Abstract
Usually, Cluster Variation Method calculations are performed at constant chemical potentials for the purpose of obtaining phase diagrams. However, it is sometimes useful to perform Cluster Variation Method calculations at constant composition in a single phase domain to look at the evolution of thermodynamic data and site occupations with temperature. This method allows also the comparison with results obtained with other models or using various Cluster Variation Method approximations. The resolution of the free energy minimization can be performed using the Natural Iteration Method initiated by Kikuchi or the Newton-Raphson procedure. When the Natural Iteration Method is used, it is necessary to introduce Lagrange parameters to take the constraints into account: normalization equations and fixed composition. These Lagrange parameters are related to the chemical potentials of the constituents. Some results obtained in binary and ternary systems possessing either bcc or fcc structure are shown, particularly the evolution of the free energy and the sites occupations with temperature and composition are displayed.
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© 1996 Plenum Press, New York
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Colinet, C. (1996). Cluster Variation Method Calculations in Binary and Ternary bcc or fcc Phases. In: Morán-López, J.L., Sanchez, J.M. (eds) Theory and Applications of the Cluster Variation and Path Probability Methods. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-0419-7_19
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DOI: https://doi.org/10.1007/978-1-4613-0419-7_19
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