Nanoinformatics

Description

This open access book brings out the state of the art on how informatics-based tools are used and expected to be used in nanomaterials research. There has been great progress in the area in which “big-data” generated by experiments or computations are fully utilized to accelerate discovery of new materials, key factors, and design rules. Data-intensive approaches play indispensable roles in advanced materials characterization. "Materials informatics" is the central paradigm in the new trend. "Nanoinformatics" is its essential subset, which focuses on nanostructures of materials such as surfaces, interfaces, dopants, and point defects, playing a critical role in determining materials properties. There have been significant advances in experimental and computational techniques to characterize individual atoms in nanostructures and to gain quantitative information. The collaboration of researchers in materials science and information science is growing actively and is creating a new trend in materials science and engineering. This book is open access under a CC BY license. Front Matter ....Pages i-viii Front Matter ....Pages 1-1 Descriptors for Machine Learning of Materials Data (Atsuto Seko, Atsushi Togo, Isao Tanaka)....Pages 3-23 Potential Energy Surface Mapping of Charge Carriers in Ionic Conductors Based on a Gaussian Process Model (Kazuaki Toyoura, Ichiro Takeuchi)....Pages 25-44 Machine Learning Predictions of Factors Affecting the Activity of Heterogeneous Metal Catalysts (Ichigaku Takigawa, Ken-ichi Shimizu, Koji Tsuda, Satoru Takakusagi)....Pages 45-64 Machine Learning-Based Experimental Design in Materials Science (Thaer M. Dieb, Koji Tsuda)....Pages 65-74 Persistent Homology and Materials Informatics (Mickaël Buchet, Yasuaki Hiraoka, Ippei Obayashi)....Pages 75-95 Polyhedron and Polychoron Codes for Describing Atomic Arrangements (Kengo Nishio, Takehide Miyazaki)....Pages 97-130 Front Matter ....Pages 131-131 Topological Data Analysis for the Characterization of Atomic Scale Morphology from Atom Probe Tomography Images (Tianmu Zhang, Scott R. Broderick, Krishna Rajan)....Pages 133-155 Atomic-Scale Nanostructures by Advanced Electron Microscopy and Informatics (Teruyasu Mizoguchi, Shin Kiyohara, Yuichi Ikuhara, Naoya Shibata)....Pages 157-178 High Spatial Resolution Hyperspectral Imaging with Machine-Learning Techniques (Motoki Shiga, Shunsuke Muto)....Pages 179-203 Front Matter ....Pages 205-205 Fabrication, Characterization, and Modulation of Functional Nanolayers (Hiromichi Ohta, Hidenori Hiramatsu)....Pages 207-235 Grain Boundary Engineering of Alumina Ceramics (Satoshi Kitaoka, Tsuneaki Matsudaira, Takafumi Ogawa, Naoya Shibata, Miyuki Takeuchi, Yuichi Ikuhara)....Pages 237-257 Structural Relaxation of Oxide Compounds from the High-Pressure Phase (Hitoshi Yusa)....Pages 259-277 Synthesis and Structures of Novel Solid-State Electrolytes (Ryoji Kanno, Genki Kobayashi, Kota Suzuki, Masaaki Hirayama, Daisuke Mori, Kazuhisa Tamura)....Pages 279-298