Local structures and structural phase change in Ni-Zr-Nb glassy alloys composed of Ni5Zr5Nb3 icosahedral clusters

Nobuhisa Fujima, Toshiharu Hoshino, Mikio Fukuhara

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7 Citations (Scopus)

Abstract

We construct a local structural model for Ni-Zr-Nb glassy alloys, Ni 48Zr40Nb24, which contains eight icosahedra of Ni5Zr5Nb3 as the structural units. We fully optimize the 112-atom structures by first principles calculation, and find two characteristic phases in the structures depending on the alignment of the icosahedra: an amorphous phase where the icosahedral structure well remains and a periodic phase corresponding to crystallization where the icosahedra change to fcc-like cuboctahedra. Nb atom-clustering may play a key role in anti-crystallization.

Original languageEnglish
Article number063501
JournalJournal of Applied Physics
Volume114
Issue number6
DOIs
Publication statusPublished - 2013 Aug 14

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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