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Ab initio molecular dynamics of Al irradiation-induced processes during Al2O3 growth

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5 Author(s)
Music, Denis ; Materials Chemistry, RWTH Aachen University, D-52056 Aachen, Germany ; Nahif, Farwah ; Sarakinos, Kostas ; Friederichsen, Niklas
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Al bombardment induced structural changes in α-Al2O3 (R-3c) and γ-Al2O3 (Fd-3m) were studied using ab initio molecular dynamics. Diffusion and irradiation damage occur for both polymorphs in the kinetic energy range from 3.5 to 40 eV. However, for γ-Al2O3(001) subplantation of impinging Al causes significantly larger irradiation damage and hence larger mobility as compared to α-Al2O3. Consequently, fast diffusion along γ-Al2O3(001) gives rise to preferential α-Al2O3(0001) growth, which is consistent with published structure evolution experiments.

Published in:

Applied Physics Letters  (Volume:98 ,  Issue: 11 )

Date of Publication:

Mar 2011

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