R. Opila, Thin films and interfaces in microelectronics: composition and chemistry as function of depth, Progress in Surface Science, vol.69, issue.4-6, pp.125-63, 2002.
DOI : 10.1016/S0079-6816(01)00049-1

P. Yang and J. Tarascon, Towards systems materials engineering, Nature Materials, vol.131, issue.7, p.560, 2012.
DOI : 10.1021/ja9024897

Y. Yang, D. Xu, and K. Zhang, Effect of nanostructures on the exothermic reaction and ignition of Al/CuOx based energetic materials, Journal of Materials Science, vol.77, issue.1, pp.1296-305, 2012.
DOI : 10.1070/RC2008v077n01ABEH003748

N. Manesh, S. Basu, and R. Kumar, Experimental flame speed in multi-layered nano-energetic materials, Combustion and Flame, vol.157, issue.3, pp.476-80, 2010.
DOI : 10.1016/j.combustflame.2009.07.011

K. Fichthorn and Y. Lin, A local superbasin kinetic Monte Carlo method, The Journal of Chemical Physics, vol.138, issue.16, p.164104, 2013.
DOI : 10.1021/jp2046307

M. Ma?ín, M. Kotrla, Y. B. Asta, M. Jahma, M. et al., Multiscale modeling of submonolayer growth for Fe/Mo (110), The European Physical Journal B, vol.4, issue.485, p.359, 2013.
DOI : 10.1007/s100510050395

M. Shirazi and S. Elliott, Cooperation between adsorbates accounts for the activation of atomic layer deposition reactions, Nanoscale, vol.17, issue.14, pp.6311-6319, 2015.
DOI : 10.1016/0021-9991(75)90060-1

M. Shirazi and S. Elliott, Multiple Proton Diffusion and Film Densification in Atomic Layer Deposition Modeled by Density Functional Theory, Chemistry of Materials, vol.25, issue.6, pp.878-89, 2013.
DOI : 10.1021/cm303630e

F. El-mellouhi, N. Mousseau, and L. Lewis, Kinetic activation-relaxation technique: An off-lattice self-learning kinetic Monte Carlo algorithm, Physical Review B, vol.30, issue.15, p.153202, 2008.
DOI : 10.1016/j.jnoncrysol.2006.01.117

L. Béland, P. Brommer, F. El-mellouhi, J. Joly, and N. Mousseau, Kinetic activation-relaxation technique, Physical Review E, vol.30, issue.4, p.46704, 2011.
DOI : 10.1103/PhysRevLett.74.1

A. Hémeryck, A. Estève, N. Richard, D. Rouhani, M. Landa et al., A kinetic Monte Carlo study of the initial stage of silicon oxidation: Basic mechanisms-induced partial ordering of the oxide interfacial layer, Surface Science, vol.603, issue.13, pp.2132-2139, 2009.
DOI : 10.1016/j.susc.2009.04.014

I. Deretzis, L. Magna, and A. , Simulating structural transitions with kinetic Monte Carlo: The case of epitaxial graphene on SiC, Physical Review E, vol.93, issue.3, p.33304, 2016.
DOI : 10.1063/1.4890974

K. Blobaum, A. Wagner, J. Plitzko, D. Van-heerden, D. Fairbrother et al., Investigating the reaction path and growth kinetics in CuOx/Al multilayer foils, Journal of Applied Physics, vol.63, issue.5, p.2923, 2003.
DOI : 10.1063/1.347417

C. Lanthony, M. Guiltat, J. Ducéré, A. Verdier, A. Hémeryck et al., Elementary Surface Chemistry during CuO/Al Nanolaminate-Thermite Synthesis: Copper and Oxygen Deposition on Aluminum (111) Surfaces, ACS Applied Materials & Interfaces, vol.6, issue.17, pp.15086-97, 2014.
DOI : 10.1021/am503126k

L. Marín, B. Warot-fonrose, A. Estève, Y. Chabal, A. Rodriguez et al., Cu Nanocrystals at the Interface of Aluminum-Based Reactive Nanolaminates to Lower Reaction Onset Temperature, ACS Applied Materials & Interfaces, vol.8, issue.20, pp.13104-13117, 2016.
DOI : 10.1021/acsami.6b02008

M. Guiltat, M. Brut, S. Vizzini, and A. Hémeryck, Dioxygen molecule adsorption and oxygen atom diffusion on clean and defective aluminum(111) surface using first principles calculations, Surface Science, vol.657, pp.79-89, 2017.
DOI : 10.1016/j.susc.2016.11.010

URL : https://hal.archives-ouvertes.fr/hal-01407658

C. Lanthony, J. Ducéré, D. Rouhani, M. Hémeryck, A. Estève et al., On the early stage of aluminum oxidation: An extraction mechanism via oxygen cooperation, The Journal of Chemical Physics, vol.137, issue.9, p.94707, 2012.
DOI : 10.1016/S0040-6090(02)00787-3

A. Kiejna and B. Lundqvist, First-principles study of surface and subsurface O structures at Al(111), Physical Review B, vol.82, issue.8, p.85405, 2001.
DOI : 10.1016/0039-6028(80)90144-2

G. Kresse and J. Hafner, molecular dynamics for liquid metals, Physical Review B, vol.41, issue.1, pp.558-61, 1992.
DOI : 10.1103/PhysRevB.41.1497

G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science, vol.6, issue.1, pp.15-50, 1996.
DOI : 10.1016/0927-0256(96)00008-0

G. Kresse and J. Furthmüller, total-energy calculations using a plane-wave basis set, Physical Review B, vol.2, issue.16, p.11169, 1996.
DOI : 10.1016/0927-0256(94)90105-8

G. Kresse and J. Hafner, molecular-dynamics simulation of the liquid-metal???amorphous-semiconductor transition in germanium, Physical Review B, vol.48, issue.20, p.14251, 1994.
DOI : 10.1103/PhysRevB.48.13115

J. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.80, issue.18, p.3865, 1996.
DOI : 10.1063/1.446965

H. Monkhorst and J. Pack, Special points for Brillouin-zone integrations, Physical Review B, vol.10, issue.12, p.5188, 1976.
DOI : 10.1016/0021-9991(72)90046-0

G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Physical Review B, vol.9, issue.3, p.1758, 1999.
DOI : 10.1103/PhysRevB.55.13479

G. Henkelman, B. Uberuaga, and H. Jónsson, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, The Journal of Chemical Physics, vol.13, issue.22, pp.9901-9905, 2000.
DOI : 10.1103/PhysRevLett.85.618

R. Stedman and G. Nilsson, Dispersion Relations for Phonons in Aluminum at 80 and 300??K, Physical Review, vol.126, issue.2, p.492, 1966.
DOI : 10.1103/PhysRev.126.1693

W. Desorbo and D. Turnbull, Kinetics of Vacancy Motion in High-Purity Aluminum, Physical Review, vol.2, issue.3, pp.560-563, 1959.
DOI : 10.1016/0001-6160(58)90173-1

D. King and J. Burke, The equilibrium vacancy concentration in an aluminium-copper alloy, Acta Metallurgica, vol.18, issue.2, pp.205-215, 1970.
DOI : 10.1016/0001-6160(70)90024-6

R. Simmons and R. Balluffi, Measurements of Equilibrium Vacancy Concentrations in Aluminum, Physical Review, vol.7, issue.1, pp.52-61, 1959.
DOI : 10.1016/0001-6160(59)90112-9

B. Guérard, H. Peisl, and R. Zitzmann, Equilibrium vacancy concentration measurements on aluminum, Applied physics, vol.42, issue.1, pp.37-43, 1974.
DOI : 10.1007/BF00892332

L. Messina, M. Nastar, T. Garnier, C. Domain, and P. Olsson, ) dilute alloys, Physical Review B, vol.80, issue.10, p.104203, 2014.
DOI : 10.2320/matertrans1989.31.255

E. Clouet, L. Laé, L. Épicier, W. Lefebvre, M. Nastar et al., Complex precipitation pathways in multicomponent alloys, Nature Materials, vol.95, issue.6, pp.482-490, 2006.
DOI : 10.1038/nmat1652

URL : https://hal.archives-ouvertes.fr/hal-00436115

P. Politi and J. Villain, Ehrlich-Schwoebel instability in molecular-beam epitaxy: A minimal model, Physical Review B, vol.76, issue.7, pp.5114-5143, 1996.
DOI : 10.1103/PhysRevLett.76.780

A. Benali, C. Lacaze-dufaure, and J. Morillo, Density functional study of copper segregation in aluminum, Surface Science, vol.605, issue.3-4, pp.341-50, 2011.
DOI : 10.1016/j.susc.2010.10.040

URL : https://hal.archives-ouvertes.fr/hal-00842550

H. Brune, J. Wintterlin, J. Trost, G. Ertl, J. Wiechers et al., Interaction of oxygen with Al(111) studied by scanning tunneling microscopy, The Journal of Chemical Physics, vol.14, issue.3, pp.2128-2176, 1993.
DOI : 10.1103/PhysRevLett.48.1544