Theoretical investigation of chemical and morphological ordering in PdcCu1c clusters

C. Mottet, G. Tréglia, and B. Legrand
Phys. Rev. B 66, 045413 – Published 25 July 2002
PDFExport Citation

Abstract

We present a theoretical study of PdcCu1c clusters from a few hundred to a few thousand of atoms, using Monte Carlo simulations and quenched molecular dynamics. This is performed within tight-binding many-body potentials, the tight-binding Ising model and the second moment approximation, which properly account for chemical and structural changes at transition-metal surfaces. The respective stabilities of the fcc, bcc, and icosahedral cluster shape are discussed in terms of competition or synergy between surface segregation and bulk ordering. Besides a finite-size effect on surface segregation, due to the limited quantity of matter, we show that chemical ordering can induce some geometrical frustrations and enhance the stability of “stoichiometric” clusters, the composition of which is strongly size dependent. Finally, it is found that chemical ordering leads to morphological transitions at equiconcentration.

  • Received 20 November 2001

DOI:https://doi.org/10.1103/PhysRevB.66.045413

©2002 American Physical Society

Authors & Affiliations

C. Mottet and G. Tréglia*

  • CRMC2—CNRS, Campus de Luminy, Case 913, F-13288 Marseille Cedex 9, France

B. Legrand

  • SRMP-DMN, CEA Saclay, F-91191 Gif-sur-Yvette Cedex, France

  • *The CRMC2 is also associated with the Universities of Aix-Marseille II and III.

References (Subscription Required)

Click to Expand
Issue

Vol. 66, Iss. 4 — 15 July 2002

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×