70 lines
2.4 KiB
Plaintext
70 lines
2.4 KiB
Plaintext
This package contains the commands needed to calculate x-ray and
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electron diffraction intensities based on kinematic diffraction
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theory. Detailed discription of the computation can be found in the
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following works:
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Coleman, S.P., Spearot, D.E., Capolungo, L. (2013) Virtual
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diffraction analysis of Ni [010] symmetric tilt grain boundaries,
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Modelling and Simulation in Materials Science and Engineering, 21
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055020. doi:10.1088/0965-0393/21/5/055020
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Coleman, S.P., Sichani, M.M., Spearot, D.E. (2014) A computational
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algorithm to produce virtual x-ray and electron diffraction patterns
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from atomistic simulations, JOM, 66 (3), 408-416.
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doi:10.1007/s11837-013-0829-3
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Coleman, S.P., Pamidighantam, S. Van Moer, M., Wang, Y., Koesterke, L.
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Spearot D.E (2014) Performance improvement and workflow development
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of virtual diffraction calculations, XSEDE14,
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doi:10.1145/2616498.2616552
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User-diffraction includes:
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1) compute_xrd : calculate x-ray diffraction intensities as a
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scattering angle (2theta)
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2) compute_xrd_consts.h : coefficients used for x-ray atomic
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scattering factors listed by element
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3) compute saed : calculate 3D diffraction intensities for the
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purpose of creating selected area electron
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diffraction patterns
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4) compute_xrd_consts.h : coefficients used for electron atomic
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scattering factors listed by element
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3) fix saed/vtk : writes 3D diffraction intensity data calculated
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with "compute saed" in vtk format
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See the doc pages for these commands for detailed usage instructions.
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There are example scripts for using this package in
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examples/PACKAGES/diffraction.
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---------------------------------
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AUTHOR INFORMATION:
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The person who created this package is Shawn P. Coleman
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(scolema3 at gmail.com) while at the University of
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Arkansas. Contact him directly if you have questions.
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Co-Author: Douglas Spearot (University of Arkansas)
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---------------------------------
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Thanks for contributions, support and testing goes to
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Sudhakar Pamidighantam (National Center for Supercomputing Applications)
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Mark Van Moer (National Center for Supercomputing Applications)
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Yang Wang (Pittsburgh Supercomputing Center)
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Lars Koesterke (Texas Advanced Computing Center)
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Eric Homer (Brigham Young University)
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---------------------------------
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VERSION: 2016-07-15
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