Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5425406 | Surface Science | 2007 | 7 Pages |
Abstract
Properties of the Cr(1Â 0Â 0)/Fe(1Â 0Â 0) and Cr(1Â 1Â 0)/Fe(1Â 1Â 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 (1Â 0Â 0) and (1Â 1Â 0) abrupt interfaces is predicted to be â¼5.4Â 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.
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Physical and Theoretical Chemistry
Authors
Donald F. Johnson, D.E. Jiang, Emily A. Carter,