Computational study of metal/ceramic interfacial adhesion and barriers to shear displacement

Document Type

Article

Publication Date

10-1-2019

Abstract

First principles density functional theory calculations were performed to understand the electronic and atomistic factors governing adhesion and resistance to shear for simple metal/ceramic interfaces. The work of adhesion and two-dimensional generalized stacking fault energies were calculated and examined for the 9 interfaces resulting from the combination of three metals (Cu, Ti, and Cr) with three ceramics (TiN, VN, and CrN). It was found that minimizing the lattice mismatch between metal and ceramic was an important factor for maximizing adhesion and barriers to shear, especially a few metal layers away from the chemical interface. Electron or charge density was found to be a good descriptor of shear barrier heights between metal layers (typical of shear displacement away from the chemical interface), while not very good for nitrogen-metal bonds (typical of the chemical interface). Cu/ceramic interfaces in particular were more stable when they were in semi-coherent interfacial configurations, but the barriers to shear were usually smaller than for coherent configurations, which is attributed to the complex nature of atomic interfacial shear movement resulting from the greater diversity of atomic environments and interactions.

Publication Source (Journal or Book title)

Computational Materials Science

First Page

104

Last Page

115

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