Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102230
Title: Cooling rate dependence of simulated Cu64.5Zr35.5 metallic glass structure
Authors: Ryltsev, R. E.
Klumov, B. A.
Chtchelkatchev, N. M.
Shunyaev, K. Y.
Issue Date: 2016
Publisher: American Institute of Physics Inc.
Citation: Cooling rate dependence of simulated Cu64.5Zr35.5 metallic glass structure / R. E. Ryltsev, B. A. Klumov, N. M. Chtchelkatchev, et al. — DOI 10.1063/1.4958631 // Journal of Chemical Physics. — 2016. — Vol. 145. — Iss. 3. — 034506.
Abstract: Using molecular dynamics simulations with embedded atom model potential, we study structural evolution of Cu64.5Zr35.5 alloy during the cooling in a wide range of cooling rates γ (1.5, 109, 1013) K/s. Investigating short- and medium-range orders, we show that the structure of Cu64.5Zr35.5 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 γmin = 1.5 109 K/s. Analysing the structure of the glass at γmin, we observe the formation of nano-sized crystalline grain of Cu2Zr intermetallic compound with the structure of Cu2Mg Laves phase. The structure of this compound is isomorphous with that for Cu5Zr 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 γmin. © 2016 Author(s).
Keywords: COOLING
CRYSTAL ATOMIC STRUCTURE
GEOMETRY
GLASS
INTERMETALLICS
METALLIC GLASS
MOLECULAR DYNAMICS
SOLDERING ALLOYS
COOLING RATES
CRYSTALLINE GRAINS
EMBEDDED ATOM MODELS
GLASS STRUCTURE
MEDIUM RANGE ORDER
MOLECULAR DYNAMICS SIMULATIONS
STRUCTURAL EVOLUTION
STRUCTURAL MOTIFS
COPPER COMPOUNDS
URI: http://hdl.handle.net/10995/102230
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84979519247
PURE ID: 1055753
ed13640a-b638-4b53-9485-9c89051e8454
ISSN: 219606
DOI: 10.1063/1.4958631
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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