运用三维分子动力学方法模拟了外延铝薄膜晶体中失配位错的形成过程.结果显示:失配度为fx=4%时,位错是通过薄膜表层原子的相对滑移来形核,形成一个伯格斯矢量为1/2[10 1]的刃型位错,该位错形成后会迅速向界面滑移,并稳定在离界面1～2个原子层上不动,同时在薄膜表面留下一个台阶.而失配度为fx=-4%时,位错形核是通过挤出一个四面体构型的原子团开始,形成一个伯格斯矢量为1/2[110]的刃型位错,该位错只能平行于界面滑移,位错稳定后离界面的距离比正失配度时的距离和热力学临界厚度都要大.
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