Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia
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DOI: 10.1021/acsomega.1c02411
Abstract: In this work, a set of density-functional tight-binding (DFTB) parameters for the Zr–Zr, Zr–O, Y–Y, Y–O, and Zr–Y interactions was developed for bulk and surface simulations of ZrO2 (zirconia), Y2O3 (yttria), and yttria-stabilized zirconia (YSZ)… read more here.
Keywords: zirconia yttria; zirconia; density functional; functional tight ... See more keywords