Surface segregation studied by low-energy ion scattering: experiment and numerical simulation

The changes in surface composition of metallic alloys caused by segregation can be very efficiently studied by low-energy ion scattering (LEIS) due to the specific surface sensitivity of this technique. Investigations of single-crystal surfaces of ordered alloys are of particular interest because they provide the possibility to investigate the interplay between segregation effects and the order-disorder phase transition when passing through the transition temperature. Exemplifying these effects for bimetallic alloys we consider in particular the CuAu-system.For the quantitative interpretation of energy and angle resolved LEIS intensity distributions we compare experimental results with those from numerical simulations using the MARLOWE code which we extended with a detailed trajectory analysis. This allows us to apply various discrimination criteria, such as number of collisions, distance of closest approach, identification of the scattering crystal layer, total path length, etc. On this basis structural effects, ion survival probabilities and the influence of thermal vibrations can be studied.We demonstrate this potential by using CuAu(1 0 0) as a special example. The scattering potential parameters were calibrated with elemental single crystals of known structures and the anisotropic Debye temperatures taken from the literature showed good agreement, neutralization was of minor importance in this case. Our procedure could be successfully used for the quantitative analysis of the composition of the first and second layer as a function of temperature. These results are in good agreement with theoretical predictions.