The theory of metal - ceramic interfaces

TLDR

Metal‑ceramic interface theory comprises complementary approaches, from thermodynamic models and image‑adhesion concepts to semi‑empirical tight‑binding and first‑principles DFT/HF calculations. The article reviews current theoretical calculations of metal‑ceramic interfaces, emphasizing electronic structure and adhesion. The review covers thermodynamic concepts of work of adhesion, compares cluster and periodic slab models, and highlights the most advanced calculations for metals on MgO and alumina. A consistent picture of bonding emerges, though significant numerical discrepancies persist.

Abstract

The theory of metal - ceramic interfaces is a collection of approaches which are complementary. They range from thermodynamic modelling based on empirical correlations, through the image model of adhesion, semi-empirical tight-binding calculations, to first-principles calculations based on applying the density functional theory or Hartree - Fock theory. This article reviews the present state of theoretical calculations, with particular reference to electronic structure and adhesion. A section on the thermodynamic background clarifies the concept of work of adhesion which is the goal of many calculations. Cluster models and periodic slabs have been considered, both self-consistent and non-self-consistent. The most sophisticated and complete calculations have been made for metals on MgO and alumina. There a consistent picture of the nature of the bonding has emerged, although there are still significant unexplained discrepancies in numerical values.