mp-27488-2/Ta3N5/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-27488-2.tar.gz

Equation of state

../../_images/fig_bm5940.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12118.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16210.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo12118.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5057.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5057.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x8, supercell: 3x1x1

../../_images/fig_kappa9519.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5116.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 3x2x1 — q-mesh: 15x15x8, supercell: 3x2x1

../../_images/fig_kappa9520.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5117.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5007.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5006.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5007.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5006.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211819.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9521.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times20532.png — (b) Computation time