mp-21231-2/FeSn2C6N6/anharm

Space group: P-3 (147)
Link: Materials Project
Download: mp-21231-2.tar.gz

Equation of state

../../_images/fig_bm6648.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13313.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13313.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5608.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5608.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x13, supercell: 2x2x2

../../_images/fig_kappa10537.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5672.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5553.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5552.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5553.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5552.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212955.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10538.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22442.png — (b) Computation time