Learning the grain boundary manifold: tools for visualizing and fitting grain boundary properties
Learning the grain boundary manifold: tools for visualizing and fitting grain boundary properties
复制标题
学习晶界流形：可视化和拟合晶界特性的工具
DOI：
10.1016/j.actamat.2020.05.024
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发表时间：
2020-08-15
期刊：
影响因子：
9.4
通讯作者：
Holm, E. A.
中科院分区：
文献类型：
--
作者：
Chesser, I;Francis, T.;Holm, E. A.
随着材料科学中来自实验和模拟的晶界数据的激增，需要工具来探索晶界的五维空间，并沿着该空间的任意路径可视化和拟合结构性质关系。在这项工作中，我们利用最近开发的关于晶界的测地线度量来可视化晶界数据集的全局几何，并将晶界能量与宏观晶界几何相匹配。结果表明，388晶界Olmsted数据集的5D连通性可以通过5D降维来可视化，具有很高的可解释性。此外，在有选择地向数据集添加新的晶界之后，这些可视化显示了晶界空间的新的全局特征，包括晶界基本区的存在，沿面具有定义良好的高对称性边界的子集。测地线抽样被证明是将晶界数据集扩展到5D空间的新区域的有效工具。最后，给出了一个只有一个参数的简单的晶界能核回归模型，该模型可以将Olmsted数据集中的晶界能预测到RMSE的10%以内。(C)2020 Acta Materialia Inc.由爱思唯尔有限公司出版。版权所有。
With the proliferation of grain boundary data in materials science from both experiments and simulations, tools are needed to explore the five dimensional space of grain boundaries and visualize and fit structure property relationships along arbitrary paths through this space. In this work, we leverage a recently developed geodesic metric for grain boundaries to visualize the global geometry of grain boundary datasets and fit grain boundary energy to macroscopic grain boundary geometry. It is found that the 5D connectivity of the 388 grain boundary Olmsted dataset can be visualized via dimensionality reduction in 5D with a high degree of interpretability. Furthermore, after selectively adding new grain boundaries to the dataset, these visualizations suggest new global features of grain boundary space, including the existence of a grain boundary fundamental zone with well defined subsets of high symmetry boundaries along faces. Geodesic sampling is shown to be an effective tool to extend grain boundary datasets to new regions of the 5D space. Finally, a simple grain boundary energy kernel regression model with only one fitting parameter is demonstrated to predict grain boundary energy in the Olmsted dataset to within 10% RMSE. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.