mp-707645/Na2Ca3B5H2S2ClO18/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-707645.tar.gz

Harmonic properties

../../_images/fig_bandos_pr4264.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5930.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo4264.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1843.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1843.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x3, supercell: 1x1x1

../../_images/fig_kappa3533.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1871.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1833.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1832.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1833.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1833.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24077.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3534.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times7564.png — (b) Computation time