mp-559642/CaZrAl9BO18/anharm

Space group: P6_3/m (176)
Link: Materials Project
Download: mp-559642.tar.gz

Harmonic properties

../../_images/fig_bandos_pr7645.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10734.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo7645.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3202.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3202.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x8, supercell: 1x1x2

../../_images/fig_kappa6063.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3243.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3174.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3173.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3174.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3173.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc27408.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6064.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times13509.png — (b) Computation time