Cooling rate dependence of simulated Cu64.5Zr35.5 metallic glass structure / Ryltsev R. E.,Klumov B. A.,Chtchelkatchev N. M.,Shunyaev K. Yu. // JOURNAL OF CHEMICAL PHYSICS. - 2016. - V. 145, l. 3.

ISSN/EISSN:

0021-9606 / 1089-7690

Type:

Article

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 gamma is an element of (1.5 center dot 10(9),10(13)) 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 gamma(min) = 1.5 center dot 10(9) K/s. Analysing the structure of the glass at gamma(min), 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 gamma(min). Published by AIP Publishing.

Author keywords:

LENNARD-JONES SYSTEM; CU-ZR SYSTEM; HARD-SPHERE PACKINGS; BOND-ORIENTATIONAL ORDER; RANDOM-CLOSE PACKING; SQUARE-WELL FLUID; INTERMETALLIC COMPOUNDS; MOLECULAR-DYNAMICS; COPPER-ZIRCONIUM; PHASE-TRANSITION

DOI:

10.1063/1.4958631

Web of Science ID:

ISI:000381384300034

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	JUL 21
Publisher	AMER INST PHYSICS
Address	1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA
Language	English
Article-Number	034506
EISSN	1089-7690
Keywords-Plus	LENNARD-JONES SYSTEM; CU-ZR SYSTEM; HARD-SPHERE PACKINGS; BOND-ORIENTATIONAL ORDER; RANDOM-CLOSE PACKING; SQUARE-WELL FLUID; INTERMETALLIC COMPOUNDS; MOLECULAR-DYNAMICS; COPPER-ZIRCONIUM; PHASE-TRANSITION
Research-Areas	Chemistry; Physics
Web-of-Science-Categories	Chemistry, Physical; Physics, Atomic, Molecular \& Chemical
ResearcherID-Numbers	Ryltsev, Roman/A-3813-2014
ORCID-Numbers	Ryltsev, Roman/0000-0003-1746-8200 Chtchelkatchev, Nikolay/0000-0002-7242-1483
Funding-Acknowledgement	Russian Science Foundation {[}RNF 14-13-00676, 14-12-01185]; A{*}MIDEX - French Government Investissements dAvenir program {[}ANR-11-IDEX-0001-02]; {[}RNF 14-50-00124]
Funding-Text	Molecular dynamics simulations and the access to ``Uran{''} cluster were supported by the Russian Science Foundation (Grant No. RNF 14-13-00676). Structural analysis was supported by the Russian Science Foundation (Grant No. 14-12-01185). Program codes for local orientational order analysis were developed within the frames of Grant No. RNF 14-50-00124. B.A.K. was supported by A{*}MIDEX Grant No. ANR-11-IDEX-0001-02 funded by the French Government Investissements dAvenir program.
Number-of-Cited-References	84
Usage-Count-Last-180-days	6
Usage-Count-Since-2013	26
Journal-ISO	J. Chem. Phys.
Doc-Delivery-Number	DT3MC