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Structure, magnetism, and adhesion at Cr/Fe interfaces from density functional theory |
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| Authors: | Donald F Johnson Emily A Carter |
| Institution: | a Department of Chemistry, Princeton University, Princeton, NJ 08544, USA b Oak Ridge National Laboratory P.O. Box 2008, MS-6201, Oak Ridge, TN 37831, USA c Department of Mechanical and Aerospace Engineering and Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544-5263, USA |
| Abstract: | Properties of the Cr(1 0 0)/Fe(1 0 0) and Cr(1 1 0)/Fe(1 1 0) 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 (1 0 0) and (1 1 0) abrupt interfaces is predicted to be ∼5.4 J/m2. We propose that this anomalously strong adhesion between heterogeneous interfaces is derived from significant spin correlations and d-d bonding at the interface. |
| Keywords: | Metal-metal magnetic thin film structures Metal-metal interfaces Density functional calculations Adhesion Iron Chromium Coatings |
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