Recent developments in modeling binary alloy surface segregation: Low index planes, steps, kinks, and chemisorption

Surface segregation from gold alloys

“…For most gold alloys, segregation in the selvedge region is neither observed (75) nor predicted (14,24). For example, the theory of Kumar (24) predicts no appreciable segregation beyond the second layer, while the model of King and Donnelly (14) predicts appreciable segregation only up to the second layer and at most an effect only up to the third layer.…”

Kinetic Monte Carlo simulation of surface segregation in Pd–Cu alloys

“…A (13 Â 13 Â 13) grid generated using Monkhorst-Pack [43] scheme for the Brillouin zone integration and 400 eV cutoff energy were used in calculation using VASP code [44,45]. It is known that the bond energies on the topmost layer are 14e17% stronger than the corresponding ones in bulk, and the ones for bonds formed between the top-layer and the subsurface are 7e9% stronger [46,47]. Our simulations show that within the above given range of the bond strength differences between the top and bulk atoms the maximum deviation of top layer Cu fraction is less than 0.01.…”

Etude de la ségrégation superficielle dans les alliages de substitution par la méthode de Monte Carlo. I. Aspects généraux

“…de Monte Carlo [1][2][3]. Nous nous sommes toujours limitds a des applications haute temp6rature par rapport a d'6ventuels points critiques.…”

“…Une caract6risation complete du phenomene de segregation de surface implique la connaissance des compositions superficielles et 6galement la connaissance de 1'arrangement des atomes en surface. A 1'heure actuelle un certain nombre de publications ont abord6 de fagon assez complete ce type de probl6me [1][2][3]. Par consequent nous avons seulement voulu verifier quelques propri6t6s sur 1'alliage binaire concernant plus particuli6rement la distribution de taille des amas de surface.…”