Diffuse X-ray scattering from ion-irradiated materials: a parallel-computing approach

被引：10

作者：

Channagiri, J. ^{[1
]}

Boulle, A. ^{[1
]}

Debelle, A. ^{[2
]}

机构：

[1] Ctr Europeen Ceram, CNRS, UMR 7315, F-87068 Limoges, France

[2] Univ Paris 11, CNRS, IN2P3, Ctr Sci Nucl & Sci Mat, F-91405 Orsay, France

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2015年 / 48卷

关键词：

diffuse X-ray scattering; irradiated materials; computational methods; DEFECT CLUSTERS; THIN-FILMS; NANOSTRUCTURES; DIFFRACTION; COMPUTATION; SIMULATION; CRYSTALS; STRAIN; BEAMS; MAPS;

D O I：

10.1107/S1600576715000631

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A computational method for the evaluation of the two-dimensional diffuse X-ray scattering distribution from irradiated single crystals is presented. A Monte Carlo approach is used to generate the displacement field in the damaged crystal. This step makes use of vector programming and multiprocessing to accelerate the computation. Reciprocal space maps are then computed using GPU-accelerated fast Fourier transforms. It is shown that this procedure speeds up the calculation by a factor of approximate to 190 for a crystal containing 10(9) unit cells. The potential of the method is illustrated with two examples: the diffuse scattering from a single crystal containing (i) a non-uniform defect depth distribution (with a potentially bimodal defect size distribution) and (ii) spatially correlated defects exhibiting either long-range or short-range ordering with varying positional disorder.

引用

页码：252 / 261

页数：10

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