Berlin 2018 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 30: Interfaces
MM 30.3: Talk
Wednesday, March 14, 2018, 10:45–11:00, H 0107
A simple descriptor for energetics at fcc-bcc metal interfaces — •Linda Angela Zotti1,2, Stefano Sanvito2, and David D O’ Regan2 — 1Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, 28049 Madrid, Spain — 2School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2, Ireland
We developed a new and user-friendly method to calculate interface energies which 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 applied it to 36 bcc-fcc metal systems 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. Mechanical deformation was observed more in the fcc crystal than in the bcc counterpart. For each bcc metal, the interface energy was found to follow the position of its d- band, whereas the same was not observed for the fcc.