Python implementation of the dislocation contrast factor calculation reported by Martinez-Garcia, Leoni, and Scardi. 1
For example calculations, see Examples
.
To run existing tests, execute tests/run_tests.bat
or individual tests/test_*.py
.
This is mostly linear algebra, so it's pretty fast. For some slopy profiling, run your favorite profiler on tests/profile_MLS.py
.
Well, just look at the test coverage. These are largely based on the discussion of the Stroh method given by Ting (ch. 5).2 So far, values computed for titanium disagree with ANZIC.3 Further, values computed for Forsterite (a-Mg2SiO4) disagree with this reported in Martinez-Garcia et al.1 The algebra is failing at some point I haven't understood.
- create a branch if desired
- clone repo to local drive
- navigate to the directory containing
~/pymls
- in command prompt, execute
pip install -e pymls
- I haven't tested to see if the installation will work on linux (it should)
- Python 3+
- numpy, scipy, matplotlib
Footnotes
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Martinez-Garcia, J., Leoni, M., & Scardi, P. (2009). A general approach for determining the diffraction contrast factor of straight-line dislocations. Acta Crystallographica Section A Foundations of Crystallography, 65(2), 109–119. https://doi.org/10.1107/S010876730804186X ↩ ↩2
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Ting, T. T. C. (1996). The Stroh Formalism. In Anisotropic Elasticity. Oxford University Press. https://doi.org/10.1093/oso/9780195074475.003.0008 ↩
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Borbély, A., Dragomir-Cernatescu, J., Ribárik, G., & Ungár, T. (2003). Computer program ANIZC for the calculation of diffraction contrast factors of dislocations in elastically anisotropic cubic, hexagonal and trigonal crystals. Journal of Applied Crystallography, 36(1), 160–162. https://doi.org/10.1107/S0021889802021581 ↩