AI 中文总结
研究晶界建模模拟中系统大小与计算能力冲突问题，提出算法找不可约宏观表征及超胞不可约大小，与传统方法比较，用超胞大小参数预测特殊晶界特征，经原子模拟验证。
AI 中文摘要
在晶界建模和模拟中，一个主要挑战是系统大小与计算能力之间的冲突，这本质上限制了可计算的边界特征。我们提出一种算法，用于在立方晶格中找到任何给定重合点阵晶界特征的不可约宏观表征，从而确定其超胞的不可约大小。将该算法与传统正交超胞和已发表的计算方法进行比较，以评估其在节省计算资源方面的优点。此超胞大小参数可用于预测在广阔的五维空间中哪些晶界特征相对特殊，因为具有小结构单元的晶界可能展现值得关注的特殊结构 - 性能关系。通过检查从原子模拟获得的铝混合晶界的能量和迁移率趋势，证实了该预测。
英文摘要
A major challenge in the modelling and simulation of grain boundaries (GBs) is the conflict between the system size and computation capability, which inherently restricts the computationally accessible boundary characters. We present an algorithm to find the irreducible macroscopic representation of any given coincident-site-lattice GB character in the cubic lattice, and thus determine the irreducible size of its supercell. The algorithm is compared with the conventional orthogonal supercell and a published calculation method to assess its merits in saving computational resources. This supercell size parameter can be used to predict which GB character is relatively special across the vast 5D space, as those GBs possess small structural units are likely to exhibit particular structure-property relationships that are worthy of attention. The prediction is confirmed by examining the energy and mobility trends of aluminum mixed GBs obtained from the atomistic simulations.
Comments12 pages, 3 figures, 1 table
