This repository contains input and analysis scripts supporting the findings of Unearthing the foundational role of anharmonicity in heat transport in glasses, by A. Fiorentino, E. Drigo, S. Baroni and P. Pegolo.

Content:

• README.md: This file.
• article_figures: Folder containing data and scripts required to reproduce the figures in the article.
  • all_plots.ipynb: Jupyter notebook to reproduce the figures.
  • data: Folder with the data required to reproduce the figures in the article.
  • images: Figures output by all_plots.ipynb
  • APS.mplstyle: matplotlib style used to reproduce the figures.
• hydro_glass: Python package to compute the Vibrational Dynamical Structure Factors and other quantities. GitHub repository
• 1_aSi, 2_aSiC, 3_aSiO2: Material-specific folders.
  • MD: Molecular Dynamics inputs to generate the atomic configurations through melt-and-quench and the second and third-order interatomic force constants. The size of the sample is indicated by N, the number of times the inital crystalline cubic cell was replicated in each direction. N_atoms=N_basis*N**3. N_basis=8,8,24, respectively.
  • VDSF: Data to reproduce the VDSF using the hydro_glass code. For each size and sample it contains a sparse version of the Dynamical Matrix and the atomic configuration file replicated_atoms.xyz
  • kaldo: Inputs to compute the Allen-Feldman and Quasi-Harmonic Green-Kubo thermal conductivity using the kALDo code.