IFO: a program for image-reconstruction-type calculation of atomic distribution functions for disordered materials

被引:16
作者
Petkov, V [1 ]
Danev, R
机构
[1] Univ Rostock, Fachbereich Phys, D-18051 Rostock, Germany
[2] Univ Sofia, Dept Solid State Phys, BU-1126 Sofia, Bulgaria
来源
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 1998年 / 31卷
关键词
D O I
10.1107/S0021889898002313
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
IFO is a newly developed computer program which transforms experimental structure factors for disordered materials to atomic distribution functions by employing an image-reconstruction-type technique. The transformation is carried out through a Monte Carlo search for an atomic distribution function which is a smooth, i.e. free of termination and other spurious ripples, real-space image of a given experimental structure factor. IFO has been tested on a number of data-sets and its efficiency has been demonstrated. The program is considered to be a useful tool for controlling and improving the quality of experimental structure functions for disordered materials.
引用
收藏
页码:609 / 619
页数:11
相关论文
共 37 条
[1]   A MEASUREMENT OF THE STRUCTURE OF THE SUPERIONIC CONDUCTOR COPPER(I) BROMIDE IN ITS LIQUID-PHASE BY NEUTRON-DIFFRACTION [J].
ALLEN, DA ;
HOWE, RA .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1992, 4 (28) :6029-6038
[2]  
BINDER K, 1992, SPRINGER SERIES SOLI
[3]   ELECTRON-DIFFRACTION ANALYSIS OF POLYCRYSTALLINE AND AMORPHOUS THIN-FILMS [J].
COCKAYNE, DJH ;
MCKENZIE, DR .
ACTA CRYSTALLOGRAPHICA SECTION A, 1988, 44 :870-878
[4]   AN IMPROVED METHOD FOR THE NORMALIZATION OF THE SCATTERED INTENSITY AND ACCURATE DETERMINATION OF THE MACROSCOPIC DENSITY OF NONCRYSTALLINE MATERIALS [J].
CUMBRERA, FL ;
SANCHEZBAJO, F ;
MUNOZ, A .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1995, 28 :408-415
[5]  
Ee L., 1998, PHYS REV B, V57, P906
[6]   THE VALIDITY OF APPROXIMATIONS MADE IN DIFFERENTIAL ANOMALOUS X-RAY-SCATTERING [J].
FISHBURN, JR ;
BARTON, SW .
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1995, 51 (pt 5) :679-683
[7]   NEUTRON-SCATTERING FROM VITREOUS SILICA .4. TIME-OF-FLIGHT DIFFRACTION [J].
GRIMLEY, DI ;
WRIGHT, AC ;
SINCLAIR, RN .
JOURNAL OF NON-CRYSTALLINE SOLIDS, 1990, 119 (01) :49-64
[8]  
HOWE MA, 1996, MANUAL MCGR COMPUTER
[9]   MICROSCOPIC STRUCTURE OF LICL.6D2O IN GLASSY AND LIQUID-PHASES [J].
JAL, JF ;
SOPER, AK ;
CARMONA, P ;
DUPUY, J .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1991, 3 (05) :551-567
[10]   RADIAL DENSITY FUNCTIONS FOR LIQUID MERCURY AND LEAD [J].
KAPLOW, R ;
STRONG, SL ;
AVERBACH, BL .
PHYSICAL REVIEW, 1965, 138 (5A) :1336-&