First stages of silicon oxidation with the activation relaxation technique

Patrick Ganster 1, 2, * Laurent Karim Beland 3 Normand Mousseau 3
* Auteur correspondant
1 MPI-ENSMSE - Département Mécanique physique et interfaces
2 LCG-ENSMSE - UMR 5146 - Laboratoire Claude Goux
3 RQMP - Regroupement Québécois sur les Matériaux de Pointe
Abstract : Using the ART NOUVEAU method, we study the initial stages of silicon oxide formation. After validating the method's parameters with the characterization of point defects diffusion mechanisms in pure Stillinger-Weber silicon, which allows us to recover some known results and to detail vacancy and self-interstitial diffusion paths, the method is applied onto a system composed of an oxygen layer deposited on a silicon substrate. We observe the oxygen atoms as they move rapidly into the substrate. From these ART NOUVEAU simulations, we extract the energy barriers of elementary mechanisms involving oxygen atoms and leading to the formation of an amorphouslike silicon oxide. We show that the kinetics of formation can be understood in terms of the energy barriers between various coordination environments.
Keywords : MOLECULAR-DYNAMICS SIMULATION POINT-DEFECTS SURFACE INTERFACE SYSTEMS SI INTERSTITIALS DIFFUSION SI(001) OXYGEN
Type de document :
Article dans une revue
Physical Review B : Condensed matter and materials physics, American Physical Society, 2012, 86 (7), pp.075408. 〈10.1103/PhysRevB.86.075408〉
Domaine :
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https://hal-emse.ccsd.cnrs.fr/emse-00828905
Contributeur : Anna Fraczkiewicz <>
Soumis le : vendredi 31 mai 2013 - 17:13:48
Dernière modification le : lundi 19 mars 2018 - 22:38:02

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Patrick Ganster, Laurent Karim Beland, Normand Mousseau. First stages of silicon oxidation with the activation relaxation technique. Physical Review B : Condensed matter and materials physics, American Physical Society, 2012, 86 (7), pp.075408. 〈10.1103/PhysRevB.86.075408〉. 〈emse-00828905〉

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