mp-697331/Mg2NiH4/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-697331.tar.gz

Harmonic properties

../../_images/fig_bandos_pr4686.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4686.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2033.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2033.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x12, supercell: 1x2x1

../../_images/fig_kappa3895.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2062.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2020.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2019.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2020.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2020.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24497.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3896.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times8299.png — (b) Computation time