mp-23948/Rb3MgH5/anharm

Space group: I4/mcm (140)
Link: Materials Project
Download: mp-23948.tar.gz

Harmonic properties

../../_images/fig_bandos_pr12568.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12568.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5213.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5213.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x9x5, supercell: 2x2x1

../../_images/fig_kappa9806.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5275.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5162.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5161.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5162.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5161.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212266.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9807.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times21363.png — (b) Computation time