mp-2340/Na2O2/anharm

Space group: P-62m (189)
Link: Materials Project
Download: mp-2340.tar.gz

Equation of state

../../_images/fig_bm6597.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13190.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13190.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5518.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5518.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x16, supercell: 2x2x3

../../_images/fig_kappa10362.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5583.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5465.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5464.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5465.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5464.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212847.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10363.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22273.png — (b) Computation time