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

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

Metal carbide ceramics offer potential as protective coatings for steels. Here we report a pseudopotential-based density functional (DFT) investigation of one such coating, wherein we predict the atomic structure, bonding, and the ideal work of adhesion (Wadideal) of the interface between a TiC(100)...

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Veröffentlicht in:The Journal of chemical physics 2003-05, Vol.118 (19), p.8982-8996
Hauptverfasser: Arya, A., Carter, Emily A.
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Carter, Emily A.
description Metal carbide ceramics offer potential as protective coatings for steels. Here we report a pseudopotential-based density functional (DFT) investigation of one such coating, wherein we predict the atomic structure, bonding, and the ideal work of adhesion (Wadideal) of the interface between a TiC(100) coating and a bcc Fe(110) substrate. Calibration of the DFT approximations used yields TiC and Fe bulk properties in reasonable agreement with experiment. Subsequent characterization of the low-index TiC and Fe surfaces reveals that all surfaces retain near bulk termination, in agreement with experiment. Stabilities of both TiC and Fe surfaces increase with their packing densities, i.e., (110)
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A mixture of metallic and covalent bonding dominates across the interface, due to significant C p-Fe d interaction and somewhat less pronounced Ti d-Fe d mixing; the latter is found to decrease with increasing coating thickness, but reaches a saturation value for 3-ML-thick coating. The asymptotic value of Wadideal for the TiC(100)/Fe(110) interface is predicted to be ∼2.56 J/m2 and is reached for a 3-ML-thick coating of TiC on Fe. 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title Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles
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