ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Ab initio investigation of diamond coatings on steel

A. Böhner, R. Janisch, A. Hartmaier.

Scripta Materialia, 60, 504-507, (2009)

An ab initio density functional theory case study of a Cr/CrCx/diamond adhesive layer system as it occurs in diamond-coated steel has been performed. We present bulk properties of chromium, chromium carbides of different stochiometries, and diamond. Certain phases were selected to model Cr/CrCx and CrCx/diamond interfaces. These are characterized by their work of separation, taking into account the influence of superimposed stresses and strains. The results show a systematic dependency of the characteristic quantities on the C concentration in the carbide.

DOI: 10.1016/j.scriptamat.2008.11.042
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