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 language | English |
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Article number | 063501 |
Journal | Journal of Applied Physics |
Volume | 114 |
Issue number | 6 |
DOIs | |
Publication status | Published - 2013 Aug 14 |
ASJC Scopus subject areas
- Physics and Astronomy(all)