First-Principles Calculation on the Stable Structure and Adhesive Strength of Ni/Fe(100) or Cu/Fe(100) Interfaces

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  • Nakanishi Ryota
    Graduate School of Department of System Engineering, Okayama Prefectural University
  • Sueoka Koji
    Department of System Engineering, Okayama Prefectural University
  • Shiba Seiji
    Department of System Engineering, Okayama Prefectural University
  • Fukutani Seishiro
    Department of System Engineering, Okayama Prefectural University
  • Hino Makoto
    Metallic Materials Group, Department of Mechanical Engineering, Industrial Technology Research Institute of Okayama Prefecture
  • Murakami Koji
    Metallic Materials Group, Department of Mechanical Engineering, Industrial Technology Research Institute of Okayama Prefecture

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  • ニッケル/鉄(100)界面と銅/鉄(100)界面の最安定構造と密着性に関する第一原理計算
  • ニッケル テツ 100 カイメン ト ドウ テツ 100 カイメン ノ サイアンテイ コウゾウ ト ミッチャクセイ ニ カンスル ダイイチ ゲンリ ケイサン

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Abstract

  The maintenance of the adhesion of material interfaces is important in many technological fields. In this paper, we performed first principles calculation to understand the stable structure and adhesive strength of metallic material interfaces, Ni layer or Cu layer on Fe(100) surface formed by metal plating.<br>    In order to confirm the accuracy of our calculation, we have calculated the total energy and the [100] Young's modulus of Fe, Ni or Cu single crystal, by taking the spin-polarization into account. It was found that the calculated result of the crystal structure and lattice constant of these metals agreed satisfactorily with the values determined by experiments. The calculated [100] Young's modulus of Fe, Ni and Cu was 136.7 GPa, 173.7 GPa and 122.2 GPa, respectively.<br>    Furthermore, we have calculated the stable configuration of Ni atoms at Fe(100) surface. Ni atoms take the corresponding position to the bcc structure of Fe (100) substrate. Similar result was obtained for Cu atoms at Fe(100) surface.<br>    The stable structure of the interfaces of 5 Ni layer/5 Fe(100) layer was determined, which was supported by TEM analysis of plated Ni layer on Fe(100) surface. The calculation also showed that the strength of adhesion of the Ni/Fe(100) interface stronger than that of the Cu/Fe(100) interface.<br>

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