mp-9535-2/Al6Cd4TeO12/anharm

Space group: I-43m (217)
Link: Materials Project
Download: mp-9535-2.tar.gz

Equation of state

../../_images/fig_bm382.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1146.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1146.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all703.png — (a) Grüneisen parameters

../../_images/fig_gruneisen703.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x10, supercell: 1x1x1

../../_images/fig_kappa1372.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size712.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime701.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates700.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency701.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp701.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21012.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1373.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1722.png — (b) Computation time