A Novel Pseudo‐Ion Approach in Classical MD Simulation: A Case Study on (U0.8Pu0.2)O2 Mixed Oxide

Authors: Basak, Chandra Bhanu; Kolokol, Alexander S.; Wakai, F.

Source: Journal of the American Ceramic Society, Volume 95, Number 4, 1 April 2012 , pp. 1435-1439(5)

Publisher: Wiley-Blackwell

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Abstract:

In the present study a novel pseudo‐ion concept is introduced in the context of classical molecular dynamics simulation. It has been shown here that this approach can successfully predict the thermo‐physical and thermo‐mechanical properties of solid solution of two isostructural compounds. (U0.8Pu0.2)O2 mixed oxide is taken as the model system to demonstrate the proposed model. Various physical properties of (U0.8Pu0.2)O2 has been calculated which match the experimentally obtained data reasonably well.

Document Type: Research Article

DOI: http://dx.doi.org/10.1111/j.1551-2916.2012.05074.x

Publication date: April 1, 2012

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