mp-733604/Ba2Mg3H10/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-733604.tar.gz

Equation of state

../../_images/fig_bm2012.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4071.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5457.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo4071.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1815.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1815.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 1x2x2 — q-mesh: 9x9x11, supercell: 1x2x2

../../_images/fig_kappa3485.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1843.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1805.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1804.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1805.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1805.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23884.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times7071.png — (a) Computation time