Title: Density Functional Theory, Molecular Dynamics, and Differential Scanning Calorimetry Study of the RbF¿CsF Phase Diagram
Citation: JOURNAL OF CHEMICAL PHYSICS vol. 130 p. 134716
Publication Year: 2009
JRC N°: JRC52476
ISSN: 0021-9606
URI: http://publications.jrc.ec.europa.eu/repository/handle/JRC52476
DOI: 10.1063/1.3097550
Type: Articles in periodicals and books
Abstract: A multiscale modeling approach is developed to compute the phase diagram of the RbF¿CsF binary system. The mixing enthalpies of the Rb,CsF solid and liquid solutions are evaluated using density functional theory and classical molecular dynamics calculations, respectively. For the solid solution, 18 different configurations are studied with density functional theory and the surrounded atom model is applied in order to compute the configurational partition function. We also measure the solidus and liquidus equilibria using differential scanning calorimetry. Finally the RbF¿CsF phase diagram is constructed using the calculated excess free enthalpies of the solid and liquid solutions and a very good agreement with our experimental data is found.
JRC Directorate:Nuclear Safety and Security

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