Details of New Synthetic dataset for developing Structure-Property Linkages

  • Details of structure dataset obtained from Yuksel (GT) can be found in this paper
  • Structure dataset for cubic polycrystal is chosen (Cu)
  • 3-D Microstructure is of size 21x21x21 with cyrstal orientation associated with each voxel
  • 222 orientations on surface of Fundamental zone were chosen
  • Total 3600 microstructures, 1200 each of random, delta and equiaxed
  • FEM elastic deformation simulations were done on 3600 microstructures to simulate uniaxial strain with periodic boundary conditions
  • Property data (Elastic stiffness) will be calculated from simulation results

222 selected orientations for cubic polycrystal

Reason for discarding binning

  • Binning of Fundamental Zone leads to large number of discrete local states for orientations
  • Indicator basis function is not compact for representing orientations
  • Continuous basis function is needed for compact representation of orientations

2-point statistics from EBSD data using binning

Building microstructure function using GSH basis (continuous basis function) for computing 2-point statistics

  • Generalized Spherical Harmonics (GSH) [1-4] to represent orientation distribution function over the Fundamental zone
  • GSH provides compact representaion of orientations

Visualization of the Fourier Coefficients in Real Space

Test-case for Fiber microstructure (Cross Section)

Slice of 3-D microstructure

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Cross term

For Random microstructure

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Cross term

Current issues and Futue work

  • Redundancy in the fourier coefficients
  • Performing PCA
  • Calculation of elastic stiffness from simulation results
  • Develop structure-property linkages using regression

References

  • [1] http://www.sciencedirect.com/science/article/pii/S1359645414006235
  • [2] http://www.sciencedirect.com/science/article/pii/S1359645414005394
  • [3] Texture analysis in Materials Science, H.J. Bunge, 1993
  • [4] Microstructure-sensitive Design for Performance Optimization (2013), Authors: Brent L. Adams, Surya Kalidindi, David T. Fullwood