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Journal of Shanghai University >

2020 , Vol. 26 >Issue 2: 216 - 226

DOI: https://doi.org/10.12066/j.issn.1007-2861.2038

Research Articles

Induced solidification of liquid Al from molecular dynamics simulation

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  • State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of Advanced Ferrometallurgy, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China

Received date: 2018-04-13

  Online published: 2018-12-21

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Abstract

Molecular dynamics (MD) simulation was applied to analyze the solidification of liquid Al induced by embedded solid nanoparticles with radii ranging from 0.37 to 2.4 nm. It was found that the critical temperature was proportional to the inverse of the nucleus radius, i.e., Gibbs-Thomson (G-T) effect, through which the G-T coefficient Γ and the bulk melting temperature Tmbulk were obtained, 1.41.4*10-7 Km and (985.36±11.25) K, respectively. The solid-liquid interfacial energy which was estimated (140.35±9.05)mJ/m2 from Γ, was very close to the calculated 149 mJ/m2 by capillary fluctuation method. It proved again that Turnbull underestimated this quantity experimentally (93 mJ/m2). The critical failure radius was extrapolated to be 0.91 nm. Meanwhile, the corresponding system temperature had reached the lower limit for the critical temperature, under which the system could be spontaneously nucleated, and the incubation time was somewhat random. Besides, the microstructure was characterized by the metastable cross stacking faults. When the embedded nucleus could serve as the nucleation core, the incubation time increased with increasing embedded nucleus radius. However, the growth rate decreased separately with the increasing embedded nucleus radius. The microstructure adopted the relatively stable lamellar structure.

Key words： induced solidification; Gibbs-Thomson (G-T) effect; solid-liquid interfacial energy; molecular dynamics (MD) simulation

Cite this article

YU Ronggang, LAI Qinmei, WANG Hao, WU Yongquan . Induced solidification of liquid Al from molecular dynamics simulation[J]. Journal of Shanghai University, 2020 , 26(2) : 216 -226 . DOI: 10.12066/j.issn.1007-2861.2038

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