mp-553875/Zr2SN2/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-553875.tar.gz

Harmonic properties

../../_images/fig_bandos_pr9200.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9200.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3671.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3671.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 20x20x11, supercell: 3x3x2

../../_images/fig_kappa6937.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3719.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3637.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3636.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3637.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3636.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28962.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6938.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times16045.png — (b) Computation time