晶体复杂性分配分析

IF 0.9 4区材料科学 Q3 CRYSTALLOGRAPHY

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-01-13 DOI:10.1515/zkri-2021-2062

W. Hornfeck

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引用次数: 2

摘要

摘要本文以Krivovichev复杂性测度的形式应用香农熵公式，并根据原子序数和构成晶体结构的原子和位的Wyckoff多重度和多重度的不同离散概率分布的贡献，对晶体结构的复杂性进行了说明性分析。本文给出了金属间相Mo3Al2C(一种中等结构复杂性的化合物)的完整晶体复杂性分配分析结果，并进行了详细的计算。此外，还对α-和β-石英的晶体结构进行了部分分析。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Crystallographic complexity partition analysis

Abstract We present an illustrative analysis of the complexity of a crystal structure based on the application of Shannon’s entropy formula in the form of Krivovichev’s complexity measures and extended according to the contributions of distinct discrete probability distributions derived from the atomic numbers and the Wyckoff multiplicities and arities of the atoms and sites constituting the crystal structure, respectively. The results of a full crystallographic complexity partition analysis for the intermetallic phase Mo3Al2C, a compound of intermediate structural complexity, are presented, with all calculations performed in detail. In addition, a partial analysis is discussed for the crystal structures of α- and β-quartz.

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来源期刊

Zeitschrift Fur Kristallographie-Crystalline Materials CRYSTALLOGRAPHY-

CiteScore

2.00

自引率

16.70%

发文量

期刊介绍： Zeitschrift für Kristallographie – Crystalline Materials was founded in 1877 by Paul von Groth and is today one of the world’s oldest scientific journals. It offers a place for researchers to present results of their theoretical experimental crystallographic studies. The journal presents significant results on structures and on properties of organic/inorganic substances with crystalline character, periodically ordered, modulated or quasicrystalline on static and dynamic phenomena applying the various methods of diffraction, spectroscopy and microscopy.