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- W2587722665 abstract "A multiscale approach was used to study the properties of point defects in uranium mononitride (UN). In this work we used combination of several methods: ab initio calculations; molecular dynamics simulations with a new interatomic potential; thermodynamic model. Density functional theory (DFT) calculations are used for fitting of the parameters of the angular-dependent interatomic potential, as well as for evaluation of the defects formation and migration energies. Molecular dynamics (MD) simulations are applied to analyze what migration/formation mechanisms are activated at finite temperatures and to calculate diffusion coefficients of point defects. The thermodynamic model for description of concentrations and diffusivities for point defects in non-stoichiometric UN1+x is proposed." @default.
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- W2587722665 date "2017-01-01" @default.
- W2587722665 modified "2023-09-27" @default.
- W2587722665 title "Multi-scale model for point defects behaviour in uranium mononitride" @default.
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- W2587722665 doi "https://doi.org/10.1088/1742-6596/781/1/012044" @default.
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