Reverse Monte Carlo modeling of atomic configuration for amorphous materials

Toshiharu Fukunaga, Keiji Itoh, Kazuhiro Mori, Masaaki Sugiyama

研究成果

抄録

Reverse Monte Carlo (RMC) modeling, based on diffraction data, was applied to various kinds of amorphous materials to visualizing the three-dimensional atomic arrangement and to elucidate topological characteristics. For an as-grown amorphous carbon nanocoil, it could be clarified that graphene sheets are winding and the regular ABAB... stacking is lost and the configuration gradually changes to the hexagonal network with great regularity through heat treatment. Voronoi analysis of the RMC model could characterize the atomic configurations for NiZr2 and CuZr2 metallic glasses. The Zr environments are very similar in the two systems, but there are marked differences between the polyhedra around Ni and Cu atoms. The polyhedra around Ni atoms are dominated by prismatic-like polyhedra. In contrast, icosahedron-like polyhedra are preferred for Cu.

本文言語English
ホスト出版物のタイトルDesigning of Interfacial Structures in Advanced Materials and their Joints - Proceedings of the Int. Workshop on Designing of Interfacial Structures in Advanced Materials and their Joints, DIS'06
出版社Trans Tech Publications Ltd
ページ51-56
ページ数6
ISBN(印刷版)9783908451334
DOI
出版ステータスPublished - 1月 1 2007
外部発表はい
イベントInternational Workshop on Designing of Interfacial Structures in Advanced Materials and their Joints, DIS'06 - Osaka
継続期間: 5月 18 20065月 20 2006

出版物シリーズ

名前Solid State Phenomena
127
ISSN(印刷版)1012-0394

Other

OtherInternational Workshop on Designing of Interfacial Structures in Advanced Materials and their Joints, DIS'06
国/地域Japan
CityOsaka
Period5/18/065/20/06

ASJC Scopus subject areas

  • 原子分子物理学および光学
  • 材料科学一般
  • 凝縮系物理学

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