mp-25-2/N2/anharm

Space group: Pa-3 (205)
Link: Materials Project
Download: mp-25-2.tar.gz

Equation of state

../../_images/fig_bm91.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr351.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo351.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all241.png — (a) Grüneisen parameters

../../_images/fig_gruneisen241.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa474.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size244.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime240.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates239.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency240.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp240.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc358.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa475.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times559.png — (b) Computation time