An Improved CVM Entropy Functional for BCC Alloys (1105.0536v1)

Abstract: We explore the possibility of modifying the multiplicity of the basic cluster in the entropy functional used in the cluster variation method so that truncation errors owing to finite size of the basic cluster may be corrected. The numerical value of this multiplicity is found by requiring the modified CVM entropy functional (M-CVM) in the tetrahedron approximation for the body-centered cubic structure to yield the exact critical temperatures for ordering and phase separation. We demonstrate that very accurate values of the order parameter, correlation functions and the Gibbs function can be obtained for ordered and disordered phases at arbitrary composition and temperature with M-CVM approach by comparing the results with those for Monte Carlo simulations.