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Showing 1 to 1 of 1 for “"groud-state electron density"”.
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Atomistic modelling of precipitation in Ni-base superalloys
… methods of molecular dynamics (MD) and density functional theory (DFT). In the first part of this work we develop robust Bayesian classifiers to identify the $\gamma^{\prime}$ phase in large scale simulation boxes at high temperatures around 1500 K. We observe significant \gamma^{\prime} …