Surface Segregation Maps Derived from Tight-Binding Ising Model
| Periodical | Solid State Phenomena (Volumes 172 - 174) |
|---|---|
| Main Theme | Solid-Solid Phase Transformations in Inorganic Materials |
| Edited by | Yves Bréchet, Emmanuel Clouet, Alexis Deschamps, Alphonse Finel and Frédéric Soisson |
| Pages | 1008-1015 |
| DOI | 10.4028/www.scientific.net/SSP.172-174.1008 |
| Citation | Jean Marc Roussel et al., 2011, Solid State Phenomena, 172-174, 1008 |
| Online since | June, 2011 |
| Authors | Jean Marc Roussel, Guy Tréglia, Bernard Legrand |
| Keywords | Ising Model, Surface Segregation, Transition Metal Alloy |
| Price | US$ 28,- |
Surface segregation in transition metals can be analysed within a generalised Ising model,derived from Tight-Binding electronic structure calculations, which identifies three driving forces:the difference in surface energy and atomic volume between the two components and their tendencyto order or phase separate in the bulk. Using this ”three effects” rule, we present here general mapswhich predict the tendency of the solute metal element to segregate (or not) at the surface of a metalmatrix, for the 702 solute/matrix systems that can be formed with transition metal elements. Ourpredictions compare fairly well to the existing ab initio calculations and experimental data availableon these systems. The few exceptions, which mainly concern given matrix elements are discussed indetails.
