Interface stabilization of Fe/Al(0 0 1) films by Ti interlayers - An ab-initio DFT study
- Author(s)
- Daniel Spisak, Juergen Hafner
- Abstract
The stabilization of the growth of near-perfect Fe layers on Al(0 0 1) by the deposition of a Ti interface layer has been investigated using ab-initio density-functional method. We find that Ti deposition on Al(0 0 1) leads to the formation of an Al3Ti surface alloy with strong Al-Ti and Ti-Ti bonds and hence an increased stiffness of the surface. As a consequence, a barrier against diffusion of Fe atoms into the Al substrate is formed. At a complete monolayer coverage of the Al3Ti/Al(0 0 1) surface, however, a subsurface position of the Fe layer is again energetically preferred. This demonstrates that the stabilizing effects of the Ti interfactant is of kinetic origin and vanishes at elevated temperatures. Œ 2005 Elsevier B.V. All rights reserved.
- Organisation(s)
- Computational Materials Physics
- Journal
- Surface Science
- Volume
- 582
- Pages
- 69-78
- No. of pages
- 10
- ISSN
- 0039-6028
- DOI
- https://doi.org/10.1016/j.susc.2005.03.005
- Publication date
- 2007
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 1030 Physics, Astronomy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/4b586fe1-2acb-4d49-99d3-147385799f48