表面科学
Online ISSN : 1881-4743
Print ISSN : 0388-5321
ISSN-L : 0388-5321
36 巻 , 10 号
選択された号の論文の13件中1~13を表示しています
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特集:マテリアルズ・インフォマティクス—表面科学のビッグ・データの構築—
  • —マテリアルズ・インフォマティクス—
    Hieu Chi DAM, 寺倉 清之
    原稿種別: 総合報告
    2015 年 36 巻 10 号 p. 507-514
    発行日: 2015/10/10
    公開日: 2015/10/20
    ジャーナル フリー
    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.
  • 安藤 康伸, 藤掛 壮, 渡邉 聡
    原稿種別: 研究紹介
    2015 年 36 巻 10 号 p. 515-520
    発行日: 2015/10/10
    公開日: 2015/10/20
    ジャーナル フリー
    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.
  • 吉川 英樹, 田沼 繁夫
    原稿種別: 研究紹介
    2015 年 36 巻 10 号 p. 521-526
    発行日: 2015/10/10
    公開日: 2015/10/20
    ジャーナル フリー
    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.
  • 中山 将伸, Randy JALEM, 木村 真夕実, 春日 敏宏
    原稿種別: 研究紹介
    2015 年 36 巻 10 号 p. 527-532
    発行日: 2015/10/10
    公開日: 2015/10/20
    ジャーナル フリー
    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.
  • —マテリアルキュレーション—
    吉武 道子
    原稿種別: 研究紹介
    2015 年 36 巻 10 号 p. 533-538
    発行日: 2015/10/10
    公開日: 2015/10/20
    ジャーナル フリー
    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.
論文
連載企画
環境問題と表面科学
  • 谷川 昇
    2015 年 36 巻 10 号 p. 543-545
    発行日: 2015/10/10
    公開日: 2015/10/20
    ジャーナル フリー
    廃棄物は,廃棄物の排出者および種類によって,一般廃棄物と産業廃棄物に区分されており,産業廃棄物は排出事業者自らの責任で,一般廃棄物は市町村の責任で適正に処理することになっている。廃棄物の排出量は,長期的には減少傾向にあり,2012年度の廃棄物排出量は,約4.5億トンであり,産業廃棄物が約85%,一般廃棄物が約15%(ごみ10%,し尿約5%)と,産業廃棄物が多くを占めている。循環型社会づくりを目指した施策の推進により,廃棄物の排出抑制,再生利用が進められ,最終処分量は減少傾向にあるが,ゼロにすることはできない。最終処分場の適地が少なくなっていること,新規建設にあたっての住民合意等が得にくいこと等から,最終処分場における環境問題等に的確に対応し,住民等との信頼関係を構築して,廃棄物最終処分場,特に産業廃棄物最終処分場の安定的確保に努めていく必要がある。
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