In this work we introduce the Voronoi fundamental zone octonion (VFZO) interpolation framework for grain boundary (GB) structure-property models and surrogates. The VFZO framework offers an advantage over other five degree-of-freedom (5DOF) based property interpolation methods because it is constructed as a point set in a Riemannian manifold. This means that directly computed Euclidean distances approximate the original octonion distance with significantly reduced computation runtime (∼7 CPU minutes vs. 153 CPU days for a 50000×50000 pairwise-distance matrix). This increased efficiency facilitates lower interpolation error through the use of significantly more input data. We demonstrate grain boundary energy (GBE) interpolation results for a non-smooth validation function and simulated bi-crystal datasets for Fe and Ni using four interpolation methods: barycentric interpolation, Gaussian process regression (GPR) or Kriging, inverse-distance weighting (IDW), and nearest neighbor (NN)interpolation. These are evaluated for 50000 random input GBs and 10000 random prediction GBs. The best performance was achieved with GPR, which resulted in a reduction of the root mean square error(RMSE) by 83.0% relative to RMSE of a constant, average model. Likewise, interpolation on a large, noisy, molecular statics (MS) Fe simulation dataset improves performance by 34.4 % compared to 21.2 %in prior work. Interpolation on a small, low-noise MS Ni simulation dataset is similar to interpolation results for the original octonion metric (57.6 % vs. 56.4 %). A vectorized, parallelized, MATLAB interpolation function (interp5DOF.m) and related routines are available in our VFZO repository (github.com/sgbaird-5dof/interp) which can be applied to any of the 32 crystallographic point groups1. The VFZO framework offers advantages for computing distances between GBs, estimating property values for arbitrary GBs, and modeling surrogates of computationally expensive 5DOF functions and simulations.



College and Department

Ira A. Fulton College of Engineering and Technology; Mechanical Engineering



Date Submitted


Document Type





Grain Boundary, Structure-Property Model, Interpolation, Octonion, Machine Learning



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