mp-642847/Li4H6Ru/anharm

Space group: R-3c (167)
Link: Materials Project
Download: mp-642847.tar.gz

Equation of state

../../_images/fig_bm2658.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5450.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5450.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2265.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2265.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x12, supercell: 1x1x1

../../_images/fig_kappa4334.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2296.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2251.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2250.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2251.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2251.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25255.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4335.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times9868.png — (b) Computation time