mp-531265-2/Ca3B2N4/anharm

Space group: Pnnm (58)
Link: Materials Project
Download: mp-531265-2.tar.gz

Equation of state

../../_images/fig_bm4812.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9650.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9650.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3855.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3855.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x6x7, supercell: 2x1x1

../../_images/fig_kappa7268.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3904.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3820.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3819.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3820.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3819.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29411.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7269.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times16780.png — (b) Computation time