Ab initio molecular dynamics of Al irradiation-induced processes during Al{sub 2}O{sub 3} growth
Abstract
Al bombardment induced structural changes in {alpha}-Al{sub 2}O{sub 3} (R-3c) and {gamma}-Al{sub 2}O{sub 3} (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 {gamma}-Al{sub 2}O{sub 3}(001) subplantation of impinging Al causes significantly larger irradiation damage and hence larger mobility as compared to {alpha}-Al{sub 2}O{sub 3}. Consequently, fast diffusion along {gamma}-Al{sub 2}O{sub 3}(001) gives rise to preferential {alpha}-Al{sub 2}O{sub 3}(0001) growth, which is consistent with published structure evolution experiments.
- Authors:
-
- Materials Chemistry, RWTH Aachen University, D-52056 Aachen (Germany)
- Plasma and Coatings Physics Division, Linkoeping University, SE-58183 Linkoeping (Sweden)
- Publication Date:
- OSTI Identifier:
- 21518326
- Resource Type:
- Journal Article
- Journal Name:
- Applied Physics Letters
- Additional Journal Information:
- Journal Volume: 98; Journal Issue: 11; Other Information: DOI: 10.1063/1.3570650; (c) 2011 American Institute of Physics; Journal ID: ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM OXIDES; DIFFUSION; EV RANGE; EVOLUTION; ION BEAMS; IRRADIATION; MOBILITY; MOLECULAR DYNAMICS METHOD; PHASE TRANSFORMATIONS; SOLIDS; ALUMINIUM COMPOUNDS; BEAMS; CALCULATION METHODS; CHALCOGENIDES; ENERGY RANGE; OXIDES; OXYGEN COMPOUNDS
Citation Formats
Music, Denis, Nahif, Farwah, Friederichsen, Niklas, Schneider, Jochen M, and Sarakinos, Kostas. Ab initio molecular dynamics of Al irradiation-induced processes during Al{sub 2}O{sub 3} growth. United States: N. p., 2011.
Web. doi:10.1063/1.3570650.
Music, Denis, Nahif, Farwah, Friederichsen, Niklas, Schneider, Jochen M, & Sarakinos, Kostas. Ab initio molecular dynamics of Al irradiation-induced processes during Al{sub 2}O{sub 3} growth. United States. https://doi.org/10.1063/1.3570650
Music, Denis, Nahif, Farwah, Friederichsen, Niklas, Schneider, Jochen M, and Sarakinos, Kostas. 2011.
"Ab initio molecular dynamics of Al irradiation-induced processes during Al{sub 2}O{sub 3} growth". United States. https://doi.org/10.1063/1.3570650.
@article{osti_21518326,
title = {Ab initio molecular dynamics of Al irradiation-induced processes during Al{sub 2}O{sub 3} growth},
author = {Music, Denis and Nahif, Farwah and Friederichsen, Niklas and Schneider, Jochen M and Sarakinos, Kostas},
abstractNote = {Al bombardment induced structural changes in {alpha}-Al{sub 2}O{sub 3} (R-3c) and {gamma}-Al{sub 2}O{sub 3} (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 {gamma}-Al{sub 2}O{sub 3}(001) subplantation of impinging Al causes significantly larger irradiation damage and hence larger mobility as compared to {alpha}-Al{sub 2}O{sub 3}. Consequently, fast diffusion along {gamma}-Al{sub 2}O{sub 3}(001) gives rise to preferential {alpha}-Al{sub 2}O{sub 3}(0001) growth, which is consistent with published structure evolution experiments.},
doi = {10.1063/1.3570650},
url = {https://www.osti.gov/biblio/21518326},
journal = {Applied Physics Letters},
issn = {0003-6951},
number = 11,
volume = 98,
place = {United States},
year = {Mon Mar 14 00:00:00 EDT 2011},
month = {Mon Mar 14 00:00:00 EDT 2011}
}
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