mp-154/N2/anharm

Space group: Pa-3 (205)
Link: Materials Project
Download: mp-154.tar.gz

Equation of state

../../_images/fig_bm77.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr324.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo324.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all224.png — (a) Grüneisen parameters

../../_images/fig_gruneisen224.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 12x12x12, supercell: 2x2x2

../../_images/fig_kappa440.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size227.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime223.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates222.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency223.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp223.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc356.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa441.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times526.png — (b) Computation time