EXAFS and molecular dynamics simulation studies of Cu-Zr metallic glass: Short-to-medium range order and glass forming ability

doi:10.1016/j.matchar.2018.04.036

CAS OpenIR > 中科院上海应用物理研究所2011-2018年

	EXAFS and molecular dynamics simulation studies of Cu-Zr metallic glass: Short-to-medium range order and glass forming ability
	Lu, BF ; Kong, LT ; Laws, KJ ; Xu, WQ ; Jiang, Z ; Huang, YY ; Ferry, M ; Li, JF ; Zhou, YH
	2018
Source Publication	MATERIALS CHARACTERIZATION
ISSN	1044-5803
Volume	141 Pages:41-48
Subtype	期刊论文
Abstract	Atomic structures of Cu100-xZrx (x = 41.18-66.67) metallic glasses were investigated by extended X-ray absorption fine structure (EXAFS) spectroscopy and molecular dynamics (MD) simulations. It is demonstrated that both the fraction and average volume of the typical atomic clusters, characterized by Voronoi cells, are of compositional dependence. With the increasing of Zr content, the fraction of Cu and Zr centered Voronoi clusters with coordination number lower than 11 and 14 respectively increases, while that of clusters with larger coordination numbers reduces. Among the major Voronoi clusters, the Cu-centered icosahedra are distinctive. Their average volume is far smaller than that of the other Cu-centered Voronoi cells with the same coordination number. More importantly, they prefer to interlink into pentagon-rich icosahedral super-clusters. However, compared with their neighbors, the glasses with x = 44 and x = 50 exhibit no other particularity in Cu-centered icosahedra than a slightly enhanced interlink at x = 50 although glass forming ability (GFA) reaches a local maximum at these two compositions, indicating that there are other factors dominating the GFA change with composition. A significant reduction in free volume for the loosely packed regions takes place at x = 44 and x = 50, due to which the corresponding Cu-Zr metallic glasses have the maximum microhardness.
Keyword	Mechanical-behavior Structural Model Alloys Deformation Disorder Liquids System
DOI	10.1016/j.matchar.2018.04.036
Indexed By	SCI
Language	英语
WOS ID	WOS:000435428100005
Citation statistics	Cited Times:1[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.sinap.ac.cn/handle/331007/29010
Collection	中科院上海应用物理研究所2011-2018年
Affiliation	1.Lu, BF 2.Kong, LT 3.Laws, KJ 4.Xu, WQ 5.Jiang, Z 6.Huang, YY 7.Ferry, M 8.Li, JF 9.Zhou, YH
Recommended Citation GB/T 7714	Lu, BF,Kong, LT,Laws, KJ,et al. EXAFS and molecular dynamics simulation studies of Cu-Zr metallic glass: Short-to-medium range order and glass forming ability[J]. MATERIALS CHARACTERIZATION,2018,141:41-48.
APA	Lu, BF.,Kong, LT.,Laws, KJ.,Xu, WQ.,Jiang, Z.,...&Zhou, YH.(2018).EXAFS and molecular dynamics simulation studies of Cu-Zr metallic glass: Short-to-medium range order and glass forming ability.MATERIALS CHARACTERIZATION,141,41-48.
MLA	Lu, BF,et al."EXAFS and molecular dynamics simulation studies of Cu-Zr metallic glass: Short-to-medium range order and glass forming ability".MATERIALS CHARACTERIZATION 141(2018):41-48.

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