mp-632291-2/H2/anharm

Space group: I4/mmm (139)
Link: Materials Project
Download: mp-632291-2.tar.gz

Equation of state

../../_images/fig_bm2763.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5629.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5629.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2352.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2352.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 28x28x28, supercell: 3x3x3

../../_images/fig_kappa4492.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2383.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2337.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2336.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2337.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2337.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3199.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4493.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times10163.png — (b) Computation time