mp-15543-2/NaLiZrSi6O15/anharm

Space group: Cmce (64)
Link: Materials Project
Download: mp-15543-2.tar.gz

Equation of state

../../_images/fig_bm7157.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14285.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18684.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo14285.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6084.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6084.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 1x1x2 — q-mesh: 6x6x7, supercell: 1x1x2

../../_images/fig_kappa11445.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6162.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6023.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6022.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6023.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6022.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213913.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times23859.png — (a) Computation time