Polytetrahedral structure and glass-forming ability of simulated Ni–Zr alloys

• Published in: The Journal of chemical physics 2018-10, Vol.149 (13), p.134501-134501
• Main Authors: Klumov, B. A., Ryltsev, R. E., Chtchelkatchev, N. M.
• Format: Article
• Language: English
• Subjects: Alloy systems; Binary alloys; Computer simulation; Copper; Embedded atom method; Glass formation; Icosahedrons; Molecular dynamics; Nickel base alloys; Organic chemistry; Periodic table; Polyhedra; Zirconium
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.5041325

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.