mp-16164-2/Dy3Si3O10F/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-16164-2.tar.gz

Equation of state

../../_images/fig_bm7201.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14401.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18773.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo14401.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6144.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6144.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x6x6, supercell: 2x1x1

../../_images/fig_kappa11558.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6222.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6083.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6082.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6083.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6082.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214026.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa11559.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24002.png — (b) Computation time