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 publicationSolid State Phenomena
PublisherTrans Tech Publications Ltd
Pages51-56
Number of pages6
Volume127
ISBN (Print)9783908451334
DOIs
Publication statusPublished - 2007
Externally publishedYes
EventInternational Workshop on Designing of Interfacial Structures in Advanced Materials and their Joints, DIS'06 - Osaka, Japan
Duration: May 18 2006May 20 2006

Publication series

NameSolid State Phenomena
Volume127
ISSN (Print)10120394

Other

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

Fingerprint

amorphous materials
polyhedrons
Atoms
Graphite
Amorphous carbon
Metallic glass
configurations
Graphene
Diffraction
Heat treatment
metallic glasses
regularity
atoms
graphene
heat treatment
carbon
diffraction

Keywords

  • Diffraction
  • Disordered material
  • Simulation
  • Structure

ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)
  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Fukunaga, T., Itoh, K., Mori, K., & Sugiyama, M. (2007). Reverse Monte Carlo modeling of atomic configuration for amorphous materials. In Solid State Phenomena (Vol. 127, pp. 51-56). (Solid State Phenomena; Vol. 127). Trans Tech Publications Ltd. https://doi.org/10.4028/3-908451-33-7.51

Reverse Monte Carlo modeling of atomic configuration for amorphous materials. / Fukunaga, Toshiharu; Itoh, Keiji; Mori, Kazuhiro; Sugiyama, Masaaki.

Solid State Phenomena. Vol. 127 Trans Tech Publications Ltd, 2007. p. 51-56 (Solid State Phenomena; Vol. 127).

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

Fukunaga, T, Itoh, K, Mori, K & Sugiyama, M 2007, Reverse Monte Carlo modeling of atomic configuration for amorphous materials. in Solid State Phenomena. vol. 127, Solid State Phenomena, vol. 127, Trans Tech Publications Ltd, pp. 51-56, International Workshop on Designing of Interfacial Structures in Advanced Materials and their Joints, DIS'06, Osaka, Japan, 5/18/06. https://doi.org/10.4028/3-908451-33-7.51
Fukunaga T, Itoh K, Mori K, Sugiyama M. Reverse Monte Carlo modeling of atomic configuration for amorphous materials. In Solid State Phenomena. Vol. 127. Trans Tech Publications Ltd. 2007. p. 51-56. (Solid State Phenomena). https://doi.org/10.4028/3-908451-33-7.51
Fukunaga, Toshiharu ; Itoh, Keiji ; Mori, Kazuhiro ; Sugiyama, Masaaki. / Reverse Monte Carlo modeling of atomic configuration for amorphous materials. Solid State Phenomena. Vol. 127 Trans Tech Publications Ltd, 2007. pp. 51-56 (Solid State Phenomena).
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