Modélisation multiéchelle de la structuration des interfaces dans les nanothermites multicouches Al/CuO déposées en phase vapeur
type: Dataset
description: Among the diversity of energetic materials existing nowadays, nanothermites are widely studied and used thanks to their principal characteristic, the capacity to produce a great quantity of energy by the combustion of a small quantity of material. We chose to work with nanothermites as a stacking of aluminum and copper oxide nanofoils in order to maximize this energy density (theoretical value: 21 kJ/cm3) and then optimize the energetic yielding of the material for industrial applications. This multilayer arrangement is realised by a PVD process of sputtering type, classical or reactive. The Al and CuO layers being formed alternatively, one can always observe the formation of intermixing layers located at the interfaces, where the material is deposited directly on contact with the previous layer. These mixing zones are well identified visually but not chemically characterized: they are composed of aluminum, copper and oxygen in unknown proportions. These barrier layers are both a physical barrier to the species interdiffusion, key mechanism of the exothermic reaction, and a loss of reactive material. Thus the nanothermite has an increased stability in spite of its energetic performances, which is a problem for the reliability and reproducibility of the final material. Mastering the formation of these barrier layers, by understanding the mechanisms at play during the deposition process, is then an important stake towards the control of the reactivity of the Al/CuO multilayer nanothermites. In order to understand the progress of the mixing at the interfaces and to deduce the resulting structure of the mixed layer, we chose to use a modeling method, allowing us to study the matter at time and space scales experimentally unattainable. The present thesis is a work of multiscale modeling in the form of a two-part study, each corresponding to a different physical scale. We first consider the reactivity of an aluminum surface towards deposited copper oxide with the VASP cod…
issued: 2026-05-05T14:29:18.588838
language: fr
modified: 2026-05-05T14:29:18.588844
contact point: Organization
  fn: CCSD
keyword: dft
keyword: energetic-materials
keyword: infoeu-reposemanticsdoctoralthesis
keyword: kinetic-monte-carlo
keyword: materiaux-energetiques
keyword: modeling
keyword: modelisation
keyword: monte-carlo-cinetique
keyword: multiechelle
keyword: multiscale
keyword: spinanoengineering-sciences-physicsmicro-and-nanotechnologiesmicroelectronics
keyword: theses
landing page: https://theses.hal.science/tel-00979648

Modélisation multiéchelle de la structuration des interfaces dans les nanothermites multicouches Al/CuO déposées en phase vapeur
type: Distribution
format: HTML
issued: 2026-05-05T14:29:18.595521
modified: 2026-05-05T14:29:18.567459
access URL: https://theses.hal.science/tel-00979648

test_moissonnage_selune
type: Agent