This package contains the commands neeed to calculate x-ray and electron diffraction intensities based on kinematic diffraction theory. Detailed discription of the computation can be found in the following works:

Coleman, S.P., Spearot, D.E., Capolungo, L. (2013) Virtual diffraction analysis of Ni [010] symmetric tilt grain boundaries, Modelling and Simulation in Materials Science and Engineering, 21 055020. doi:10.1088/0965-0393/21/5/055020

Coleman, S.P., Sichani, M.M., Spearot, D.E. (2014) A computational algorithm to produce virtual x-ray and electron diffraction patterns from atomistic simulations, JOM, 66 (3), 408-416. doi:10.1007/s11837-013-0829-3

Coleman, S.P., Pamidighantam, S. Van Moer, M., Wang, Y., Koesterke, L. Spearot D.E (2014) Performance improvement and workflow development of virtual diffraction calculations, XSEDE14, doi:10.1145/2616498.2616552

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User-diffraction includes:

1. compute_xrd : calculate x-ray diffraction intensities as a scattering angle (2theta)

2. compute_xrd_consts.h : coefficients used for x-ray atomic scattering factors listed by element

3. compute saed : calculate 3D diffraction intensities for the purpose of creating selected area electron diffraction patterns

4. compute_xrd_consts.h : coefficients used for electron atomic scattering factors listed by element

3. fix saed/vtk : writes 3D diffraction intensity data calculated with "compute saed" in vtk format

See the doc pages for these commands for detailed usage instructions.

There are example scripts for using this package in examples/USER/diffraction.

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AUTHOR INFORMATION:

The person who created this package is Shawn P. Coleman (shawn.p.coleman8.ctr at mail.mil) while at the University of Arkansas. Contact him directly if you have questions.

Co-Author: Douglas Spearot (University of Arkansas)

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Thanks for contributions, support and testing goes to

Sudhakar Pamidighantam (National Center for Supercomputing Applications) Mark Van Moer (National Center for Supercomputing Applications) Yang Wang (Pittsburgh Supercomputing Center) Lars Koesterke (Texas Advanced Computing Center) Eric Homer (Brigham Young University)

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VERSION: 2016-07-15