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
ISSN1044-5803
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
DOI10.1016/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
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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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