mp-17349-2/Na3In2P3O12/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-17349-2.tar.gz

Equation of state

../../_images/fig_bm7140.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14255.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18653.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo14255.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6065.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6065.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 1x1x2 — q-mesh: 8x8x11, supercell: 1x1x2

../../_images/fig_kappa11413.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6143.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6004.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6003.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6004.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6003.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213883.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times23815.png — (a) Computation time