The Behaviour of Single Atoms of Molybdenum in Urania.
Computer simulation techniques are used to investigate the behaviour of single atoms of Mo in UO2+-x. In UO2-x, Mo is calculated to be present as neutral atoms in bound Schottky trio sites. InUO+2, most of the Mo is calculated to be in isolated uranium vacancy sites with Mo ionization increasing with the O/U ratio. The behaviour near stoichiometric composition is more complex and is found to be very sensitive to changes in O/U ratio. An approximation to the free energy change associated with Mo incorporation in urania is plotted as a function of O/U ratio and Mo concentration. Although this plot is found to be in agreement with the observed insoluble character of Mo in urania, at high O/U ratios and very low Mo concentrations, Mo in solution may be preferred over Mo in the gaseous state.
NICOLL Steven;
MATZKE Hj.;
GRIMES R.W.;
CATLOW C.R.A.;
1996-10-16
JRC13703
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