Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101930
Title: Polytetrahedral structure and glass-forming ability of simulated Ni-Zr alloys
Authors: Klumov, B. A.
Ryltsev, R. E.
Chtchelkatchev, N. M.
Issue Date: 2018
Publisher: American Institute of Physics Inc.
Citation: Klumov B. A. Polytetrahedral structure and glass-forming ability of simulated Ni-Zr alloys / B. A. Klumov, R. E. Ryltsev, N. M. Chtchelkatchev. — DOI 10.1063/1.5041325 // Journal of Chemical Physics. — 2018. — Vol. 149. — Iss. 13. — 134501.
Abstract: Binary Cu-Zr system is a representative bulk glassformer demonstrating high glass-forming ability (GFA). From the first glance, the Ni-Zr system is the most natural object to expect the same behavior because nickel and copper are neighbors in the periodic table and have similar physicochemical properties. However, it is known that the Ni-Zr system has worse GFA than the Cu-Zr one. To understand the underlying physics, we investigate the NiαZr1−α system in whole concentration range α ∈ [0, 1]. Doing molecular dynamic simulations with a reliable embedded atom model potential, we show that the simulated Ni-Zr system also has relatively low GFA, which is comparable to that for an additive binary Lennard-Jones mixture without any chemical interaction. Icosahedral local ordering in Ni-Zr alloys is known to be less pronounced than that in the Cu-Zr ones; we see that as well. However, the icosahedron is not the only structural motif responsible for GFA. We find that the local structure of glassy NiαZr1−α alloys at 0.3 < α < 0.65 can be described in terms of Z11-Z16 Kasper polyhedra with high density of topological defects including icosahedra as a part of this family. Concentration of topologically perfect Kasper polyhedra appears to be several times smaller than that in Cu-Zr. This is the reason for relatively poor GFA of the Ni-Zr system. © 2018 Author(s).
Keywords: BINARY ALLOYS
COPPER ALLOYS
GEOMETRY
GLASS
MOLECULAR DYNAMICS
NICKEL ALLOYS
TOPOLOGY
CHEMICAL INTERACTIONS
CONCENTRATION RANGES
EMBEDDED ATOM MODELS
GLASS-FORMING ABILITY
LENNARD JONES MIXTURE
PHYSICOCHEMICAL PROPERTY
STRUCTURAL MOTIFS
TOPOLOGICAL DEFECT
ZIRCONIUM ALLOYS
URI: http://hdl.handle.net/10995/101930
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85054413992
PURE ID: 8176547
c7c29dc9-459b-404a-86a8-5ecc3d3e29fe
ISSN: 219606
DOI: 10.1063/1.5041325
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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