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

Nobuhisa Fujima; Toshiharu Hoshino; Mikio Fukuhara

doi:10.1063/1.4817500

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

Nobuhisa Fujima, Toshiharu Hoshino, Mikio Fukuhara

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

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 language	English
Article number	063501
Journal	Journal of Applied Physics
Volume	114
Issue number	6
DOIs	https://doi.org/10.1063/1.4817500
Publication status	Published - 2013 Aug 14

ASJC Scopus subject areas

Physics and Astronomy(all)

Access to Document

10.1063/1.4817500

Fingerprint Dive into the research topics of 'Local structures and structural phase change in Ni-Zr-Nb glassy alloys composed of Ni5Zr5Nb3 icosahedral clusters'. Together they form a unique fingerprint.

Cite this

@article{65c5baa8e0f94d1b9c602a3befc198a6,

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

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.",

author = "Nobuhisa Fujima and Toshiharu Hoshino and Mikio Fukuhara",

note = "Funding Information: This work was supported by Grant-In-Aid for Scientific Research (KAKENHI) from Japan Society for the Promotion of Science (Grant No. 24560802 and 23310070). ",

year = "2013",

month = aug,

day = "14",

doi = "10.1063/1.4817500",

language = "English",

volume = "114",

journal = "Journal of Applied Physics",

issn = "0021-8979",

publisher = "American Institute of Physics Publising LLC",

number = "6",

}

TY - JOUR

T1 - Local structures and structural phase change in Ni-Zr-Nb glassy alloys composed of Ni5Zr5Nb3 icosahedral clusters

AU - Fujima, Nobuhisa

AU - Hoshino, Toshiharu

AU - Fukuhara, Mikio

N1 - Funding Information: This work was supported by Grant-In-Aid for Scientific Research (KAKENHI) from Japan Society for the Promotion of Science (Grant No. 24560802 and 23310070).

PY - 2013/8/14

Y1 - 2013/8/14

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84883381738&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84883381738&partnerID=8YFLogxK

U2 - 10.1063/1.4817500

DO - 10.1063/1.4817500

M3 - Article

AN - SCOPUS:84883381738

VL - 114

JO - Journal of Applied Physics

JF - Journal of Applied Physics

SN - 0021-8979

IS - 6

M1 - 063501

ER -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint Dive into the research topics of 'Local structures and structural phase change in Ni-Zr-Nb glassy alloys composed of Ni<sub>5</sub>Zr<sub>5</sub>Nb<sub>3</sub> icosahedral clusters'. Together they form a unique fingerprint.

Cite this