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- W3080131105 abstract "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 because of the toxicity of Pu as well as their anomalous magnetic properties. In this work, we develop a lattice gas model of plutonium–plutonium dihydride (Pu–PuH2) phase equilibrium that retains the accuracy of density functional theory, 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 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." @default.
- W3080131105 created "2020-09-01" @default.
- W3080131105 creator A5029940031 @default.
- W3080131105 creator A5049262848 @default.
- W3080131105 date "2020-08-26" @default.
- W3080131105 modified "2023-09-27" @default.
- W3080131105 title "Quantum Accurate Prediction of Plutonium–Plutonium Dihydride Phase Equilibrium Using a Lattice Gas Model" @default.
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- W3080131105 doi "https://doi.org/10.1021/acs.jpcc.0c04869" @default.
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