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首页> 外文期刊>Philosophical Magazine Letters >Atomic ordering at the interfaces between liquid Al and solid MgO: An Ab Initio molecular dynamics study
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Atomic ordering at the interfaces between liquid Al and solid MgO: An Ab Initio molecular dynamics study

机译：液体AL与实体MgO之间的界面的原子序：AB Initio分子动力学研究

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Magnesia (MgO) particles inevitably exist in Al-Mg based alloys and can act as potential nucleation sites during solidification processing. In this paper we investigated the effect of MgO substrates on the atomic ordering in the liquid Al adjacent to the liquid Al/solid MgO interfaces using an ab initio molecular dynamics approach. We found that at thermal equilibrium, on the O-terminated MgO{1 1 1} surface forms an Al-terminating layer that contains vacancies and is thus atomically rough. In contrast, we found that both Mg-terminating MgO{1 1 1} and MgO{0 0 1} substrates are stable in liquid Al. The analysis suggests that the MgO{1 1 1} substrate with a new Al-terminating layer has much less templating power for atomic ordering in the liquid Al compared with that of the Mg-terminated MgO{1 1 1} substrate. In addition, there is also little atomic ordering in the liquid Al adjacent to the MgO{0 0 1} substrate due to the chemical interaction between the substrate surface and the liquid Al.
机译：氧化镁（MgO）颗粒不可避免地存在于基于Al-Mg基合金中，并且可以在凝固过程中作为潜在的成核位点。在本文中，我们使用AB Initio分子动力学方法研究了MgO基质对液体Al /实体MgO接口邻近液体Al的原子排序的影响。我们发现在热平衡时，在O封端的MgO {111 1}表面上形成含有空位的Al-终端层，因此是原子粗糙的。相反，我们发现Mg终止MgO {111 1}和MgO {0 0 1}底物在液体中是稳定的。该分析表明，具有新的Al终端层的MgO {1111}衬底对于液体Al中的原子排序的模板功率低得多，而与Mg封端的MgO {11111}衬底相比。另外，由于基板表面和液体Al之间的化学相互作用，在MgO {0 0 1}衬底附近的液体A中也存在很少的原子序。

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