Tutorials

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The tutorials include introductions to concepts of Allen-Feldman diffusivity, Bond-Network Entropy and Disorder Linewidth.

Throughout the tutorials we will use structures that were created and used in a research environment, and discussed in scientific publications. Specifically:

  • the structures of irradiated graphite used in diffusivity and disorder linewidth tutorials can be found at the following link: https://doi.org/10.24435/materialscloud:jm-cg. If you use these structures of irradiated graphite in your research, you should cite both Iwanowski et al. [T1] and Farbos et al. [T2].

  • the structure of silica glass used in the bond-network entropy tutorial can be found at the following link: https://doi.org/10.24435/materialscloud:3k-v7. If you use this structure in your research, you should cite both Simoncelli et al. [T3] and Erhard et al. [T4].

[T1]

Kamil Iwanowski, Gábor Csányi, and Michele Simoncelli. Bond-Network Entropy Governs Heat Transport in Coordination-Disordered Solids. Physical Review X, 15(4):041041, December 2025. URL: https://link.aps.org/doi/10.1103/w4p6-b9mp (visited on 2025-12-12), doi:10.1103/w4p6-b9mp.

[T2]

Baptiste Farbos, Helen Freeman, Trevor Hardcastle, Jean-Pierre Da Costa, Rik Brydson, Andrew J. Scott, Patrick Weisbecker, Christian Germain, Gérard L. Vignoles, and Jean-Marc Leyssale. A time-dependent atomistic reconstruction of severe irradiation damage and associated property changes in nuclear graphite. Carbon, 120:111–120, August 2017. URL: https://www.sciencedirect.com/science/article/pii/S0008622317304542 (visited on 2023-05-24), doi:10.1016/j.carbon.2017.05.009.

[T3]

Michele Simoncelli, Daniele Fournier, Massimiliano Marangolo, Etienne Balan, Keevin Béneut, Benoit Baptiste, Béatrice Doisneau, Nicola Marzari, and Francesco Mauri. Temperature-invariant crystal–glass heat conduction: From meteorites to refractories. Proceedings of the National Academy of Sciences, 122(28):e2422763122, July 2025. URL: https://www.pnas.org/doi/10.1073/pnas.2422763122 (visited on 2025-07-21), doi:10.1073/pnas.2422763122.

[T4]

Linus C. Erhard, Jochen Rohrer, Karsten Albe, and Volker L. Deringer. A machine-learned interatomic potential for silica and its relation to empirical models. npj Computational Materials, 8(1):90, April 2022. URL: https://www.nature.com/articles/s41524-022-00768-w (visited on 2026-04-23), doi:10.1038/s41524-022-00768-w.