mp-415/IrN2/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-415.tar.gz

Harmonic properties

../../_images/fig_bandos_pr383.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo383.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all262.png — (a) Grüneisen parameters

../../_images/fig_gruneisen262.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x14x15, supercell: 3x2x2

../../_images/fig_kappa515.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size265.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime261.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates260.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency261.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp261.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2317.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa516.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times606.png — (b) Computation time