mp-699485/AlH12N3O15/anharm

Space group: Ia-3 (206)
Link: Materials Project
Download: mp-699485.tar.gz

Equation of state

../../_images/fig_bm2364.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4766.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4766.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2050.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2050.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x6x6, supercell: 1x1x1

../../_images/fig_kappa3928.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2079.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2037.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2036.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2037.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2037.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24577.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3929.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times8454.png — (b) Computation time