

../../_images/fig_kappa8833.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4737.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4636.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4635.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4636.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4635.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211039.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8834.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19324.png — (b) Computation time