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Title: Order-disorder transition temperatures and concentration dependence of the heat of formation via quantum approximate methods
Authors: Schurmans, Maarten ×
Luyten, Jan
Creemers, Claude
Bozzolo, Guillermo #
Issue Date: Aug-2005
Publisher: Published by the American Physical Society through the American Institute of Physics
Series Title: Physical Review B, Condensed Matter and Materials Physics vol:72 pages:64202
Abstract: Model calculations combining the Monte Carlo method and a suitable energy model are widely used to complement experiments in order to gain insight on solid-state properties. One such energy model, the Bozzolo-Ferrante-Smith method for alloys, balances accuracy with simplicity in order to describe a wide range of materials. When combined with Monte Carlo simulations, it is seen that in cases of large lattice mismatch between the alloy components the method is bound to overestimate ordering tendencies, translating into deviations in the corresponding order-disorder transition temperatures. In this paper, the method is extended to take localized strain into account, thus improving its range of application to systems with arbitrary lattice mismatch and providing accurate estimates of order-disorder transition temperatures, heats of formation, and equilibrium lattice parameters.
ISSN: 2469-9950
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Chemical Engineering - miscellaneous
Process Engineering for Sustainable Systems Section
Bio- & Chemical Systems Technology, Reactor Engineering and Safety Section
Sustainable Chemical Process Technology TC, Technology Campus De Nayer Sint-Katelijne-Waver
Sustainable Chemical Process Technology TC
× corresponding author
# (joint) last author

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