mp-553875-2/Zr2SN2/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-553875-2.tar.gz

Equation of state

../../_images/fig_bm4623.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9201.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9201.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3672.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3672.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa6939.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3720.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3638.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3637.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3638.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3637.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28963.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6940.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times16046.png — (b) Computation time