mp-2400/NaS/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-2400.tar.gz

Harmonic properties

../../_images/fig_bandos_pr13197.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13197.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5524.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5524.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 16x16x7, supercell: 3x3x2

../../_images/fig_kappa10374.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5589.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5471.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5470.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5471.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5470.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212853.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10375.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22283.png — (b) Computation time