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Atomistic approach to design favored compositions for the ternary Al-Mg-Ca metallic glass formation

机译：原子方法设计三元Al-Mg-Ca金属玻璃形成所需成分

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An interatomic potential is first constructed for the Al-Mg-Ca system under the formalism of long-range smoothed second-moment approximation of tight-binding scheme, and then applied in Monte Carlo simulations to compare the relative stability of a crystalline solid solution versus its disordered counterpart using solid solution models. Simulation results not only predict a glass formation region (GFR), within which the Al-Mg-Ca metallic glass formation is energetically favoured, but also derive the amorphisation driving force (ADF), i.e., the energy difference between the solid solution and disordered state. The ADF is proposed to be positively correlated to the glass forming ability (GFA), suggesting that the larger the ADF is, the easier it is to produce the amorphous alloy and the more stable it is. Moreover, Voronoi tessellation analysis shows a distinct arrangement of Al (Mg, Ca)-centered cluster, correlating closely to the atomic radii and the formation energy of the components. The predictions are fairly consistent with the experimental results reported so far.
机译：首先在紧密结合方案的长距离平滑第二矩近似形式下为Al-Mg-Ca系统构建原子间势，然后将其应用于蒙特卡罗模拟以比较晶体固溶体与使用固态解决方案模型的无序对应对象。仿真结果不仅可以预测玻璃形成区域（GFR），在其中大力促进Al-Mg-Ca金属玻璃的形成，而且还可以得出非晶化驱动力（ADF），即固溶体与无序之间的能量差州。提出了ADF与玻璃形成能力（GFA）呈正相关，这表明ADF越大，越容易生产非晶态合金，并且越稳定。此外，Voronoi镶嵌分析显示了以Al（Mg，Ca）为中心的簇的独特排列，与原子半径和组分的形成能密切相关。这些预测与迄今为止报道的实验结果相当一致。

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