mp-754979/Y3AlO6/anharm

Space group: Cmc2_1 (36)
Link: Materials Project
Download: mp-754979.tar.gz

Equation of state

../../_images/fig_bm1786.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3630.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3630.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1628.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1628.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x13, supercell: 1x1x2

../../_images/fig_kappa3131.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1649.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 2x1x2 — q-mesh: 10x10x13, supercell: 2x1x2

../../_images/fig_kappa3132.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1650.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1618.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1617.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1618.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1618.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23447.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3133.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6314.png — (b) Computation time