mp-559871-2/AlF3/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-559871-2.tar.gz

Equation of state

../../_images/fig_bm3991.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7694.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo7694.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3217.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3217.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x10, supercell: 2x1x1

../../_images/fig_kappa6092.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3258.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 2x1x2 — q-mesh: 10x10x10, supercell: 2x1x2

../../_images/fig_kappa6093.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3259.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3189.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3188.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3189.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3188.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc27457.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6094.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times13591.png — (b) Computation time