Reverse Monte Carlo modeling of atomic configuration for amorphous materials

Toshiharu Fukunaga, Keiji Itoh, Kazuhiro Mori, Masaaki Sugiyama

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish
Title of host publicationDesigning of Interfacial Structures in Advanced Materials and their Joints
EditorsMasaaki Naka
PublisherTrans Tech Publications Ltd
Pages51-56
Number of pages6
ISBN (Print)9783908451334
DOIs
Publication statusPublished - Jan 1 2007
Externally publishedYes
EventInternational Workshop on Designing of Interfacial Structures in Advanced Materials and their Joints, DIS 2006 - Osaka, Japan
Duration: May 18 2006May 20 2006

Publication series

NameSolid State Phenomena
Volume127
ISSN (Print)1012-0394
ISSN (Electronic)1662-9779

Other

OtherInternational Workshop on Designing of Interfacial Structures in Advanced Materials and their Joints, DIS 2006
CountryJapan
CityOsaka
Period5/18/065/20/06

Keywords

  • Diffraction
  • Disordered material
  • Simulation
  • Structure

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Reverse Monte Carlo modeling of atomic configuration for amorphous materials'. Together they form a unique fingerprint.

  • Cite this

    Fukunaga, T., Itoh, K., Mori, K., & Sugiyama, M. (2007). Reverse Monte Carlo modeling of atomic configuration for amorphous materials. In M. Naka (Ed.), Designing of Interfacial Structures in Advanced Materials and their Joints (pp. 51-56). (Solid State Phenomena; Vol. 127). Trans Tech Publications Ltd. https://doi.org/10.4028/www.scientific.net/SSP.127.51