Fast computing of scattering maps of nanostructures using graphical processing units

Vincent Favre-Nicolin , Johann Coraux (1) , Marie-Ingrid Richard (2, 3) , Hubert Renevier

1 NEEL - Quan2m - Interactions modulables dans des états quantiques 2D
2 INAC - Institut Nanosciences et Cryogénie
3 ESRF - European Synchrotron Radiation Facility

Scattering maps from strained or disordered nano-structures around a Bragg reflection can either be computed quickly using approximations and a (Fast) Fourier transform, or using individual atomic positions. In this article we show that it is possible to compute up to 4.10^10 $reflections.atoms/s using a single graphic card, and we evaluate how this speed depends on number of atoms and points in reciprocal space. An open-source software library (PyNX) allowing easy scattering computations (including grazing incidence conditions) in the Python language is described, with examples of scattering from non-ideal nanostructures.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Vincent Favre-Nicolin, Johann Coraux, Marie-Ingrid Richard, Hubert Renevier. Fast computing of scattering maps of nanostructures using graphical processing units. Journal of Applied Crystallography, 2011, 44 (3), pp.635-640. ⟨10.1107/S0021889811009009⟩. ⟨hal-00533019⟩