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Title: Crystal genes in a marginal glass-forming system of Ni 50Zr 50

Abstract

Glass-forming motifs with B2 traits are found. A perfect Ni-centered B33 motif deteriorates the glass-forming ability of Ni 50Zr 50. 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 Ni 50Zr 50 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.

Authors:
 [1];  [2]; ORCiD logo [3];  [4];  [4]; ORCiD logo [5]
  1. 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)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States); Zhejiang Univ., Hangzhou (China). Dept. of Applied Physics, College of Science
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  5. Northwestern Polytechnical Univ., Xi'an (China). MOE Key Lab. of Materials Physics and Chemistry under Extraordinary Conditions, School of Natural and Applied Sciences
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1415792
Report Number(s):
IS-J-9517
Journal ID: ISSN 1463-9076; PPCPFQ; TRN: US1800851
Grant/Contract Number:  
11304279; 11364007; 51271149; 51671160; AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 19; Journal Issue: 45; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Wen, T. Q., Tang, L., Sun, Y., Ho, K. M., Wang, C. Z., and Wang, N. Crystal genes in a marginal glass-forming system of Ni50Zr50. United States: N. p., 2017. Web. doi:10.1039/C7CP05976K.
Wen, T. Q., Tang, L., Sun, Y., Ho, K. M., Wang, C. Z., & Wang, N. Crystal genes in a marginal glass-forming system of Ni50Zr50. United States. doi:10.1039/C7CP05976K.
Wen, T. Q., Tang, L., Sun, Y., Ho, K. M., Wang, C. Z., and Wang, N. Tue . "Crystal genes in a marginal glass-forming system of Ni50Zr50". United States. doi:10.1039/C7CP05976K. https://www.osti.gov/servlets/purl/1415792.
@article{osti_1415792,
title = {Crystal genes in a marginal glass-forming system of Ni50Zr50},
author = {Wen, T. Q. and Tang, L. and Sun, Y. and Ho, K. M. and Wang, C. Z. and Wang, N.},
abstractNote = {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-Tg 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.},
doi = {10.1039/C7CP05976K},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 45,
volume = 19,
place = {United States},
year = {2017},
month = {10}
}

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