Abstract
Using a pseudopotential-based DFT-GGA method, bulk TiC, Fe, their low index surfaces, as well as one TiC/Fe interface were studied. Up to 3-ML-thick coatings of TiC on a five-layer-thick bcc Fe substrate were studied. Results indicate that TiC may be useful as an alternative, environmentally friendly coating for ferritic steels.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 8982-8996 |
| Number of pages | 15 |
| Journal | Journal of Chemical Physics |
| Volume | 118 |
| Issue number | 19 |
| DOIs | |
| State | Published - May 15 2003 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry
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