用谱密度函数设计各向异性微结构
Designing Anisotropic Microstructures with Spectral Density Function
摘要：
材料的微观结构对材料的性能有很大的影响，是功能材料设计的一个重要方面。以前的努力，微观结构介导的设计大多假设各向同性，这是不理想的，当材料的性能取决于一个潜在的传输现象。在这篇文章中，我们提出了一个各向异性的微结构设计策略，利用光谱密度函数（SDF）的快速重建的高分辨率，两相，各向同性或各向异性的微结构在2D和3D。我们证明，SDF微观结构表示提供了一个直观的方法，通过一个无量纲标量变量称为各向异性指数量化各向异性。通过体异质结有机光电池（OPVCs）的有源层设计案例研究，证明了该方法的计算效率和低维微结构表征。结果表明，优化设计，表现出强各向异性，优于各向同性有源层设计。此外，我们表明，横截面扫描隧道显微镜和光谱（XSTM/S）是一种有效的工具，表征各向异性的微结构。
英文摘要：
Materials' microstructure strongly influences its performance and is thus a critical aspect in design of functional materials. Previous efforts on microstructure mediated design mostly assume isotropy, which is not ideal when material performance is dependent on an underlying transport phenomenon. In this article, we propose an anisotropic microstructure design strategy that leverages Spectral Density Function (SDF) for rapid reconstruction of high resolution, two phase, isotropic or anisotropic microstructures in 2D and 3D. We demonstrate that SDF microstructure representation provides an intuitive method for quantifying anisotropy through a dimensionless scalar variable termed anisotropy index. The computational efficiency and low dimensional microstructure representation enabled by our method is demonstrated through an active layer design case study for Bulk Heterojunction Organic Photovoltaic Cells (OPVCs). Results indicate that optimized design, exhibiting strong anisotropy, outperforms isotropic active layer designs. Further, we show that Cross-sectional Scanning Tunneling Microscopy and Spectroscopy (XSTM/S) is as an effective tool for characterization of anisotropic microstructures.
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