mp-23155/Ar/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-23155.tar.gz

Harmonic properties

../../_images/fig_bandos_pr12922.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12922.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5363.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5363.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 20x20x20, supercell: 3x3x3

../../_images/fig_kappa10074.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5427.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5311.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5310.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5311.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5310.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3305.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10075.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times21863.png — (b) Computation time