mp-4077-2/CdC2N2/anharm

Space group: P-43m (215)
Link: Materials Project
Download: mp-4077-2.tar.gz

Equation of state

../../_images/fig_bm5173.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10325.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10325.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4165.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4165.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa7852.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4220.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4126.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4125.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4126.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4125.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3254.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7853.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17830.png — (b) Computation time