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Title: Cooling rate dependence of simulated Cu{sub 64.5}Zr{sub 35.5} metallic glass structure

Abstract

Using molecular dynamics simulations with embedded atom model potential, we study structural evolution of Cu{sub 64.5}Zr{sub 35.5} alloy during the cooling in a wide range of cooling rates γ ∈ (1.5 ⋅ 10{sup 9}, 10{sup 13}) K/s. Investigating short- and medium-range orders, we show that the structure of Cu{sub 64.5}Zr{sub 35.5} metallic glass essentially depends on cooling rate. In particular, a decrease of the cooling rate leads to an increase of abundances of both the icosahedral-like clusters and Frank-Kasper Z16 polyhedra. The amounts of these clusters in the glassy state drastically increase at the γ{sub min} = 1.5 ⋅ 10{sup 9} K/s. Analysing the structure of the glass at γ{sub min}, we observe the formation of nano-sized crystalline grain of Cu{sub 2}Zr intermetallic compound with the structure of Cu{sub 2}Mg Laves phase. The structure of this compound is isomorphous with that for Cu{sub 5}Zr intermetallic compound. Both crystal lattices consist of two types of clusters: Cu-centered 13-atom icosahedral-like cluster and Zr-centered 17-atom Frank-Kasper polyhedron Z16. That suggests the same structural motifs for the metallic glass and intermetallic compounds of Cu–Zr system and explains the drastic increase of the abundances of these clusters observed at γ{sub min}.

Authors:
 [1];  [2];  [1];  [1]
  1. Institute of Metallurgy, Ural Branch of Russian Academy of Sciences, 101 Amundsen Str., 620016 Ekaterinburg (Russian Federation)
  2. L.D. Landau Institute for Theoretical Physics, Russian Academy of Sciences, 2 Kosygina Str., 119334 Moscow (Russian Federation)
Publication Date:
OSTI Identifier:
22675953
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 3; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COOLING; COPPER ALLOYS; CRYSTAL LATTICES; GLASS; INTERMETALLIC COMPOUNDS; LAVES PHASES; MAGNESIUM ALLOYS; METALLIC GLASSES; MOLECULAR DYNAMICS METHOD; SIMULATION; ZIRCONIUM ALLOYS

Citation Formats

Ryltsev, R. E., Ural Federal University, 19 Mira Str., 620002 Ekaterinburg, L.D. Landau Institute for Theoretical Physics, Russian Academy of Sciences, 2 Kosygina Str., 119334 Moscow, Klumov, B. A., Aix-Marseille-Université, CNRS, Laboratoire PIIM, UMR 7345, 13397 Marseille Cedex 20, High Temperature Institute, Russian Academy of Sciences, 13/2 Izhorskaya Str., 125412 Moscow, Chtchelkatchev, N. M., L.D. Landau Institute for Theoretical Physics, Russian Academy of Sciences, 2 Kosygina Str., 119334 Moscow, Moscow Institute of Physics and Technology, 9 Institutskiy Per., Dolgoprudny, 141700 Moscow Region, All-Russia Research Institute of Automatics, 22 Sushchevskaya, 127055 Moscow, Shunyaev, K. Yu., and Ural Federal University, 19 Mira Str., 620002 Ekaterinburg. Cooling rate dependence of simulated Cu{sub 64.5}Zr{sub 35.5} metallic glass structure. United States: N. p., 2016. Web. doi:10.1063/1.4958631.
Ryltsev, R. E., Ural Federal University, 19 Mira Str., 620002 Ekaterinburg, L.D. Landau Institute for Theoretical Physics, Russian Academy of Sciences, 2 Kosygina Str., 119334 Moscow, Klumov, B. A., Aix-Marseille-Université, CNRS, Laboratoire PIIM, UMR 7345, 13397 Marseille Cedex 20, High Temperature Institute, Russian Academy of Sciences, 13/2 Izhorskaya Str., 125412 Moscow, Chtchelkatchev, N. M., L.D. Landau Institute for Theoretical Physics, Russian Academy of Sciences, 2 Kosygina Str., 119334 Moscow, Moscow Institute of Physics and Technology, 9 Institutskiy Per., Dolgoprudny, 141700 Moscow Region, All-Russia Research Institute of Automatics, 22 Sushchevskaya, 127055 Moscow, Shunyaev, K. Yu., & Ural Federal University, 19 Mira Str., 620002 Ekaterinburg. Cooling rate dependence of simulated Cu{sub 64.5}Zr{sub 35.5} metallic glass structure. United States. https://doi.org/10.1063/1.4958631
Ryltsev, R. E., Ural Federal University, 19 Mira Str., 620002 Ekaterinburg, L.D. Landau Institute for Theoretical Physics, Russian Academy of Sciences, 2 Kosygina Str., 119334 Moscow, Klumov, B. A., Aix-Marseille-Université, CNRS, Laboratoire PIIM, UMR 7345, 13397 Marseille Cedex 20, High Temperature Institute, Russian Academy of Sciences, 13/2 Izhorskaya Str., 125412 Moscow, Chtchelkatchev, N. M., L.D. Landau Institute for Theoretical Physics, Russian Academy of Sciences, 2 Kosygina Str., 119334 Moscow, Moscow Institute of Physics and Technology, 9 Institutskiy Per., Dolgoprudny, 141700 Moscow Region, All-Russia Research Institute of Automatics, 22 Sushchevskaya, 127055 Moscow, Shunyaev, K. Yu., and Ural Federal University, 19 Mira Str., 620002 Ekaterinburg. 2016. "Cooling rate dependence of simulated Cu{sub 64.5}Zr{sub 35.5} metallic glass structure". United States. https://doi.org/10.1063/1.4958631.
@article{osti_22675953,
title = {Cooling rate dependence of simulated Cu{sub 64.5}Zr{sub 35.5} metallic glass structure},
author = {Ryltsev, R. E. and Ural Federal University, 19 Mira Str., 620002 Ekaterinburg and L.D. Landau Institute for Theoretical Physics, Russian Academy of Sciences, 2 Kosygina Str., 119334 Moscow and Klumov, B. A. and Aix-Marseille-Université, CNRS, Laboratoire PIIM, UMR 7345, 13397 Marseille Cedex 20 and High Temperature Institute, Russian Academy of Sciences, 13/2 Izhorskaya Str., 125412 Moscow and Chtchelkatchev, N. M. and L.D. Landau Institute for Theoretical Physics, Russian Academy of Sciences, 2 Kosygina Str., 119334 Moscow and Moscow Institute of Physics and Technology, 9 Institutskiy Per., Dolgoprudny, 141700 Moscow Region and All-Russia Research Institute of Automatics, 22 Sushchevskaya, 127055 Moscow and Shunyaev, K. Yu. and Ural Federal University, 19 Mira Str., 620002 Ekaterinburg},
abstractNote = {Using molecular dynamics simulations with embedded atom model potential, we study structural evolution of Cu{sub 64.5}Zr{sub 35.5} alloy during the cooling in a wide range of cooling rates γ ∈ (1.5 ⋅ 10{sup 9}, 10{sup 13}) K/s. Investigating short- and medium-range orders, we show that the structure of Cu{sub 64.5}Zr{sub 35.5} metallic glass essentially depends on cooling rate. In particular, a decrease of the cooling rate leads to an increase of abundances of both the icosahedral-like clusters and Frank-Kasper Z16 polyhedra. The amounts of these clusters in the glassy state drastically increase at the γ{sub min} = 1.5 ⋅ 10{sup 9} K/s. Analysing the structure of the glass at γ{sub min}, we observe the formation of nano-sized crystalline grain of Cu{sub 2}Zr intermetallic compound with the structure of Cu{sub 2}Mg Laves phase. The structure of this compound is isomorphous with that for Cu{sub 5}Zr intermetallic compound. Both crystal lattices consist of two types of clusters: Cu-centered 13-atom icosahedral-like cluster and Zr-centered 17-atom Frank-Kasper polyhedron Z16. That suggests the same structural motifs for the metallic glass and intermetallic compounds of Cu–Zr system and explains the drastic increase of the abundances of these clusters observed at γ{sub min}.},
doi = {10.1063/1.4958631},
url = {https://www.osti.gov/biblio/22675953}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 3,
volume = 145,
place = {United States},
year = {Thu Jul 21 00:00:00 EDT 2016},
month = {Thu Jul 21 00:00:00 EDT 2016}
}