mp-5005/Mg3B2O6/anharm

Space group: Pnnm (58)
Link: Materials Project
Download: mp-5005.tar.gz

Harmonic properties

../../_images/fig_bandos_pr10225.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10225.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4122.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4122.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x13x8, supercell: 2x2x1

../../_images/fig_kappa7771.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4177.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4084.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4083.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4084.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4083.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29976.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7772.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17688.png — (b) Computation time