All-Electron Mixed-Basis Calculation of Structurally Optimized Titanium Nitride Clusters

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<I>Ab initio</I> total energy calculations based on the local density approximation (LDA) and the adiabatic approximation has attracted considerable attention as a conceptually new method. It is capable of describing dynamically the stability and reactivity of clusters, surfaces and bulk materials at finite temperatures, in principle, without using any adjustable parameters. Consequently, Ohno <I>et al</I>. have developed the all-electron mixed-basis approach which is applicable to the molecular dynamics of objects in any atomic environment. Titanium Nitride has unique features, such as self-lubricity, high wear resistance, high melting point, and high hardness, and the application to artificial bone and cutting tools, among others, is expected. We calculated optimized structures of titanium nitride micro clusters and compared these with silicon nitride which is tetravalent also. Both TiN<SUB>2</SUB> and SiN<SUB>2</SUB> clusters form isosceles triangles. The Ti–N bondlengths in TiN and TiN<SUB>2</SUB> are much shorter than in the bulk.

収録刊行物

  • Materials transactions

    Materials transactions 43(3), 482-484, 2002-03-01

    日本金属学会

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各種コード

  • NII論文ID(NAID)
    10012321699
  • NII書誌ID(NCID)
    AA1151294X
  • 本文言語コード
    ENG
  • 資料種別
    ART
  • ISSN
    13459678
  • NDL 記事登録ID
    6111122
  • NDL 雑誌分類
    ZP41(科学技術--金属工学・鉱山工学)
  • NDL 請求記号
    Z53-J286
  • データ提供元
    CJP書誌  NDL  IR  J-STAGE 
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