A simple descriptor for energetics at fcc-bcc metal interfaces.
We develop a new and user-friendly method for calculating interface energies from first-principles. Our approach avoids problems that derive from the numerical differences between bulk and slab calculations, such as the number of k-points along the direction perpendicular to the interface. We apply this to 36 bcc-fcc metal interfaces in the (100) orientation, and we find a clear dependence of the interface energy both on the difference between the work functions of the two metals on the one hand, and the total number of 3d electrons on the other. For each bcc metal, the interface energy was found to follow the position of its 3d-band, whereas this trend is not observed for the fcc metal.
Publisher URL: http://arxiv.org/abs/1802.02957
DOI: arXiv:1802.02957v1
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