平均晶粒尺寸和晶粒尺寸分布的测定:包络函数法 EnvACS。

IF 6.1 3区 材料科学 Q1 Biochemistry, Genetics and Molecular Biology Journal of Applied Crystallography Pub Date : 2024-09-17 eCollection Date: 2024-10-01 DOI:10.1107/S1600576724007362
Thorsten M Gesing, Lars Robben
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引用次数: 0

摘要

本文介绍了一种程序,可利用标准的内部粉末衍射实验精确获得粉末样品的表观平均晶粒尺寸(ACS),而不受舍勒方程的任何限制。此外,还可以评估样品内部的晶粒尺寸分布。为此,对粉末衍射图进行了背景校正,并根据衍射数据计算出最大 300 nm 的长程径向分布函数 G(r)。G(r) 的包络函数 f env 是通过确定 G(r) 在一定区间(r 范围)内的绝对最大值的程序近似得到的。将 ACS 分布包络函数与这一近似值拟合,就得到了 ACS 及其分布。该方法在用不同波长测量的 LaB6 标准参考材料的衍射图上进行了测试,以证明该方法的有效性,并澄清所用波长的影响。后者的结果是对可观察到的最大平均晶粒大小的一般描述,而这取决于所使用的仪器和波长。结晶点分布与基于透射电子显微镜研究的粒度分布进行了比较,从而得出了每个粒子平均结晶数量的近似值。
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Determination of the average crystallite size and the crystallite size distribution: the envelope function approach EnvACS.

A procedure is presented to exactly obtain the apparent average crystallite size (ACS) of powder samples using standard in-house powder diffraction experiments without any restriction originating from the Scherrer equation. Additionally, the crystallite size distribution within the sample can be evaluated. To achieve this, powder diffractograms are background corrected and long-range radial distribution functions G(r) up to 300 nm are calculated from the diffraction data. The envelope function f env of G(r) is approximated by a procedure determining the absolute maxima of G(r) in a certain interval (r range). Fitting of an ACS distribution envelope function to this approximation gives the ACS and its distribution. The method is tested on diffractograms of LaB6 standard reference materials measured with different wavelengths to demonstrate the validity of the approach and to clarify the influence of the wavelength used. The latter results in a general description of the maximum observable average crystallite size, which depends on the instrument and wavelength used. The crystallite site distribution is compared with particle size distributions based on transmission electron microscopy investigations, providing an approximation of the average number of crystallites per particle.

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来源期刊
CiteScore
10.00
自引率
3.30%
发文量
178
审稿时长
4.7 months
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
期刊最新文献
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