mp-23729-2/NaBeH3/anharm

Space group: Pm-3m (221)
Link: Materials Project
Download: mp-23729-2.tar.gz

Equation of state

../../_images/fig_bm6192.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12475.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16786.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo12475.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5176.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5176.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 21x21x21, supercell: 3x3x3

../../_images/fig_kappa9737.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5237.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 4x4x4 — q-mesh: 21x21x21, supercell: 4x4x4

../../_images/fig_kappa9738.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5238.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5125.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5124.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5125.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5124.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212174.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9739.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times21202.png — (b) Computation time