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.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry