Accelerating vacancy diffusion calculations by a DFT informed modified gaussian process regression method: A case study of austenitic 316 stainless steel

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Implementing natural neighbour interpolation implies the construction of a geometric Voronoi diagram, however this is not strictly the case. Since the Delaunay triangulation is the dual graph of the Voronoi diagram, all the information needed to perform natural neighbour interpolation is already implicit within the triangulation itself. Algorithms to determine natural neighbours from the Delaunay triangulation can be found in several papers within the literature[4][5]. Unfortunately the relative complexity of natural neighbour interpolation means that it is slower than barycentric interpolation by a considerable margin.

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