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Title: Strong correlation of atomic thermal motion in the first coordination shell of a Cu-Zr metallic glass

Abstract

We demonstrate a strong correlation of atomic thermal motions in the first coordination shell of Cu{sub 50}Zr{sub 50} metallic glass using molecular dynamics simulations, which explains directly the small thermal expansion coefficient calculated by the first maxima of pair correlation functions. The vibrational anisotropy in the glass is found to be even higher than in crystalline copper. The parallel-perpendicular anisotropy gradually decreases upon heating. The anisotropy in Zr-Zr is the strongest bonds among all the interatomic bonds, which is also very stable near the glass transition at 700 K. Structurally, the anisotropy can be correlated to Cu-centered (0 2 8 1) clusters.

Authors:
;  [1];  [1]
  1. IFW Dresden, Institut fuer Komplexe Materialien, Helmholtzstrasse 20, D-01069 Dresden (Germany)
Publication Date:
OSTI Identifier:
22162757
Resource Type:
Journal Article
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 102; Journal Issue: 8; Other Information: (c) 2013 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0003-6951
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; ANISOTROPY; CHEMICAL BONDS; COPPER; COPPER ALLOYS; CORRELATION FUNCTIONS; CORRELATIONS; METALLIC GLASSES; MOLECULAR DYNAMICS METHOD; SIMULATION; THERMAL EXPANSION; ZIRCONIUM ALLOYS

Citation Formats

Zhang, Y., Mattern, N., Eckert, J., and Institut fuer Werkstoffwissenschaft, Technische Universitaet Dresden, D-01062 Dresden. Strong correlation of atomic thermal motion in the first coordination shell of a Cu-Zr metallic glass. United States: N. p., 2013. Web. doi:10.1063/1.4792752.
Zhang, Y., Mattern, N., Eckert, J., & Institut fuer Werkstoffwissenschaft, Technische Universitaet Dresden, D-01062 Dresden. Strong correlation of atomic thermal motion in the first coordination shell of a Cu-Zr metallic glass. United States. https://doi.org/10.1063/1.4792752
Zhang, Y., Mattern, N., Eckert, J., and Institut fuer Werkstoffwissenschaft, Technische Universitaet Dresden, D-01062 Dresden. 2013. "Strong correlation of atomic thermal motion in the first coordination shell of a Cu-Zr metallic glass". United States. https://doi.org/10.1063/1.4792752.
@article{osti_22162757,
title = {Strong correlation of atomic thermal motion in the first coordination shell of a Cu-Zr metallic glass},
author = {Zhang, Y. and Mattern, N. and Eckert, J. and Institut fuer Werkstoffwissenschaft, Technische Universitaet Dresden, D-01062 Dresden},
abstractNote = {We demonstrate a strong correlation of atomic thermal motions in the first coordination shell of Cu{sub 50}Zr{sub 50} metallic glass using molecular dynamics simulations, which explains directly the small thermal expansion coefficient calculated by the first maxima of pair correlation functions. The vibrational anisotropy in the glass is found to be even higher than in crystalline copper. The parallel-perpendicular anisotropy gradually decreases upon heating. The anisotropy in Zr-Zr is the strongest bonds among all the interatomic bonds, which is also very stable near the glass transition at 700 K. Structurally, the anisotropy can be correlated to Cu-centered (0 2 8 1) clusters.},
doi = {10.1063/1.4792752},
url = {https://www.osti.gov/biblio/22162757}, journal = {Applied Physics Letters},
issn = {0003-6951},
number = 8,
volume = 102,
place = {United States},
year = {Mon Feb 25 00:00:00 EST 2013},
month = {Mon Feb 25 00:00:00 EST 2013}
}