Laboratoire Sciences et Ingénierie, Matériaux et Procédés, UMR CNRS-INPG-UJF 5266, PHELMA-Grenoble-INP, BP 75, 38402 Saint Martin d'Hères Cedex, France.
J Phys Condens Matter. 2011 Oct 12;23(40):404205. doi: 10.1088/0953-8984/23/40/404205. Epub 2011 Sep 19.
We have characterized the short-range order in the liquid and undercooled states of Au-Si alloy at the eutectic composition using molecular dynamics simulations. The interactions are described via a modified embedded-atom model refined to take into account the liquid properties. For the eutectic liquid, the local structure is characterized by a strong Au-Si affinity, namely a well-pronounced chemical short-range order which leads to the slowing down of the formation of icosahedral local motifs in the undercooled regime. Moreover we discuss the influence of this peculiar local structure on the dynamic and thermodynamic properties of the liquid phase and compare our results with available experimental data.
我们使用分子动力学模拟对共晶成分的 Au-Si 合金的液体和过冷状态中的短程有序进行了表征。通过改进的嵌入原子模型描述相互作用，该模型经过精细调整以考虑液体性质。对于共晶液体，局部结构的特点是 Au-Si 亲和力强，即明显的化学短程有序，这导致在过冷状态下二十面体局部图案的形成速度减慢。此外，我们还讨论了这种特殊的局部结构对液相的动力学和热力学性质的影响，并将我们的结果与现有实验数据进行了比较。
