Crystal genes in a marginal glass-forming system of Ni50Zr50

Wen, T. Q.; Tang, L.; Sun, Y.; Ho, K. M.; Wang, C. Z.; Wang, N.

doi:10.1039/C7CP05976K

Crystal genes in a marginal glass-forming system of Ni₅₀Zr₅₀

Journal Article · Tue Oct 17 00:00:00 EDT 2017 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C7CP05976K· OSTI ID:1415792

Wen, T. Q. ^[1]; Tang, L. ^[2]; ^[3]; Ho, K. M. ^[4]; Wang, C. Z. ^[4]; ^[5]

Northwestern Polytechnical Univ., Xi'an (China). MOE Key Lab. of Materials Physics and Chemistry under Extraordinary Conditions, School of Natural and Applied Sciences; Ames Lab. and Iowa State Univ., Ames, IA (United States)
Ames Lab. and Iowa State Univ., Ames, IA (United States); Zhejiang Univ., Hangzhou (China). Dept. of Applied Physics, College of Science
Ames Lab. and Iowa State Univ., Ames, IA (United States)
Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Northwestern Polytechnical Univ., Xi'an (China). MOE Key Lab. of Materials Physics and Chemistry under Extraordinary Conditions, School of Natural and Applied Sciences

Glass-forming motifs with B2 traits are found. A perfect Ni-centered B33 motif deteriorates the glass-forming ability of Ni₅₀Zr₅₀. The marginal glass-forming ability (GFA) of binary Ni-Zr system is an issue to be explained considering the numerous bulk metallic glasses (BMGs) found in the 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, 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 the metastable B2 crystalline phase and the 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.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1415792

Report Number(s):: IS-J--9517

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 45 Vol. 19; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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