Hyomen Kagaku
Online ISSN : 1881-4743
Print ISSN : 0388-5321
ISSN-L : 0388-5321
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Volume 36, Issue 10
Displaying 1-13 of 13 articles from this issue
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Notice Board
Preface
Special Issue:Materials Informatics —Construction of Big DATA in Surface Science—
  • From Analysis to Prediction, from Prediction to Design
    —Materials Informatics—
    Hieu Chi DAM, Kiyoyuki TERAKURA
    Article type: Review
    2015 Volume 36 Issue 10 Pages 507-514
    Published: October 10, 2015
    Released on J-STAGE: October 20, 2015
    DOIhttps://doi.org/10.1380/jsssj.36.507
    JOURNAL FREE ACCESS
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    Materials design has been a long term issue in the materials science. So far, new materials have been discovered by numerous trial and errors, by experts’ inspiration, by experts’ guess…. No well-defined prescription has been established for materials design. A new approach for the materials science was introduced in 2011 in US by the start of MGI (Materials Genome Initiative). This approach is categorized to materials informatics and may be a powerful tool for materials design. In this article, we describe a way to materials informatics and give an introduction to data mining which is a key technology in materials informatics.
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  • Analysis of the Molecular Electronic-Transport Simulation by Materials Informatics
    Yasunobu ANDO, So FUJIKAKE, Satoshi WATANABE
    Article type: Current Topic
    2015 Volume 36 Issue 10 Pages 515-520
    Published: October 10, 2015
    Released on J-STAGE: October 20, 2015
    DOIhttps://doi.org/10.1380/jsssj.36.515
    JOURNAL FREE ACCESS
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    By applying the informatics to the datasets of the materials simulation, we try to find the important factors and hidden relationship in the transmission spectra of molecular junction. We generated 600 molecular configurations between the electrodes randomly. Transmission spectra are simulated for each configuration by nonequilibrium Greenʼs function method based on semi-empirical extended Hückel method. We classify the simulated spectra according to the similarity around the Fermi level by hierarchical clustering. The relationship between the average spectrum shape and molecular configurations is determined for each cluster. The relationship can be understood from the coupling between the molecular orbitals and electronic states of electrodes, which is physically reasonable. The results of this study prove the usefulness of the informatics for analysis on materials simulations. Our scheme can be applied not only to the transmission spectra but also to other spectra in general.
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  • On the Way to Solve Inverse Problem of Analysis of Electron Spectroscopies
    Hideki YOSHIKAWA, Shigeo TANUMA
    Article type: Current Topic
    2015 Volume 36 Issue 10 Pages 521-526
    Published: October 10, 2015
    Released on J-STAGE: October 20, 2015
    DOIhttps://doi.org/10.1380/jsssj.36.521
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    It is known that the precise analysis of electron spectroscopy such as XPS requires a great deal of knowledge and experience on the creation and transportation of signal electrons in a solid. It, therefore, inhibits the productivity of the electron spectroscopy. The simulation softwares of the electron spectroscopy are useful for the analysts, but are not fully satisfactory owing to the model-dependence of the simulated results. The solution method of inverse problem of the analysis of electron spectroscopy can step over the limited productivity by data-mining of electron spectra and relevant database. To realize the method, we developed the underlying technologies like a common data format and auto peak fitting algorithm for electron spectroscopies. We described an example of the solution method of inverse problem to extract energy loss functions by the factor analysis of angle-dependent and primary-energy-dependent REELS spectra for GaAs.
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  • Computational Exploration for Secondary Battery Materials
    Masanobu NAKAYAMA, Randy JALEM, Mayumi KIMURA, Toshihiro KASUGA
    Article type: Current Topic
    2015 Volume 36 Issue 10 Pages 527-532
    Published: October 10, 2015
    Released on J-STAGE: October 20, 2015
    DOIhttps://doi.org/10.1380/jsssj.36.527
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    Materials exploration for the functional materials are always essential, but this process is often time and cost demanding and uncertain. Recently, intensive efforts are made to develop “high-throughput computational materials exploration” in order to discover effectively the best materials with targeted properties. Present review article introduces the concept and several examples on the development of high-throughput computations, in particular for battery materials.
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  • Prediction and Design of Chemical Compositions at Surface and Interfaces
    —Materials Curation—
    Michiko YOSHITAKE
    Article type: Current Topic
    2015 Volume 36 Issue 10 Pages 533-538
    Published: October 10, 2015
    Released on J-STAGE: October 20, 2015
    DOIhttps://doi.org/10.1380/jsssj.36.533
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    Examples of materials design on surface/interface composition and work function that utilizes already existing materials information in multi-disciplinary way are demonstrated. The method of materials design through multi-disciplinary use of materials information, materials curation, is explained.
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