A simple descriptor for energetics at fcc-bcc metal interfaces

TL;DR

This paper introduces a new, user-friendly method for calculating interface energies at fcc-bcc metal interfaces, revealing dependencies on work function differences, d electron count, and d band position.

Contribution

A novel interface energy calculation method that overcomes numerical issues and reveals key electronic factors influencing interface energetics.

Findings

Interface energy depends on work function difference and d electron count.

Greater deformation observed in fcc crystals compared to bcc.

Interface energy correlates with d band position in bcc metals.

Abstract

We have developed a new and user-friendly interface energy calculation method that avoids problems deriving from numerical differences between bulk and slab calculations, such as the number of k points along the direction perpendicular to the interface. We have applied this to 36 bcc-fcc metal interfaces in the (100) orientation and found a clear dependence of the interface energy on the difference between the work functions of the two metals, on the one hand, and the total number of d electrons on the other. Greater mechanical deformations were observed in fcc crystals than in their bcc counterparts. For each bcc metal, the interface energy was found to follow the position of its d band, whereas the same was not observed for fcc.