Modeling of the interface formation during CuO deposition on Al(111) substrate: linking material design and elaboration process parameters through multi-levels approach

• Published in: Modelling and simulation in materials science and engineering Vol. 25; no. 6; pp. 64005 - 64021
• Main Authors: Guiltat, M, Salles, N, Brut, M, Landa, G, Richard, N, Vizzini, S, Hémeryck, A
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.09.2017
• Series: Focus on MMM 2016
• Subjects: atomic scale calculations; Chemical Physics; Chemical Sciences; Condensed Matter; design; growth; interface; kinetics; Material chemistry; Materials Science; multi-level modeling; nanostructuring; or physical chemistry; Physics; Theoretical and
• ISSN: 0965-0393; 1361-651X
• DOI: 10.1088/1361-651X/aa7bbc

In this paper, we use a multi-levels modeling approach to describe the elaboration of directly integrated energetic materials. The deposition of copper oxide on aluminum substrate is described. Atomic scale calculations are first conducted to identify local mechanisms involved during the growth of CuO on Al(111). These atomic scale data are then used to parameterize a macroscopic code, inspired on a kinetic Monte Carlo methodology dedicated to simulate vapor like deposition process. The objective is to establish the link between the microstructure of materials and the way they are achieved, i.e. the process parameters such as temperature and gas pressure. This work is conducted in the context of the integration of nano-structured energetic thermites used as micro energy source in microelectronic devices. We show that the temperature of the deposition process appears as the driving parameter to tailor the thickness of interfacial layers.