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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
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

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.

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Structures and Dynamics

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Exploratory Theory