mp-640075/FeSiGe/anharm

Space group: Cmce (64)
Link: Materials Project
Download: mp-640075.tar.gz

Harmonic properties

../../_images/fig_bandos_pr5705.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5705.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2376.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2376.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x9, supercell: 1x2x1

../../_images/fig_kappa4534.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2407.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2361.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2360.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2361.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2361.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25502.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4535.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times10316.png — (b) Computation time