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Determination of stacking ordering in disordered close-packed structures from pairwise correlation functions
Acta Crystallographica Section A Foundations and Advances Pub Date : 2018-11-26 , DOI: 10.1107/s2053273318014080
Pablo Serrano-Alfaro , Ernesto Estevez-Rams , Raimundo Lora-Serrano , Beatriz Aragon-Fernandez

It is shown how to reconstruct the stacking sequence from the pairwise correlation functions between layers in close-packed structures. First, of theoretical interest, the analytical formulation and solution of the problem are presented when the exact pairwise correlation counts are known. In the second part, the practical problem is approached. A simulated annealing procedure is developed to solve the problem using as initial guess approximate solutions from previous treatments. The robustness of the procedure is tested with synthetic data, followed by an experimental example. The developed approach performs robustly over different synthetic and experimental data, comparing favorably with the reported methods.

中文翻译:

从成对相关函数确定无序密堆积结构的堆叠顺序

展示了如何根据密堆积结构中各层之间的成对相关函数重建堆叠序列。首先,出于理论兴趣,当精确的成对相关计数已知时,提出了问题的分析公式和解决方案。第二部分,探讨实际问题。开发了模拟退火程序来解决该问题,使用先前处理的初始猜测近似解。该程序的稳健性通过合成数据进行测试,然后通过实验示例进行测试。所开发的方法在不同的合成和实验数据上表现强劲,与报道的方法相比毫不逊色。
更新日期:2018-11-26
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