Distinguishing noisy crystalline structures using bond orientational order parameters

Distinguishing noisy crystalline structures using bond orientational order parameters
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使用键取向有序参数区分嘈杂的晶体结构

DOI:
10.1140/epje/i2019-11915-7
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发表时间:
2019
期刊:
The European Physical Journal E
影响因子:
--
通讯作者:
Philip
Philip
中科院分区:
--
文献类型:
--
作者:
Haeberle;Matthias;Philip

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键取向序参数最初是由Steinhardtet等人提出的。(Phys.Rev.B28,784(1983))是软物质研究中局部结构表征的常用工具。最近,Mickelet al。(J. 138,044501(2013))强调了由于潜在邻域定义的模糊性而导致的键取向序参数的问题。在这里,我们将展示当引入噪声时,用建议的邻域定义来区分常见结构(如FCC和BCC结构)的困难。我们对邻域定义提出了一个简单的改进,从而得到了稳健且连续的键取向序参数,即使在存在噪声的情况下,我们也可以准确地区分晶体结构。图形摘要
AbstractThe bond orientational order parameters originally introduced by Steinhardtet al.(Phys. Rev. B28, 784 (1983)) are a common tool for local structure characterization in soft matter studies. Recently, Mickelet al.(J. Chem. Phys.138, 044501 (2013)) highlighted problems of the bond orientational order parameters due to the ambiguity of the underlying neighbourhood definition. Here we show the difficulties to distinguish common structures like FCC- and BCC-based structures with the suggested neighbourhood definitions when noise is introduced. We propose a simple improvement to the neighbourhood definition that results in robust and continuous bond orientational order parameters with which we can accurately distinguish crystal structures even when noise is present.Graphical abstract
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