Molecular dynamic-molecular orbital combined study on the solid state interfacial reaction under mechanical stressing

M. Senna, Y. Fujiwara, T. Isobe, J. Tanaka

研究成果: Conference article査読

18 被引用数 (Scopus)

抄録

A feature article based on the authors' works is given on the formation mechanisms of heterometalloxane bonds (HMB) at the solid interface between two dissimilar oxides or hydroxides under mechanical stress. After reviewing present understanding of HMB formation and associated technological advantages, principle and examples of computational analysis of HMB formation process are illustrated by using a molecular dynamics (MD) calculation and a discrete variational (DV)-Xα method, i.e. one of the molecular orbital (MO) calculation methods. Emphasis is laid on the importance of the states of low coordination and lower symmetry of the crystal field. Both states are easily acquired in a binary (hydr)oxide system under mechanical stress and play significant roles on the change of electronic states toward HMB formation and stabilization.

本文言語English
ページ(範囲)31-38
ページ数8
ジャーナルSolid State Ionics
141-142
DOI
出版ステータスPublished - 2001 5 1
イベント14th Intenational Symposium on the Reactivity of Solids - Budapest, Hungary
継続期間: 2000 8 272000 8 31

ASJC Scopus subject areas

  • 化学 (全般)
  • 材料科学(全般)
  • 凝縮系物理学

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