Publication Date

10-17-2017

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Physics and Astronomy, Ames Laboratory

OSTI ID+

1415792

Report Number

IS-J 9517

DOI

10.1039/C7CP05976K

Journal Title

Physical Chemistry Chemical Physics

Volume Number

19

First Page

30429

Last Page

30438

Abstract

The marginal glass-forming ability (GFA) of a binary Ni–Zr system is an issue to be explained considering numerous bulk metallic glasses (BMGs) found in a Cu–Zr system. Using molecular dynamics, the structures and dynamics of Ni50Zr50metallic liquid and glass are investigated at the atomistic level. To achieve a well-relaxed glassy sample, a sub-Tgannealing method is applied and the final sample is closer to the experiments than the models prepared by continuous cooling. With the state-of-the-art structural analysis tools such as cluster alignment and pair-wise alignment methods, two glass-forming motifs with some mixed traits of a metastable B2 crystalline phase and a crystalline Ni-centered B33 motif are found to be dominant in the undercooled liquid and glass samples. A new chemical order characterization on each short-range order (SRO) structure is accomplished based on the cluster alignment method. The significant amount of the crystalline motif and the few icosahedra in the glassy sample deteriorate the GFA.

Language

en

Department of Energy Subject Categories

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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