mp-686748/Ca2Al2SiH2O8/anharm

Space group: Aea2 (41)
Link: Materials Project
Download: mp-686748.tar.gz

Equation of state

../../_images/fig_bm2485.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5035.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5035.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2135.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2135.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 5x9x9, supercell: 1x1x1

../../_images/fig_kappa4091.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2167.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2122.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2121.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2122.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2122.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24840.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4092.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times8987.png — (b) Computation time