Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory
نویسندگان
چکیده
Properties of the Cr(100)/Fe(100) and Cr(110)/Fe(110) interfaces are investigated with spin-polarized density functional theory within the generalized gradient approximation (DFT-GGA) for electron exchange and correlation. Contrary to earlier predictions for a monolayer of Cr on bulk Fe, we find intermixing of Cr and Fe at the interface of thick films to be endothermic; hence here we focus on characterizing abrupt, unalloyed interfaces. The ideal work of adhesion for both the (100) and (110) abrupt interfaces is predicted to be 5.4 J/m. We propose that this anomalously strong adhesion between heterogeneous interfaces is derived from significant spin correlations and d–d bonding at the interface. 2006 Elsevier B.V. All rights reserved.
منابع مشابه
STRUCTURE, BONDING, AND ADHESION OF MATERIALS INTERFACES WITH DENSITY FUNCTIONAL THEORY: Cr/Fe, SiC/Fe, MoSi2/Ni
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