mp-24229-2/Na2CaH10C2O11/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-24229-2.tar.gz

Equation of state

../../_images/fig_bm6114.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12372.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16601.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo12372.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5146.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5146.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 1x2x1 — q-mesh: 10x10x7, supercell: 1x2x1

../../_images/fig_kappa9680.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5206.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5095.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5094.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5095.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5094.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212071.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times20993.png — (a) Computation time