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Showing 1 to 2 of 2 for “"semi-empirical potentials"”.
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Calculations of the elastic constants of crystals as functions of pressure with applications to quartz and cristobalite
… for a crystal of any symmetry with a variety of potentials, elastic constant calculations were completed for both quartz and cristobalite using the potentials derived by Lasaga and Gibbs (1987, 1988), Tsuneyuki et al. (1988), van Beest et al. (1990) and Boisen and Gibbs (1993). Among the four …
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Atomistic modelling of precipitation in Ni-base superalloys
… work we develop a method for the training of empirical interatomic potentials to capture more elements in the alloy system. We focus on the embedded atom method (EAM) and use the Ni-Al system as a test case. Recently, empirical potentials have been developed based on results from DFT which …