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首页> 外文会议>Zeitschrift fur Kristallographie Supplement Issue no.23 2006: International Journal for Structural, Physical, and Chemical Aspects of Crystalline Materials >Structure analysis of NiZr_2 in reciprocal and real space
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Structure analysis of NiZr_2 in reciprocal and real space

机译：NiZr_2在互易空间中的结构分析

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摘要

The temperature dependence of the geometric structure of amorphous and crystallized Ni_(33)Zr_(67) was investigated by means of in situ synchrotron X-ray diffraction. The crystal structure parameters of the tetragonal NiZr_2 phase were determined by the Rietveld refinement of the X-ray diffraction patterns. The lattice parameters a_0, c_0, and therefore the interatomic distances increase linearly with temperature. The behavior of the short-range order was analyzed by the corresponding atomic pair correlation functions G(r). The position of the first maximum of G(r) at r_1 decreases with temperature. The analysis of real space data of the crystallized state of Ni_(33)Zr_(67) shows that the measured G(r) function consists of several superimposed, non-resolved inter-atomic distances. The individual distances increase with temperature in agreement with the Rietveld analysis. The position of the first maximum r_1 is additionally influenced by the thermal broadening of the distance distributions leading to the "unphysical" reduction of r_1 with temperature.
机译：通过原位同步加速器X射线衍射研究了非晶态和结晶态Ni_（33）Zr_（67）的几何结构的温度依赖性。通过X射线衍射图的Rietveld细化确定四方NiZr_2相的晶体结构参数。晶格参数a_0，c_0，因此原子间距离随温度线性增加。通过相应的原子对相关函数G（r）分析了短程有序行为。 G（r）在r_1处的第一个最大值的位置随温度降低。 Ni_（33）Zr_（67）的结晶状态的真实空间数据分析表明，测得的G（r）函数由几个叠加的未解析原子间距离组成。与Rietveld分析一致，各个距离随温度增加。第一最大值r_1的位置还受到距离分布的热展宽的影响，导致r_1随温度的“非自然”降低。

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