Nanoinformatics

1. Front Matter

   Pages i-viii

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2. Materials Informatics

   1. Front Matter

      Pages 1-1

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   2. Descriptors for Machine Learning of Materials Data

      • Atsuto Seko, Atsushi Togo, Isao Tanaka

      Pages 3-23Open Access

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   3. Potential Energy Surface Mapping of Charge Carriers in Ionic Conductors Based on a Gaussian Process Model

      • Kazuaki Toyoura, Ichiro Takeuchi

      Pages 25-44Open Access

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   4. Machine Learning Predictions of Factors Affecting the Activity of Heterogeneous Metal Catalysts

      • Ichigaku Takigawa, Ken-ichi Shimizu, Koji Tsuda, Satoru Takakusagi

      Pages 45-64Open Access

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   5. Machine Learning-Based Experimental Design in Materials Science

      • Thaer M. Dieb, Koji Tsuda

      Pages 65-74Open Access

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   6. Persistent Homology and Materials Informatics

      • Mickaël Buchet, Yasuaki Hiraoka, Ippei Obayashi

      Pages 75-95Open Access

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   7. Polyhedron and Polychoron Codes for Describing Atomic Arrangements

      • Kengo Nishio, Takehide Miyazaki

      Pages 97-130Open Access

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3. Nanoscale Analyses and Informatics

   1. Front Matter

      Pages 131-131

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   2. Topological Data Analysis for the Characterization of Atomic Scale Morphology from Atom Probe Tomography Images

      • Tianmu Zhang, Scott R. Broderick, Krishna Rajan

      Pages 133-155Open Access

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   3. Atomic-Scale Nanostructures by Advanced Electron Microscopy and Informatics

      • Teruyasu Mizoguchi, Shin Kiyohara, Yuichi Ikuhara, Naoya Shibata

      Pages 157-178Open Access

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   4. High Spatial Resolution Hyperspectral Imaging with Machine-Learning Techniques

      • Motoki Shiga, Shunsuke Muto

      Pages 179-203Open Access

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4. Materials Developments

   1. Front Matter

      Pages 205-205

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   2. Fabrication, Characterization, and Modulation of Functional Nanolayers

      • Hiromichi Ohta, Hidenori Hiramatsu

      Pages 207-235Open Access

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   3. Grain Boundary Engineering of Alumina Ceramics

      • Satoshi Kitaoka, Tsuneaki Matsudaira, Takafumi Ogawa, Naoya Shibata, Miyuki Takeuchi, Yuichi Ikuhara

      Pages 237-257Open Access

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   4. Structural Relaxation of Oxide Compounds from the High-Pressure Phase

      • Hitoshi Yusa

      Pages 259-277Open Access

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   5. Synthesis and Structures of Novel Solid-State Electrolytes

      • Ryoji Kanno, Genki Kobayashi, Kota Suzuki, Masaaki Hirayama, Daisuke Mori, Kazuhisa Tamura

      Pages 279-298Open Access

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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 trendin materials science and engineering.

• Machine learning
• Big data
• Atomic resolution characterization
• First-principles calculations
• Nanomaterials synthesis
• Open Access

• Kyoto University, Kyoto, Japan

  Isao Tanaka

Isao TANAKA is a professor in the Department of Materials Science and Engineering at Kyoto University in Japan. He has joint appointments as a director of the Center for Elements Strategy Initiative for Structural Materials (ESISM), Kyoto University, Japan, a senior chief researcher of Japan Fine Ceramics Center (JFCC), Nagoya, Japan, and in the Center for Materials Research by Information Integration (MI2I), NIMS, Japan. He is also the leader of a Grant-In-Aid Project of Scientific Research on Innovative Areas of JSPS, Japan on “Nanoinformatics” (2014-2018) with eight other Pis in multiple institutes. 

His research area covers first principles theory and experiments in the field of inorganic materials science. He got international awards including Philip Franz von Siebold Prize from German Government in 2008 and Richard M. Fulrath Award from American Ceramics Society in 2004. He is an associate editor of the Journal of American Ceramics Society. He is author and coauthor of 364 papers mostly in highly prestigious journals which have gotten totally 8247 citations (h-index 42).

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