论文标题

检查跨越晶体学特征5D空间的计算铝晶界结构和界面能量

Examination of computed aluminum grain boundary structures and interface energies that span the 5D space of crystallographic character

论文作者

Homer, Eric R., Hart, Gus L. W., Owens, C. Braxton, Hensley, Derek, Spendlove, Jay, Serafin, Lydia Harris

论文摘要

可能的晶界结构的空间很大,具有5个宏观的晶体学自由度,可以定义晶界的特征。虽然许多晶界数据集已部分或完整地检查了该空间,但我们介绍了5D晶体学空间中7304多个独特的铝晶界的计算数据集。我们的抽样还包括针对每个独特的5D晶体结构的一系列可能的显微镜原子构型,总计超过4300万个结构。我们概述了用于生成此数据集的方法,对遵循阅读摇滚关系的能量趋势的初步检查,暗示了整个5D空间中的趋势,在检查非最低能量结构时GB能量的变化以及在机器学习的机器学习中获得的洞察力。该数据集可供下载,它具有深入了解GB结构 - 特制关系的巨大潜力。

The space of possible grain boundary structures is vast, with 5 macroscopic, crystallographic degrees of freedom that define the character of a grain boundary. While numerous datasets of grain boundaries have examined this space in part or in full, we present a computed dataset of over 7304 unique aluminum grain boundaries in the 5D crystallographic space. Our sampling also includes a range of possible microscopic, atomic configurations for each unique 5D crystallographic structure, which total over 43 million structures. We present an overview of the methods used to generate this dataset, an initial examination of the energy trends that follow the Read-Shockley relationship, hints at trends throughout the 5D space, variations in GB energy when non-minimum energy structures are examined, and insights gained in machine learning of grain boundary energy structure-property relationships. This dataset, which is available for download, has great potential for insight into GB structure-property relationships.

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