Monte Carlo calculations of thermodynamic properties of alloys in the case of the surrounded atom model

Journal Article · Tue Jan 01 00:00:00 EST 1985 · Acta Metall.; (United States)

DOI:https://doi.org/10.1016/0001-6160(85)90222-6· OSTI ID:5266127

Bichara, C; Bergman, C; Mathieu, J -C

Monte Carlo calculations are carried out to give exact values of some thermodynamic properties of alloys. The calculations are performed within the framework of the surrounded atom model the main assumptions of which are: quasilattice structure of the alloy, nearest neighbour interactions, description of the configuration in terms of ''surrounded atoms''. The results are then compared wit those obtained using current approximations: the Bragg-Williams treatment and the quasichemical treatment. This work enables the authors to generalize the previous conclusions drawn in the study of the regular solution model. In every case, whatever the sign of the interactions (ordering or clustering tendency) Monte Carlo calculations yield a local order that both approximations fail to reproduce. In order to compare the calculations with experimental data, Cowley's short range order parameter is calculated by Monte Carlo and by the approximate methods (the parameters of the surrounded atom model are derived from thermodynamic data). The Monte Carlo values compare better than the quasichemical ones with the data obtained by X-ray or neutron diffraction in three actual systems.

• Research Organization: Centre de Thermodynamique et de Microcalorimetrie du CNRS 26, rue du 141e RIA, 13003 Marseille
• OSTI ID: 5266127
• Journal Information: Acta Metall.; (United States), Vol. 33:1
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALLOYS
ATOMIC MODELS
THERMODYNAMIC PROPERTIES
CONFIGURATION INTERACTION
CRYSTAL LATTICES
MONTE CARLO METHOD
NEUTRON DIFFRACTION
ORDER PARAMETERS
X-RAY DIFFRACTION
COHERENT SCATTERING
CRYSTAL STRUCTURE
DIFFRACTION
MATHEMATICAL MODELS
PHYSICAL PROPERTIES
SCATTERING
360104* - Metals & Alloys- Physical Properties