journal article·2005-06

Transformations among CE-CVM model parameters for multicomponent systems

B. Nageswara Sarma, Shrikant Lele

Bulletin of Materials Science· Volume 28· Issue 3
Publisher page

Abstract

In the development of thermodynamic databases for multicomponent systems using the cluster expansion-cluster variation methods, we need to have a consistent procedure for expressing the model parameters (CECs) of a higher order system in terms of those of the lower order subsystems and to an independent set of parameters which exclusively represent interactions of the higher order systems. Such a procedure is presented in detail in this communication. Furthermore, the details of transformations required to express the model parameters in one basis from those defined in another basis for the same system are also presented.
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Research context

OpenAlex topics: Theoretical and Computational Physics · Advanced Chemical Physics Studies · Advanced Physical and Chemical Molecular Interactions

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