Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/62063
Type: Artigo de periódico
Title: Nonphysical thermodynamical phases in L1(2) intermetallic alloys from semiempirical tight-binding potentials
Author: Michelon, MF
Antonelli, A
Abstract: We have calculated energies of antiphase boundaries (APB) and stacking faults for the face-centered cubic L1(2) structured Ni3Al, Cu3Au, and Au3Cu compounds. The calculations were performed using widely employed semiempirical potentials, which are derived from the second-moment approximation of a tight-binding model, and adopting different parameterizations for these potentials found in the literature. Our calculations show that the energies of all the APB's on the (001) plane are lower than that of the L1(2) ordered alloy. In addition, we performed metropolis Monte Carlo simulations allowing the interchange of atoms and verified that the system chooses spurious low energy APB configurations. These results indicate that the thermodynamically stable phase obtained using these potentials is not the experimentally verified L1(2) phase at low temperatures. This is a relevant result because in all situations where ordering is allowed to change, the physical description using these potentials is expected to fail. (C) 2007 Elsevier B.V. All rights reserved.
Subject: tight-binding empirical potentials
antiphase boundaries
stacking faults
Monte Carlo simulations
L1(2) alloys
nanoscale materials
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.commatsci.2007.06.009
Date Issue: 2008
Appears in Collections:Unicamp - Artigos e Outros Documentos

Files in This Item:
File Description SizeFormat 
WOS000254463100010.pdf233.11 kBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.