iGB5DOF

Drop-in replacement for Bulatov, Reed, Kumar (BRK) function, GB5DOF.m. We provide a higher fidelity and more versatile iGB5DOF.m where "i" s

iGB5DOF

Drop-in replacement for Bulatov, Reed, Kumar (BRK) function GB5DOF.m. We provide a higher fidelity and more versatile, dubbed iGB5DOF.m where i stands for "improved". Requires mdl.mat to be accessible on the path, or you can generate mdl.mat yourself on-the-fly. See iGB5DOF_example.m for details and usage. Note that this is a port of the interp5DOF package which provides a great deal more flexibility in using custom datasets, adjusting parameters, and using various machine learning models. This one is hardcoded to the Ni Olmsted GBs, similar to GB5DOF.m.

Citing

1. Baird, S. G.; Homer, E. R.; Fullwood, D. T.; Johnson, O. K. Five Degree-of-Freedom Property Interpolation of Arbitrary Grain Boundaries via Voronoi Fundamental Zone Framework. Computational Materials Science 2021, 200, 110756. https://doi.org/10.1016/j.commatsci.2021.110756.
2. Chesser, I., Francis, T., De Graef, M., & Holm, E. A. (2020). Learning the Grain Boundary Manifold: Tools for Visualizing and Fitting Grain Boundary Properties. Acta Materialia. https://doi.org/10.2139/ssrn.3460311
3. Francis, T., Chesser, I., Singh, S., Holm, E. A., & De Graef, M. (2019). A geodesic octonion metric for grain boundaries. Acta Materialia, 166, 135–147. https://doi.org/10.1016/j.actamat.2018.12.034