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.
ZELLER Ph.;
SALANNE M.;
KONINGS Rudy;
BENES O.;
2009-06-05
AMER INST PHYSICS
JRC52476
0021-9606,
https://publications.jrc.ec.europa.eu/repository/handle/JRC52476,
10.1063/1.3097550,
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