mp-11917/MgBe2N2/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-11917.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16486.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16485.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7133.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7133.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 25x25x14, supercell: 3x3x2

../../_images/fig_kappa13448.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7219.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7067.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7066.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7067.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7066.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216061.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13449.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26990.png — (b) Computation time