Fast computation of scattering maps of nanostructures using graphical processing units

被引：32

作者：

Favre-Nicolin, Vincent ^{[1
]}

Coraux, Johann ^{[2
]}

Richard, Marie-Ingrid ^{[3
]}

Renevier, Hubert ^{[4
]}

机构：

[1] Univ Grenoble 1, CEA, INAC, SP2M, Grenoble, France

[2] Univ Grenoble 1, CNRS, Inst Neel, Grenoble, France

[3] Univ Aix Marseille, IM2NP, CNRS, FST,UMR 6242, Marseille, France

[4] MINATEC, Grenoble INP, Mat & Genie Phys Lab, Grenoble, France

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2011年 / 44卷

关键词：

REVERSE MONTE-CARLO; DIFFUSE-SCATTERING; DIFFRACTION; ALGORITHMS; CRYSTALS; STRAIN; TRANSFORMS; PARALLEL; PATTERNS; ENERGY;

D O I：

10.1107/S0021889811009009

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Scattering maps from strained or disordered nanostructures around a Bragg reflection can be either computed quickly using approximations and a (fast) Fourier transform or obtained using individual atomic positions. In this article, it is shown that it is possible to compute up to 4 x 10(10) reflections atoms s (1) using a single graphics card, and the manner in which this speed depends on the number of atoms and points in reciprocal space is evaluated. 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.

引用

页码：635 / 640

页数：6

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