Quantifying and connecting atomic and crystallographic grain boundary structure using local environment representation and dimensionality reduction techniques
Quantifying and connecting atomic and crystallographic grain boundary structure using local environment representation and dimensionality reduction techniques
复制标题
使用局部环境表示和降维技术量化和连接原子和晶体晶界结构
DOI：
10.1016/j.actamat.2018.09.011
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发表时间：
2018-12
期刊：
影响因子：
9.4
通讯作者：
Jonathan L. Priedeman;Conrad W. Rosenbrock;Oliver K. Johnson;E. Homer
中科院分区：
文献类型：
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作者：
Jonathan L. Priedeman;Conrad W. Rosenbrock;Oliver K. Johnson;E. Homer
在这项工作中，晶界晶体学和晶界原子结构之间的关系进行了检查，使用[1 0 0]对称倾斜晶界镍。结构单元模型被用作一个基准来评估原子结构描述能力的新兴结构描述符，本地环境表示，这本身是一个细化的平滑重叠的原子位置（SOAP）描述符。我们表明，本地环境表示编码的结构单元模型和附加信息，如扭曲的结构单元和结构单元的安排在接口的信息。局部环境表示的使用允许使用被称为SPRING的可视化工具来表示晶界之间的结构相似性。通过SPRING表示，我们提供了晶体学与原子结构之间关系的客观证据，至少对于[1 0 0]对称倾斜晶界是这样。
In this work, the relationship between grain boundary crystallography and grain boundary atomic structure is examined, using [1 0 0]-symmetric tilt grain boundaries in nickel. The structural unit model is used as a benchmark to evaluate the atomic structure description capacities of an emerging structural descriptor, the local environment representation, which itself is a refinement of the Smooth Overlap of Atomic Positions (SOAP) descriptor. We show that the local environment representation encodes both the information of the structural unit model and additional information, such as distortion in the structural units and the arrangement of the structural units at the interface. The use of the local environment representation permits the use of a visualization tool known as SPRING to represent structural similarities between grain boundaries. With the SPRING representation, we produce objective evidence of a relationship between crystallography and atomic structure, at least for [1 0 0]-symmetric tilt grain boundaries.