Composition- and temperature-dependent liquid structures in Al-Cu alloys: an ab initio molecular dynamics and x-ray diffraction study
Xiong, LH; Wang, XD; Cao, QP; Zhang, DX; Xie, HL; Xiao, TQ; Jiang, JZ
2017
发表期刊JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN0953-8984
卷号29期号:3页码:-
文章类型期刊论文
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.
关键词Non-arrhenius Diffusivity Al-cu Binary Alloys Structural Evolution Ab Initio Molecular Dynamics Simulation X-ray Diffraction
DOI10.1088/1361-648X/29/3/035101
收录类别SCI
语种英语
WOS记录号WOS:000388700500001
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/27280
专题中科院上海应用物理研究所2011-2018年
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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,2017,29(3):-.
APA Xiong, LH.,Wang, XD.,Cao, QP.,Zhang, DX.,Xie, HL.,...&Jiang, JZ.(2017).Composition- and temperature-dependent liquid structures in Al-Cu alloys: an ab initio molecular dynamics and x-ray diffraction study.JOURNAL OF PHYSICS-CONDENSED MATTER,29(3),-.
MLA Xiong, LH,et al."Composition- and temperature-dependent liquid structures in Al-Cu alloys: an ab initio molecular dynamics and x-ray diffraction study".JOURNAL OF PHYSICS-CONDENSED MATTER 29.3(2017):-.
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