mp-5026/MgSiO3/anharm

Space group: Pbcn (60)
Link: Materials Project
Download: mp-5026.tar.gz

Harmonic properties

../../_images/fig_bandos_pr10231.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10231.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4125.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4125.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x8x13, supercell: 1x1x2

../../_images/fig_kappa7777.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4180.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4087.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4086.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4087.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4086.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29982.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7778.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17696.png — (b) Computation time