mp-976181/NaBH4/anharm

Space group: F-43m (216)
Link: Materials Project
Download: mp-976181.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1033.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1033.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all632.png — (a) Grüneisen parameters

../../_images/fig_gruneisen632.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 19x19x19, supercell: 1x1x1

../../_images/fig_kappa1230.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size640.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime630.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates629.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency630.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp630.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2901.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1231.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1548.png — (b) Computation time