First stages of silicon oxidation with the activation relaxation technique

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.
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https://hal-emse.ccsd.cnrs.fr/emse-00828905
Contributor : Anna Fraczkiewicz <>
Submitted on : Friday, May 31, 2013 - 5:13:48 PM
Last modification on : Wednesday, April 17, 2019 - 12:15:34 PM

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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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