Browsing School of Science, Technology and Engineering by Subject "superionic, empirical potential, molecular dynamics"

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Parameterized Empirical Potentials For BaF2 From Ab-Initio Methods Applied To The Study Of Superionic Transition Of C-BaF2

Nyawere, P.W.O. (Journal of Multidisciplinary Engineering Science and Technology (JMEST), 2018)

Potentials for BaF2 have been generated from the ab-initio methods and tested to determine its applicability in classical dynamics. The minimization process for this force field was stopped at 17% where forces, ...