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题名:
Composition- and temperature-dependent liquid structures in Al-Cu alloys: an ab initio molecular dynamics and x-ray diffraction study
作者: Xiong, LH; Wang, XD; Cao, QP; Zhang, DX; Xie, HL; Xiao, TQ; Jiang, JZ
刊名: JOURNAL OF PHYSICS-CONDENSED MATTER
出版日期: 2017
卷号: 29, 期号:3, 页码:-
关键词: non-Arrhenius diffusivity ; Al-Cu binary alloys ; structural evolution ; ab initio molecular dynamics simulation ; x-ray diffraction
DOI: 10.1088/1361-648X/29/3/035101
文章类型: 期刊论文
英文摘要: The composition- and temperature-dependent liquid structures in eight Al-rich-Cu binary alloys (from hypoeutectic Al93Cu7 to hypereutectic Al70Cu30) have been experimentally and computationally studied by x-ray diffraction (XRD) experiments and ab initio molecular dynamics (AIMD) simulations. The remarkable agreements of structure factors for all liquid Al-rich-Cu alloys obtained from high-temperature high-energy XRD measurements and AIMD simulations have been achieved, which consolidates the analyses of structural evolutions in Al-rich-Cu liquids during the cooling processing by AIMD simulations. The heat capacity of liquid Al-rich-Cu alloys continuously increases and presents no abnormal peak when reducing the temperature, which differs from the reported prediction for 55-atom Al-rich-Cu nanoliquids. The diffusivities of Al and Cu undergo an increasing deviation from Arrhenius behavior by tuning Cu concentration from 7 to 30 atomic percentages, correlated to the local ordering in these liquids by means of coordination number, bond-angle distribution, Honeycutt-Andersen index, bond-orientational order and Voronoi tessellation analyses. Upon cooling, the microstructure of the liquid Al-rich-Cu alloys inclines to form Al2Cu crystal-like local atomic ordering, especially in the hypereutectic liquids. The favorable short-range ordering between Cu and Al atoms could cause the non-Arrhenius diffusion behavior.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000388700500001
ISSN号: 0953-8984
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/27280
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
Xiong, LH,Wang, XD,Cao, QP,et al. Composition- and temperature-dependent liquid structures in Al-Cu alloys: an ab initio molecular dynamics and x-ray diffraction study[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2017-01-01,29(3):-.
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