本論文使用分子動力學(Molecular Dynamics, MD)模擬不同陣列衝頭於不同晶面的鎳薄膜以及鎳/鈀非晶合金進行奈米轉印行為，並改變陣列衝頭數量與衝頭尺寸來進行不同方式的製造程序，以分析不同晶體結構薄膜在壓印過程中的塑性變化機制與底部回復行為。此外改變陣列衝頭的間距並探討不同衝頭間距對成形孔貌的影響。
模擬結果顯示，FCC鎳單晶薄膜結構的壓印形貌是取決於不同差排滑動系統，具有方向性；鎳/鈀非晶合金其塑性機構則是利用原子間之自由體積(Free Volume) 以集團式的方式移動，不具有方向性。
在單衝頭的奈米壓印情況下，較小尺寸衝頭的回復量會因為衝頭與材料原子擠壓而使底部回復量大，平整度較差。在3×3陣列衝頭的壓印過程中，材料內部更容易發生差排干涉的現象，並影響周圍衝頭的底部受力變化與塑性回復量；而衝頭間距不能小於2倍衝頭距離，不然其成形孔側壁較容易因為衝頭下壓而造成凹陷的情形。在3×3陣列衝頭於鎳/鈀非晶薄膜的奈米轉印製程中，較能夠解釋不同自由邊界的差異性，且在過冷液區下進行奈米轉印會得到最為精確的成形孔形貌。

In this study, molecular dynamics (MD) is used to simulate the nanoimprinting behaviors of different crystal plane with Ni films and Ni/Pd amorphous film using 3×3 array cuboid diamond punch. Changed the number of array punches and punch size in different manufacturing procedures, and analyzed the plastic deformation and bottom recovery of different crystal structure. Moreover, changed the pitch of punch to investigate the critical pitch of punch in 3×3 array nanoimprinting.
The results show that the imprinted pattern of FCC single crystal films depends on slip direction of dislocation. The plastic mechanism of the Ni/Pd amorphous is based on the group by using the free volume theory between atoms without directionality. In the case of the single punch, the recovery of smaller-sized punch was more than bigger-sized punch, and the flatness was worse.
In the case of the 3×3 array punch, dislocation interference phenomenon was easy to be caused, not only affected the bottom of punch force and the recovery, but the pitch of the punch can’t smaller than 2 times the punch distance (2.4 nm). However, in the shortest pitch of the punches, the tractional force acting on the punch lightly increase with the depth of indentation because the surface concave effect resulted in the number of atoms contacting with the punch increasing slightly. During the amorphous nanoimprinting, the most precise shape of the pattern formed is carried out under the subcooling liquid zone. In this process, it is more likely to explain the difference about free boundaries effect.

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