mp-754478-2/HfZrO4/anharm

Space group: Cmmm (65)
Link: Materials Project
Download: mp-754478-2.tar.gz

Equation of state

../../_images/fig_bm1880.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3875.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3875.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1755.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1755.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x22, supercell: 2x2x3

../../_images/fig_kappa3376.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1782.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 2x2x4 — q-mesh: 14x14x22, supercell: 2x2x4

../../_images/fig_kappa3377.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1783.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1745.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1744.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1745.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1745.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23688.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3378.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6695.png — (b) Computation time