mp-11918/CaBe2N2/anharm

Space group: I4/mcm (140)
Link: Materials Project
Download: mp-11918.tar.gz

Equation of state

../../_images/fig_bm7728.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr16487.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20881.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo16486.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7134.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7134.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x15, supercell: 2x2x1

../../_images/fig_kappa13450.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7220.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7068.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7067.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7068.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7067.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216062.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13451.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26991.png — (b) Computation time