Environment-dependent interfacial strength using first principles thermodynamics: The example of the Pt-HfO2 interface

Abstract

A parameter-free, quantitative, first-principles methodology to determine the environmentdependent interfacial strength of metal-metal oxide interfaces is presented. This approach uses the notion of the weakest link to identify the most likely cleavage plane, and first principles thermodynamics to calculate the average work of separation as a function of the environment (in this case, temperature and oxygen pressure). The method is applied to the case of the Pt-HfO 2 interface, and it is shown that the computed environment-dependent work of separation is in quantitative agreement with available experimental data. V

The mechanical and electronic properties of Al/TiC interfaces alloyed by Mg, Zn, Cu, Fe and Ti: First-principles study

“…However, interfaces with impurity atoms have seldom been simulated. A few calculations have been performed regarding the effects of alloying elements [22][23][24]. The effects of Re and Ru on Ni/Ni 3 Al interfaces have been investigated [25].…”