Real‐space calculation of powder diffraction patterns on graphics processing units

A new software for calculating the powder diffraction pattern of nano-sized objects has been developed to run on graphics processing units (GPUs). This solution is well suited to the inherently parallel structure of the Debye function, which is the core of the computation algorithm. Advantages and perspectives in view of the improving performance of GPUs are illustrated by several representative case studies.

[1]  R. M. Ibberson,et al.  High resolution neutron powder diffraction: a case study of the structure of C60 , 1993, Proceedings of the Royal Society of London. Series A: Mathematical and Physical Sciences.

[2]  Walter Vogel,et al.  Transition from Five-Fold Symmetric to Twinned FCC Gold Particles by Thermally Induced Growth , 1998 .

[3]  Walter Vogel,et al.  Structure and Stability of Monodisperse 1.4-nm ZnS Particles Stabilized by Mercaptoethanol , 2000 .

[4]  K Schulten,et al.  VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.

[5]  B. Warren,et al.  X-Ray Diffraction , 2014 .

[6]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[7]  P. Glaskowsky.  NVIDIA ’ s Fermi : The First Complete GPU Computing Architecture , 2009 .

[8]  A. Wilson,et al.  X-Ray Optics - The Diffraction of X-Rays by Finite and Imperfect Crystals , 1949 .

[9]  P. Debye,et al.  Zerstreuung von Röntgenstrahlen , 1915 .

[10]  Shuyuan Zhang,et al.  Preparation of multiply twinned palladium particles with five-fold symmetry via a convenient solution route , 2002 .

[11]  A. Howie,et al.  Multiply-twinned particles in silver catalysts , 1979, Nature.

[12]  M. I. Katsnelson,et al.  On the roughness of single- and bi-layer graphene membranes , 2007, cond-mat/0703033.

[13]  W. Prandl,et al.  Orientationa Disorder, the Orientational Density Distribution and the Rotational Potential in C60 , 1996 .

[14]  Etienne Snoeck,et al.  Colloidal synthesis and characterization of tetrapod-shaped magnetic nanocrystals. , 2006, Nano letters.

[15]  Peter W. Stephens,et al.  Structural evolution of smaller gold nanocrystals: The truncated decahedral motif , 1997 .

[16]  J. A. Reyes-Nava,et al.  Chirality, defects, and disorder in gold clusters , 2003 .

[17]  Ewa Grzanka,et al.  Application of X-ray Powder Diffraction to Nano-materials - Determination of the Atomic Structure of Nanocrystals with Relaxed and Strained Surfaces , 2003 .

[18]  Shozo Ino,et al.  Stability of Multiply Twinned Particles , 1969 .

[19]  Ewa Grzanka,et al.  Microstructure of nanocrystalline diamond powders studied by powder diffractometry , 2005 .

[20]  Aldo Badano,et al.  Accelerating Monte Carlo simulations of photon transport in a voxelized geometry using a massively parallel graphics processing unit. , 2009, Medical physics.

[21]  Wolfgang Paul,et al.  GPU accelerated Monte Carlo simulation of the 2D and 3D Ising model , 2009, J. Comput. Phys..

[22]  B. Borie.  X-Ray Diffraction in Crystals, Imperfect Crystals, and Amorphous Bodies. , 1965 .

[23]  L. Germer,et al.  Electron Diffraction Studies of Thin Films. II. Anomalous Powder Patterns Produced by Small Crystals , 1941 .

[24]  B. D. Hall,et al.  Calculating the Debye–Scherrer diffraction pattern for large clusters , 1991 .

[25]  Hubert Nguyen,et al.  GPU Gems 3 , 2007 .

[26]  Chu,et al.  Synchrotron x-ray study of orientational order in single crystal C60 at room temperature. , 1992, Physical review letters.

[27]  A. Longo,et al.  Distorted f.c.c. arrangement of gold nanoclusters: a model of spherical particles with microstrains and stacking faults , 2008 .

[28]  Nick Wilson,et al.  Titanium vacancy defects in sol–gel prepared anatase , 2007 .

[29]  L. A. Aleshina,et al.  Analysis of diffuse background on the X-ray diffraction pattern of fullerite C60 , 2005 .

[30]  John D. Owens,et al.  GPU Computing , 2008, Proceedings of the IEEE.

[31]  Antonietta Guagliardi,et al.  Determination of nanoparticle structure type, size and strain distribution from X-ray data for monatomic f.c.c.-derived non-crystallographic nanoclusters , 2003 .

[32]  Antonietta Guagliardi,et al.  On the efficient evaluation of Fourier patterns for nanoparticles and clusters , 2006, J. Comput. Chem..

[33]  Lister Staveley-Smith,et al.  GPU accelerated radio astronomy signal convolution , 2008 .

[34]  K. Lonsdale.  X-Ray Diffraction , 1971, Nature.