Study on the Stability of Fe/Al2O3 Interface in Metal-Based Cermets Using Thermodynamic Modeling

Abstract

Iron-based cermet has the advantages of high-temperature resistance, low price, good performance, and so on. At present, most of the studies on cermets are focused on the measurement of macroscopic properties and optical microscopic characterization, while there are few microscopic studies on the interface structure. In this paper, based on density functional theory (DFT), the stability of the Fe/Al2O3 interface is studied, and the stability difference and interface formation mechanism of different end combinations are investigated. By calculating the surface energy, adhesion work, interface energy, density of states, charge density, differential charge density, and so on, it was concluded that the stability of the O-terminal interface was greater than that of the Al interface. It has a certain guiding role in the preparation of Fe/Al2O3 cermet materials.