mp-4077/CdC2N2/anharm

Space group: P-43m (215)
Link: Materials Project
Download: mp-4077.tar.gz

Harmonic properties

../../_images/fig_bandos_pr10324.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10324.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4164.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4164.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 11x11x11, supercell: 2x2x2

../../_images/fig_kappa7850.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4219.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4125.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4124.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4125.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4124.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3253.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7851.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17829.png — (b) Computation time