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Crystal genes in a marginal glass-forming system of Ni50Zr50

TitleCrystal genes in a marginal glass-forming system of Ni50Zr50
Publication TypeJournal Article
Year of Publication2017
AuthorsWen, TQ, Tang, L, Sun, Y, Ho, KM, Wang, CZ, Wang, N
JournalPhysical Chemistry Chemical Physics
Volume19
Pagination30429-30438
Date Published12
Type of ArticleArticle
ISBN Number1463-9076
Accession NumberWOS:000416054400014
Keywordsalloys, chemistry, Cu-Zr, liquids, mechanical-properties, metallic glasses, molecular-dynamics, ni-zr, packing, physics, range, transition
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 Ni50Zr50 metallic liquid and glass are investigated at the atomistic level. To achieve a well-relaxed glassy sample, a sub-T-g annealing 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.

DOI10.1039/c7cp05976k
Custom 1

Structures and Dynamics

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Exploratory Theory