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First-principles calculations on Mg/Al_2CO interfaces

机译：Mg / Al_2CO界面的第一性原理计算

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摘要

The electronic structure, work of adhesion, and interfacial energy of the Mg(0002)/Al_2CO(0001) interface were studied with the first-principles calculations to clarify the heterogeneous nucleation potential of Al_2CO particles in Mg melt. AlO-terminated Al_2CO(0001) slabs with seven atomic layers were adopted for interfacial model geometries. Results show that the "Over O" stacking interface is more stable than the "Over Al" stacking interface due to the larger interfacial adhesion and stronger mixed ionic/metallic bond formed across the interface. The calculated interfacial energies of Mg/Al_2CO depend on the value of △μ_(Al)+ △μ_c, proving Al_2CO particles can exist stably in Mg-Al alloys melt and become effective nuclea-tion substrate for α-Mg grain under certain conditions. The above calculation and corresponding analysis provide strong theoretical support to the Al_2CO nucleus hypothesis from interfacial atomic structure and atomic bonding energy considerations.
机译：用第一性原理计算研究了Mg（0002）/ Al_2CO（0001）界面的电子结构，粘附功和界面能，以阐明Al_2CO颗粒在Mg熔体中的非均相成核潜能。采用具有七个原子层的AlO端接的Al_2CO（0001）平板进行界面模型几何设计。结果表明，“ Over O”堆叠界面比“ Over Al”堆叠界面更稳定，这是由于较大的界面粘合力和跨界面形成的更强的离子/金属混合键。计算出的Mg / Al_2CO界面能取决于△μ_（Al）+△μ_c的值，证明Al_2CO颗粒可以稳定地存在于Mg-Al合金中，并在一定条件下成为α-Mg晶粒的有效核化基质。上述计算和相应的分析从界面原子结构和原子键合能的考虑为Al_2CO核假说提供了有力的理论支持。

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  • 来源
    《Applied Surface Science》 |2013年第ptab期|879-884|共6页
  • 作者

    F. Wang; K. Li; N.G.Zhou;

  • 作者单位

    School of Mechanical and Electrical Engineering, Nanchang University, Nanchang 330031, China;

    School of Mechanical and Electrical Engineering, Nanchang University, 999 Xuefu Road, Honggutan District, Nanchang 330031, China;

    School of Mechanical and Electrical Engineering, Nanchang University, Nanchang 330031, China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    First-principles calculation; Interface; Al_2CO; Grain refining; Magnesium alloy;

    机译：第一性原理计算;接口;Al_2CO;晶粒细化;镁合金;

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