Abstract
Computer simulation techniques are used to investigate the behaviour of single atoms of Mo in UO 2± x . In UO 2− x , Mo is calculated to be present as neutral atoms in bound Schottky trio sites. In UO 2+ x , most of the Mo is calculated to be in isolated uranium vacancy sites with Mo ionisation 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.
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