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
发表期刊	MATERIALS CHARACTERIZATION
ISSN	1044-5803
卷号	141 页码:41-48
文章类型	期刊论文
摘要	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.
关键词	Mechanical-behavior Structural Model Alloys Deformation Disorder Liquids System
DOI	10.1016/j.matchar.2018.04.036
收录类别	SCI
语种	英语
WOS记录号	WOS:000435428100005
引用统计
文献类型	期刊论文
条目标识符	http://ir.sinap.ac.cn/handle/331007/29010
专题	中科院上海应用物理研究所2011-2018年
作者单位	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
推荐引用方式 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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