Voronoi analysis of the structure of Cu-Zr and Ni-Zr metallic glasses

T. Fukunaga, K. Itoh, T. Otomo, K. Mori, M. Sugiyama, H. Kato, M. Hasegawa, Akihiko Hirata, Y. Hirotsu, A. C. Hannon

Research output: Contribution to journalArticle

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Abstract

The structures of Cu-Zr and Ni-Zr metallic glasses have been studied by neutron diffraction and Reverse Monte Carlo (RMC) modeling. A pre-peak at Q∼17 nm-1 was observed in the structure factor, S(Q), of Ni-Zr metallic glasses, and this is associated with the Ni-Ni partial structure factor was well reproduced by the RMC modeling. An analysis of Voronoi polyhedra in the RMC simulations was used to characterise the different atomic configurations around Zr, Ni and Cu atoms. 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 trigonal prismatic-like, Archimedian antiprismatic-like, and similar polyhedra, with smaller total coordination numbers less than 10. In contrast, icosahedron-like polyhedra with total coordination numbers in excess of 11 are preferred for Cu.

Original languageEnglish
Pages (from-to)893-897
Number of pages5
JournalIntermetallics
Volume14
Issue number8-9
DOIs
Publication statusPublished - 2006 Aug 1
Externally publishedYes

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Metallic glass
Atoms
Neutron diffraction

Keywords

  • B. Glasses, metallic
  • C. Rapid solidification processing
  • E. Simulations, Monte Carlo
  • F. Diffraction

ASJC Scopus subject areas

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

Fukunaga, T., Itoh, K., Otomo, T., Mori, K., Sugiyama, M., Kato, H., ... Hannon, A. C. (2006). Voronoi analysis of the structure of Cu-Zr and Ni-Zr metallic glasses. Intermetallics, 14(8-9), 893-897. https://doi.org/10.1016/j.intermet.2006.01.006

Voronoi analysis of the structure of Cu-Zr and Ni-Zr metallic glasses. / Fukunaga, T.; Itoh, K.; Otomo, T.; Mori, K.; Sugiyama, M.; Kato, H.; Hasegawa, M.; Hirata, Akihiko; Hirotsu, Y.; Hannon, A. C.

In: Intermetallics, Vol. 14, No. 8-9, 01.08.2006, p. 893-897.

Research output: Contribution to journalArticle

Fukunaga, T, Itoh, K, Otomo, T, Mori, K, Sugiyama, M, Kato, H, Hasegawa, M, Hirata, A, Hirotsu, Y & Hannon, AC 2006, 'Voronoi analysis of the structure of Cu-Zr and Ni-Zr metallic glasses', Intermetallics, vol. 14, no. 8-9, pp. 893-897. https://doi.org/10.1016/j.intermet.2006.01.006
Fukunaga T, Itoh K, Otomo T, Mori K, Sugiyama M, Kato H et al. Voronoi analysis of the structure of Cu-Zr and Ni-Zr metallic glasses. Intermetallics. 2006 Aug 1;14(8-9):893-897. https://doi.org/10.1016/j.intermet.2006.01.006
Fukunaga, T. ; Itoh, K. ; Otomo, T. ; Mori, K. ; Sugiyama, M. ; Kato, H. ; Hasegawa, M. ; Hirata, Akihiko ; Hirotsu, Y. ; Hannon, A. C. / Voronoi analysis of the structure of Cu-Zr and Ni-Zr metallic glasses. In: Intermetallics. 2006 ; Vol. 14, No. 8-9. pp. 893-897.
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AB - The structures of Cu-Zr and Ni-Zr metallic glasses have been studied by neutron diffraction and Reverse Monte Carlo (RMC) modeling. A pre-peak at Q∼17 nm-1 was observed in the structure factor, S(Q), of Ni-Zr metallic glasses, and this is associated with the Ni-Ni partial structure factor was well reproduced by the RMC modeling. An analysis of Voronoi polyhedra in the RMC simulations was used to characterise the different atomic configurations around Zr, Ni and Cu atoms. 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 trigonal prismatic-like, Archimedian antiprismatic-like, and similar polyhedra, with smaller total coordination numbers less than 10. In contrast, icosahedron-like polyhedra with total coordination numbers in excess of 11 are preferred for Cu.

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