mp-14743/Ba3WN4/anharm

Space group: Pbca (61)
Link: Materials Project
Download: mp-14743.tar.gz

Harmonic properties

../../_images/fig_bandos_pr14522.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo14522.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6219.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6219.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x5x6, supercell: 2x1x1

../../_images/fig_kappa11701.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6297.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6158.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6157.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6158.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6157.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214141.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa11702.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24177.png — (b) Computation time