<div>
<div>
<div>
<p>Plutonium-based materials are vital for use as nuclear fuels and as portable power
sources for space vehicles. However, elucidating their sensitivity to hydriding corrosion
represents an extreme challenge due to the toxicity of Pu as well as its anomalous magnetic properties. In this work, we develop a spin-lattice model of plutonium–plutonium
dihydride (Pu–PuH2) phase equilibrium that retains the accuracy of density functional
theory (DFT) while yielding many orders of magnitude improvement in computational
efficiency. Using Monte Carlo and free energy sampling algorithms, we compute a
number of Pu–PuH2 equilibrium properties that are difficult to probe experimentally,
including equilibrium pressures and phase compositions at room temperature and the
PuH2 heat of formation. Our method will have particular impact on these types of
materials studies, where there is a strong need for computationally efficient approaches
to bridge time and length scale gaps between quantum calculations and experiments.
</p>
</div>
</div>
</div>
Spin-lattice model for cubic crystals
