mp-754382-2/He/anharm

Space group: P6/mmm (191)
Link: Materials Project
Download: mp-754382-2.tar.gz

Equation of state

../../_images/fig_bm1874.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3857.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3857.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1743.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1743.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 25x25x26, supercell: 5x5x6

../../_images/fig_kappa3353.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1770.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1733.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1732.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1733.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1733.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3186.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3354.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6664.png — (b) Computation time