Développement d’une plateforme de simulation atomistique pour les procédés en phase vapeur par une approche multi-niveaux : Application au dépôt de CuO sur Al(111)

Mathilde Guiltat 1
1 LAAS-M3 - Équipe Modélisation Multi-niveaux des Matériaux
LAAS - Laboratoire d'analyse et d'architecture des systèmes [Toulouse]
Abstract : The aim of this thesis is to link materials microstructure and their macroscopic properties which are a very important technologic and scientific barrier, especially for material miniaturising, directly integrated and with improved specifications. Enabling this new material booming implies efforts in the development of new technological processes able to make mater deposition with atomic scale control. This can’t be done without a theoretical support in order to access to a fondamental understanding of material growth mechanisms. In this context, predictive modelling of deposition process is strategic, leading technologists toward advanced nanostructured materials conception. We choose the multi-scale approach to answer this problematic. First, an atomic scale study is done, using DFT, in order to measure local energies, mechanisms and structures. Then, those results are used as input parameters in a home made simulation tool using kinetic Monte Carlo. This tool is able to simulate systems with several tens of thousands atoms, during long simulation time, for low calculation time. The outputs are directly comparable to experimental data. In summary, we obtain an atomic grain texture tool, fitted with simulation platform, for an easy and intuitive use for the engineer. This tool is predictive and allows technologists to make predictive simulations, restricting cost and test in clean room. The aim is to set up a link between the atomic scale nanostructuration and the fabrication process, toward this user-friendly simulation platform. We suggest a model based on kinetic Monte Carlo, for the PVD deposition simulation of Al/CuO multilayered materials.
Document type :
Theses
Micro et nanotechnologies/Microélectronique. Université de Toulouse III - Paul Sabatier, 2016. Français
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Submitted on : Monday, March 6, 2017 - 3:31:24 PM
Last modification on : Thursday, January 11, 2018 - 2:09:18 AM

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  • HAL Id : tel-01483860, version 1

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Mathilde Guiltat. Développement d’une plateforme de simulation atomistique pour les procédés en phase vapeur par une approche multi-niveaux : Application au dépôt de CuO sur Al(111). Micro et nanotechnologies/Microélectronique. Université de Toulouse III - Paul Sabatier, 2016. Français. 〈tel-01483860〉

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