Icosahedral medium-range order formed in Mg70Zn30 metallic glass: a larger-scale molecular dynamics simulation

doi:10.1088/1674-1056/20/6/066102

中国物理B ›› 2011, Vol. 20 ›› Issue (6): 66102-066102.doi: 10.1088/1674-1056/20/6/066102

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Icosahedral medium-range order formed in Mg₇₀Zn₃₀ metallic glass: a larger-scale molecular dynamics simulation

侯兆阳¹, 王晋国¹, 刘让苏², 田泽安²

(1)College of Science, Xidian University, Xián 710071, China; (2)School of Physics and Microelectronics Science, Hunan University, Changsha 410082, China

收稿日期:2010-11-05 修回日期:2011-01-08 出版日期:2011-06-15 发布日期:2011-06-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 50831003) and the Special Fund for Basic Scientific Research of Central Colleges, Changán Univeristy (Grant No. CHD2009JC169).

Icosahedral medium-range order formed in Mg₇₀Zn₃₀ metallic glass: a larger-scale molecular dynamics simulation

Hou Zhao-Yang(侯兆阳)^a)†, Liu Rang-Su(刘让苏)^b), Tian Ze-An(田泽安)^b), and Wang Jin-Guo(王晋国)^a)

^a College of Science, Xidian University, Xián 710071, China; ^b School of Physics and Microelectronics Science, Hunan University, Changsha 410082, China

Received:2010-11-05 Revised:2011-01-08 Online:2011-06-15 Published:2011-06-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 50831003) and the Special Fund for Basic Scientific Research of Central Colleges, Changán Univeristy (Grant No. CHD2009JC169).

摘要/Abstract

摘要： A larger-scale Mg₇₀Zn₃₀ alloy system including 100000 atoms has been simulated by using the molecular dynamics method to investigate the icosahedral medium-range order (IMRO) formed in the Mg₇₀Zn₃₀ metallic glass. It is found that the simulated pair distribution function of Mg₇₀Zn₃₀ metallic glass is in good agreement with the experimental results. The glass transition temperature T_g is near 450 K under the cooling rate of 1×10¹² K/s. The icosahedral local structures play a critical role in the formation of metallic glass, and they are the dominant local configurations in the Mg₇₀Zn₃₀ metallic glass. The IMRO in the Mg₇₀Zn₃₀ metallic glass is characterized by certain types of extended icosahedral clusters combined by intercross-sharing atoms in the form of chains or dendrites. The size distributions of these IMRO clusters present a magic number sequence of 19, 23, 25, 27, 29, 31, 33, 35, 37, 39,..., and the magic clusters can be classified into three types according to their compactness. The IMRO clusters grow rapidly in a low-dimensional way with cooling, but this growth is limited near T_g.

Abstract: A larger-scale Mg₇₀Zn₃₀ alloy system including 100000 atoms has been simulated by using the molecular dynamics method to investigate the icosahedral medium-range order (IMRO) formed in the Mg₇₀Zn₃₀ metallic glass. It is found that the simulated pair distribution function of Mg₇₀Zn₃₀ metallic glass is in good agreement with the experimental results. The glass transition temperature T_g is near 450 K under the cooling rate of 1×10¹² K/s. The icosahedral local structures play a critical role in the formation of metallic glass, and they are the dominant local configurations in the Mg₇₀Zn₃₀ metallic glass. The IMRO in the Mg₇₀Zn₃₀ metallic glass is characterized by certain types of extended icosahedral clusters combined by intercross-sharing atoms in the form of chains or dendrites. The size distributions of these IMRO clusters present a magic number sequence of 19, 23, 25, 27, 29, 31, 33, 35, 37, 39,..., and the magic clusters can be classified into three types according to their compactness. The IMRO clusters grow rapidly in a low-dimensional way with cooling, but this growth is limited near T_g.

Key words: molecular dynamics simulation, medium-range order, Mg₇₀Zn₃₀ metallic glass

中图分类号: (Structure of simple liquids)

61.20.Ne

64.70.pe (Metallic glasses) 61.46.Bc (Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))

侯兆阳, 刘让苏, 田泽安, 王晋国. Icosahedral medium-range order formed in Mg₇₀Zn₃₀ metallic glass: a larger-scale molecular dynamics simulation[J]. 中国物理B, 2011, 20(6): 66102-066102.

Hou Zhao-Yang(侯兆阳), Liu Rang-Su(刘让苏), Tian Ze-An(田泽安), and Wang Jin-Guo(王晋国). Icosahedral medium-range order formed in Mg₇₀Zn₃₀ metallic glass: a larger-scale molecular dynamics simulation[J]. Chin. Phys. B, 2011, 20(6): 66102-066102.

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Icosahedral medium-range order formed in Mg₇₀Zn₃₀ metallic glass: a larger-scale molecular dynamics simulation

Icosahedral medium-range order formed in Mg₇₀Zn₃₀ metallic glass: a larger-scale molecular dynamics simulation

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