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Title
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Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential
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Author
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Abstract
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| A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films. |
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Language
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English
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Source (journal)
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Chemical physics letters. - Amsterdam, 1967, currens
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Publication
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Amsterdam
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2010
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ISSN
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0009-2614
[print]
1873-4448
[online]
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Volume/pages
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485
:4/6
(2010)
, p. 315-319
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ISI
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000273782600010
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Full text (Publisher's DOI)
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