Robust parameterization of elastic and absorptive electron atomic scattering factors

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	Robust parameterization of elastic and absorptive electron atomic scattering factors
	Peng, LM ; Ren, G ; Dudarev, SL ; Whelan, MJ
刊名	ACTA CRYSTALLOGRAPHICA SECTION A
	1996
卷号	52 页码:257
关键词	FORM-FACTORS DIFFRACTION
ISSN号	0108-7673
通讯作者	Peng, LM (reprint author), CHINESE ACAD SCI,BEIJING LAB ELECTRON MICROSCOPY,POB 2724,BEIJING 100080,PEOPLES R CHINA.
中文摘要	A robust algorithm and computer program have been developed for the parameterization of elastic and absorptive electron atomic scattering factors. The algorithm is based on a combined modified simulated-annealing and least-squares method, and the computer program works well for fitting both elastic and absorptive atomic scattering factors with five Gaussians. As an application of this program, the elastic electron atomic scattering factors have been parameterized for all neutral atoms and for s up to 6 Angstrom(-1). Error analysis shows that the present results are considerably more accurate than the previous analytical fits in terms of the mean square value of the deviation between the numerical and fitted scattering factors. Parameterization for absorptive atomic scattering factors has been made for 17 important materials with the zinc blende structure over the temperature range 1 to 1000 K, where appropriate, and for temperature ranges for which accurate Debye-Waller factors are available. For other materials, the parameterization of the absorptive electron atomic scattering factors can be made using the program by supplying the atomic number of the element, the Debye-Waller factor and the acceleration voltage. For ions or when more accurate numerical results for neutral atoms are available, the program can read in the numerical values of the elastic scattering factors and return the parameters for both the elastic and absorptive scattering factors. The computer routines developed have been tested both on computer workstations and desktop PC computers, and will be made freely available via electronic mail or on floppy disk upon request.
收录类别	SCI
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/52209]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Peng, LM,Ren, G,Dudarev, SL,et al. Robust parameterization of elastic and absorptive electron atomic scattering factors[J]. ACTA CRYSTALLOGRAPHICA SECTION A,1996,52:257.
APA	Peng, LM,Ren, G,Dudarev, SL,&Whelan, MJ.(1996).Robust parameterization of elastic and absorptive electron atomic scattering factors.ACTA CRYSTALLOGRAPHICA SECTION A,52,257.
MLA	Peng, LM,et al."Robust parameterization of elastic and absorptive electron atomic scattering factors".ACTA CRYSTALLOGRAPHICA SECTION A 52(1996):257.