用分子动力学方法对纳米单晶金和碳纳米管/金(CNT/Au)复合材料在拉伸下的力学行为进行了模拟研究.其中,CNT/Au复合材料根据嵌入到金基体中的碳纳米管的轴向方向与拉伸方向平行和垂直而采用2种不同的模型,即水平嵌入和垂直嵌入.在模拟中,分别用多体紧束缚(TB)势、经验Tersoff势和长程Lennard-Jones(L-J)势描述金原子间、碳原子间以及金原子与碳原子之间的相互作用.计算结果表明:平行嵌入碳纳米管的CNT/Au复合材料的杨氏模量比纳米单晶金的杨氏模量大很多,但是垂直嵌入碳纳米管的CNT/Au复合材料的杨氏模量比金的杨氏模量稍低,且垂直嵌入碳纳米管的CNT/Au复合材料的屈服应力和屈服应变明显低于纳米单晶金的屈服应力和应变.
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