Ab initio study of Ti0.5Al0.5N(001)—residual and environmental gas interactions
We have explored surface processes on Ti _0.5 Al _0.5 N(001) interacting with residual and environmental gases, namely O _2 , H _2 O and CO _2 , using ab initio molecular dynamics. Dissociative adsorption of O _2 occurs on Ti sites, which are unusual sites, as Al _2 O _3 is more stable than TiO _2 ....
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2013-01-01
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| Series: | New Journal of Physics |
| Online Access: | https://doi.org/10.1088/1367-2630/15/7/073004 |