Modelling the onset of oxide formation on metal surfaces from first principles
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Lucio Colombi Ciacchi
Abstract
The formation of ultrathin oxide layers on metal surfaces is a non-thermally-activated process which takes place spontaneously at very low temperatures within nanoseconds. This paper reports mechanistic details of the initial oxidation of bare metal surfaces, in particular Al(111) and TiN(001), as obtained by means of first-principles molecular dynamics modelling within the Density-Functional Theory. It is shown that the reactions of bare metal surfaces with O molecules take place according to a “hot-atom” dissociative mechanism which is triggered by the filling of the σ* antibonding molecular orbital and is characterised by a sudden release of a large amount of kinetic energy. This released energy provides a driving force for metal/oxygen place-exchange processes which are responsible for the onset of oxide formation at virtually 0 K and at oxygen coverages well below 1 monolayer (ML). Further simulations of the oxidation reactions reveal that a disordered ultrathin oxide forms on Al(111), whereas a rather ordered structure develops on TiN(001) following a selective oxidation process which leaves clusters of Ti vacancies in the TiN lattice underneath the oxide layer.
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© 2007, Carl Hanser Verlag, München
Articles in the same Issue
- Contents
- Contents
- Editorial
- Editorial
- Basic
- In-situ measurement of local strain partitioning in a commercial dual-phase steel
- Threshold strength and residual stress analysis of zirconia–alumina laminates
- Threshold strength prediction for laminar ceramics from bifurcated crack path simulation
- First observation of a hexagonal close packed metastable intermetallic phase between Cu and Al bilayer films
- Electric-field induced phase transition in a near-surface layer of a PbMg0.33Nb0.67O3-28% PbTiO3 (001) single-crystalline plate
- Modelling the onset of oxide formation on metal surfaces from first principles
- Applied
- Delamination of stiff islands patterned on stretchable substrates
- Crack formation in surface layers with strain gradients
- Theta-like specimens for measuring mechanical properties at the small-scale: effects of non-ideal loading
- Indentation response of single-crystalline GaAs in the nano-, micro-, and macroregime
- Self-assembly of high-performance multi-tube carbon nanotube field-effect transistors by ac dielectrophoresis
- Biphasic, but monolithic scaffolds for the therapy of osteochondral defects
- Review
- Recent advances in piezospectroscopy
- Notifications
- DGM News
Articles in the same Issue
- Contents
- Contents
- Editorial
- Editorial
- Basic
- In-situ measurement of local strain partitioning in a commercial dual-phase steel
- Threshold strength and residual stress analysis of zirconia–alumina laminates
- Threshold strength prediction for laminar ceramics from bifurcated crack path simulation
- First observation of a hexagonal close packed metastable intermetallic phase between Cu and Al bilayer films
- Electric-field induced phase transition in a near-surface layer of a PbMg0.33Nb0.67O3-28% PbTiO3 (001) single-crystalline plate
- Modelling the onset of oxide formation on metal surfaces from first principles
- Applied
- Delamination of stiff islands patterned on stretchable substrates
- Crack formation in surface layers with strain gradients
- Theta-like specimens for measuring mechanical properties at the small-scale: effects of non-ideal loading
- Indentation response of single-crystalline GaAs in the nano-, micro-, and macroregime
- Self-assembly of high-performance multi-tube carbon nanotube field-effect transistors by ac dielectrophoresis
- Biphasic, but monolithic scaffolds for the therapy of osteochondral defects
- Review
- Recent advances in piezospectroscopy
- Notifications
- DGM News
