Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles

A. Arya; Emily A. Carter

doi:10.1063/1.1565323

Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles

A. Arya, Emily A. Carter

Research output: Contribution to journal › Article › peer-review

196 Scopus citations

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	https://doi.org/10.1063/1.1565323
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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10.1063/1.1565323

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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.",

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AU - Carter, Emily A.

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N2 - 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.

AB - 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.

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Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles

Abstract

All Science Journal Classification (ASJC) codes

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