mp-582161-2/K3Ta2Ag3Se8/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-582161-2.tar.gz

Equation of state

../../_images/fig_bm3447.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6499.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6499.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2656.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2656.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x7x6, supercell: 1x2x1

../../_images/fig_kappa5047.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2691.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 1x3x1 — q-mesh: 7x7x6, supercell: 1x3x1

../../_images/fig_kappa5048.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2692.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2632.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2631.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2632.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2631.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26289.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5049.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times11685.png — (b) Computation time