mp-24402-2/CaAlSiHO5/anharm

Space group: P2_12_12_1 (19)
Link: Materials Project
Download: mp-24402-2.tar.gz

Equation of state

../../_images/fig_bm6146.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12405.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16678.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo12405.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5155.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5155.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x10x8, supercell: 2x2x1

../../_images/fig_kappa9695.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5215.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5104.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5103.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5104.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5103.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212104.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9696.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times21076.png — (b) Computation time