准晶体结构预测研究进展

IF 2.3 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Israel Journal of Chemistry Pub Date : 2023-10-16 DOI:10.1002/ijch.202300122

Michael Widom, Marek Mihalkovič

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引用次数: 0

摘要

预测准晶体结构是一个多方面的问题，可以包括预测以前未知的相，预测实验观察到的相的结构，或预测给定结构的热力学稳定性。我们调查了这些预测工作的历史和现状，重点是提高了我们对已知金属准晶相的结构和稳定性的理解的方法。通过引用最近工作的例子，说明了准晶体结构建模的进展，以及能够计算准晶体热力学稳定性的第一原理总能量计算和统计力学方法。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Quasicrystal Structure Prediction: A Review

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Quasicrystal Structure Prediction: A Review

Abstract Predicting quasicrystal structures is a multifaceted problem that can involve predicting a previously unknown phase, predicting the structure of an experimentally observed phase, or predicting the thermodynamic stability of a given structure. We survey the history and current state of these prediction efforts with a focus on methods that have improved our understanding of the structure and stability of known metallic quasicrystal phases. Advances in the structural modeling of quasicrystals, along with first principles total energy calculation and statistical mechanical methods that enable the calculation of quasicrystal thermodynamic stability, are illustrated by means of cited examples of recent work.

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来源期刊

Israel Journal of Chemistry 化学-化学综合

CiteScore

6.20

自引率

0.00%

发文量

审稿时长

6-12 weeks

期刊介绍： The fledgling State of Israel began to publish its scientific activity in 1951 under the general heading of Bulletin of the Research Council of Israel, which quickly split into sections to accommodate various fields in the growing academic community. In 1963, the Bulletin ceased publication and independent journals were born, with Section A becoming the new Israel Journal of Chemistry. The Israel Journal of Chemistry is the official journal of the Israel Chemical Society. Effective from Volume 50 (2010) it is published by Wiley-VCH. The Israel Journal of Chemistry is an international and peer-reviewed publication forum for Special Issues on timely research topics in all fields of chemistry: from biochemistry through organic and inorganic chemistry to polymer, physical and theoretical chemistry, including all interdisciplinary topics. Each topical issue is edited by one or several Guest Editors and primarily contains invited Review articles. Communications and Full Papers may be published occasionally, if they fit with the quality standards of the journal. The publication language is English and the journal is published twelve times a year.