mp-30053/NaCN/anharm

Space group: Pmmn (59)
Link: Materials Project
Download: mp-30053.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11070.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11070.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4555.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4555.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 20x13x14, supercell: 4x2x3

../../_images/fig_kappa8595.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4610.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4511.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4510.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4511.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4510.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210793.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8596.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times18905.png — (b) Computation time