ABSTRACT
Electron and x-ray diffraction are well-established experimental methods used to explore the atomic scale structure of materials. In this work, a computational algorithm is presented to produce electron and x-ray diffraction patterns directly from atomistic simulation data. This algorithm advances beyond previous virtual diffraction methods by utilizing an ultra high-resolution mesh of reciprocal space which eliminates the need for a priori knowledge of the material structure. This paper focuses on (1) algorithmic advances necessary to improve performance, memory efficiency and scalability of the virtual diffraction calculation, and (2) the integration of the diffraction algorithm into a workflow across heterogeneous computing hardware for the purposes of integrating simulations, virtual diffraction calculations and visualization of electron and x-ray diffraction patterns.
- Willams, D.B., Carter, C.B. 2009 Transmission Electron Microscopy: A Textbook for Materials Science. Springer, New York, NY.Google Scholar
- Ungar, T. and Borbely, A. 1996. The effect of dislocation contrast on x-ray line broadening: A new approach to line profile analysis. Appl. Phys. Lett. 69, 3173--3175.Google ScholarCross Ref
- Meyer, K.E., Felcher, G.P., Sinha, S.K., Schuller, I.K. 1981. Models of diffraction from layered ultrathin coherent structures. J. Appl. Phys. 52, 6608--6610.Google ScholarCross Ref
- Bristowe, P.D., Sass, S.L. 1980. The atomic-structure of a large-angle {001} twist boundary in gold determined by a join computer modeling and x-ray-diffraction study. Acta Metall. 28, 575--588.Google ScholarCross Ref
- Budai, J., Bristowe, P.D., and Sass, S.L. 1983. The projected atomic-structure of a large-angle {001} sigma=5 twist boundary in gold: Diffraction analysis and theoretical predictions. Acta Metall. 31, 699--712.Google ScholarCross Ref
- Bristowe, P.D. and Balluffi, R.W. 1984. Effect of secondary relaxations on diffraction from high-sigma {001} twist boundaries. Surf. Sci. 144, 14--27.Google ScholarCross Ref
- Oh, Y. and Vitek, V. 1986. Structural multiplicity of sigma=5(001) twist boundaries and interpretation of x-ray-diffraction from these boundaries. Acta Metall. 34, 1941--1953.Google ScholarCross Ref
- Fitzsimmons, M.R. and Sass, S.L. 1988. Quantitative x-ray-diffraction study of the atomic-structure of the sigma=5 {001} twist boundary in gold. Acta Metall. 36, 3103--3122.Google ScholarCross Ref
- Brandstetter, S., Derlet, P.M., Van Petegem, S., and Van Swygenhoven, H. 2008. Williamson-Hall anisotropy in nanocrystalline metals: X-ray diffraction experiments and atomistic simulations. Acta Mater. 56, 165--176.Google ScholarCross Ref
- Stukowski, A., Markmann, J., Weissmüller, J. and Albe, K. 2009. Atomistic origin of microstrain broadening in diffraction data of nanocrystalline solids. Acta Mater. 57, 1648--1654.Google ScholarCross Ref
- Markmann, J., Yamakov, V. and Weissmüller, J. 2008. Validating grain size analysis from X-ray line broadening: A virtual experiment. Scr. Mater. 59, 15--18.Google ScholarCross Ref
- Markmann, J., Bachurin, D., Shao, L., Gumbsch, P. and Weissmüller, J. 2010. Microstrain in nanocrystalline solids under load by virtual diffraction. Europhysics Lett. 89, 66002.Google ScholarCross Ref
- Derlet, P.M., Van Petegem, S. and Van Swygenhoven, H. 2005. Calculation of x-ray spectra for nanocrystalline materials. Phys. Rev. B 71, 024114.Google ScholarCross Ref
- Van Swygenhoven, H., Budrovie, Z., Derlet, P.M., Froseth, A.G., Van Petegem, S. 2005. In situ diffraction profile analysis during tensile deformation motivated by molecular dynamics. Mater. Sci. Eng. A 400, 329--333.Google ScholarCross Ref
- LAMMPS 2014. http://lammps.sandia.gov.Google Scholar
- Coleman, S.P., Spearot, D.E., Capolungo, L. 2013. Virtual diffraction analysis of Ni {010} symmetric tilt grain boundaries. Model. and Simul. in Mater. Sci. and Engin. 21, 055020.Google ScholarCross Ref
- 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, 408--416.Google ScholarCross Ref
- B. E. Warren 1990. X-Ray Diffraction, Dover Publications, New York, NY.Google Scholar
- Colliex, C., Cowley, J.M., Dudarev, S.L., Fink, M., Gjønnes, K., Hilderbrandt, R., Howie, A., Lynch, D.F., Peng, L.-M., Ren, G., Ross, A.W., Smith Jr., V.H., Spence, J.C.H., Steeds, J., Wang, J., Whelan, M.J. and Zvyagin, B.B. 2004. Scattering factors for the diffraction of electrons by crystalline solids. International Tables for Crystallography, Volume C: Mathematical, Physical and Chemical Tables, 3rd ed., edited by: Prince, E., Kluwer Academic Publishers, Norwell, MA, 259--429.Google Scholar
- Peng, L.-M., Ren, G., Dudarev, S.L. and Whelan, M.J. 1996. Robust parameterization of elastic and absorptive electron atomic scattering factors. Acta Crystallogr. Sect. A 52, 257--276.Google ScholarCross Ref
- Brown, P.J., Fox, A.G., Maslen, E.N., O'Keefe, M.A. and Willis, B.T.M. 2004. X-ray scattering. International Tables for Crystallography, Volume C: Mathematical, Physical and Chemical Tables, 3rd ed., edited by: Prince, E., Kluwer Academic Publishers, Norwell, MA, 554--595.Google Scholar
- Fox, A.G., O'Keefe, M.A. and Tabbernor, M.A. 1989. Relativistic Hartree-Fock x-ray and electron atomic scattering factors at high angles. Acta Crystallogr. Sect. A 45, 786--793.Google ScholarCross Ref
- Ishizawa, N., Miyata, T., Minato, I., Marumo, F., Iwai, S. 1980. A structural investigation of alpha-Al2O3 at 2170 K. Acta Crystallographica B 36, 228--230.Google ScholarCross Ref
- VisIt 2014. https://wci.llnl.gov/codes/visit/.Google Scholar
- Levin, I. and Brandon, D. 1998. Metastable alumina polymorphs: Crystal structures and transition sequences. J. Am. Ceram. Soc. 81, 1995--2012.Google ScholarCross Ref
- Dooley, R., Milfeld, K., Guiang, C., Pamidighantam, S. and Allen, G. 2006. From proposal to production: Lessons learned developing the computational chemistry grid cyberinfrastructure. J. Grid Comp. 4, 195--208.Google ScholarCross Ref
- Shen, N., Fan, Y. and Pamidighantam, S. 2014. E-science infrastructures for molecular modeling and parameterization. J. Comp. Sci. in press.Google ScholarCross Ref
- Marru, S., Herath, C., Tangchaisin, P., Pierce, M., Mattmann, C., Singh, R., Gunarathne, T., Chinthaka, E., Gardler, R., Slominski, A., Douma, A., Perera, S., Gunathilake, L. and Weerawarana, S. 2011. Apache airavata: a framework for distributed applications and computational workflows. Proceedings of the 2011 ACM Workshop on Gateway Computing Environments, 21--28. Google ScholarDigital Library
- http://www.unicore.eu.Google Scholar
Index Terms
- Performance Improvement and Workflow Development of Virtual Diffraction Calculations
Recommendations
Improvement of TEOS-chemical mechanical polishing performance by control of slurry temperature
Effects of slurry temperature on the chemical mechanical polishing (CMP) performance of tetra-ethyl ortho-silicate (TEOS) film with silica and ceria slurries were investigated. The change of slurry properties as a function of different slurry ...
Wetting layer formation in superlattices with Ge quantum dots on Si(100)
The influence of parameters of germanium deposition on wetting layer thickness was studied during the growth on the Si(100) surface. A non-monotone dependence of the thickness on growth temperature was discovered and accounted for by changing the ...
Performance improvement of lithium ion batteries using magnetite-graphene nanocomposite anode materials synthesized by a microwave-assisted method
Display Omitted Fe3O4/graphene nanocomposites were synthesized by a microwave-assisted method.The nanocomposites improved the performance in the anode of Li ion batteries.The well-dispersed Fe3O4 nanoparticles can effectively prevent graphene ...
Comments