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
收藏
页码：635 / 640
页数：6
相关论文
共 36 条
  • [31] Strain and correlation of self-organized Ge1-xMnx nanocolumns embedded in Ge (001)
    Tardif, S.
    Favre-Nicolin, V.
    Lancon, F.
    Arras, E.
    Jamet, M.
    Barski, A.
    Porret, C.
    Bayle-Guillemaud, P.
    Pochet, P.
    Devillers, T.
    Rovezzi, M.
    [J]. PHYSICAL REVIEW B, 2010, 82 (10):
  • [32] TENEYCK LF, 1973, ACTA CRYSTALLOGR A, VA 29, P183, DOI 10.1107/S0567739473000458
  • [33] EFFICIENT STRUCTURE-FACTOR CALCULATION FOR LARGE MOLECULES BY FAST FOURIER-TRANSFORM
    TENEYCK, LF
    [J]. ACTA CRYSTALLOGRAPHICA SECTION A, 1977, 33 (MAY1): : 486 - 492
  • [34] NEW EMPIRICAL-APPROACH FOR THE STRUCTURE AND ENERGY OF COVALENT SYSTEMS
    TERSOFF, J
    [J]. PHYSICAL REVIEW B, 1988, 37 (12): : 6991 - 7000
  • [35] Analysis of diffuse scattering from single crystals via the reverse Monte Carlo technique. I. Comparison with direct Monte Carlo
    Welberry, TR
    Proffen, T
    [J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1998, 31 : 309 - 317
  • [36] Algorithms for the calculation of X-ray diffraction patterns from finite element data
    Wintersberger, E.
    Kriegner, D.
    Hrauda, N.
    Stangl, J.
    Bauer, G.
    [J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2010, 43 : 1287 - 1299
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