本研究主要是藉由分子動力學理論來模擬鎳基材在雷射輔助奈米壓印加工過程中，加工參數對壓印行為的影響，所壓印過程中探討的製程參數是分別為雷射能量密度、雷射脈衝時間寬度及模具壓印速度。模具採用可透光不吸收光之鑽石模具，模具尺寸為1.05nm×0.7nm×1.05nm；工件所採用的材料為鎳，尺寸為1.76nm×0.7nm×3.52nm，當雷射作用在工件時會使工件原子產生動能，並以遞減的方式往工件內部減小。本研究主要在於了解雷射輔助奈米壓印技術的基本原理與機制，同時希望經由理論分析與模擬找出雷射輔助奈米壓印技術的基礎理論模型與重要製程參數，以及這些參數對奈米結構之材料性質的影響，作為實際雷射製程技術改良與發展的依據。經由模擬結果發現：(1)當壓印深度相同，雷射能量越高，會使模具壓印所需的力量減小，而工件之平均應力也會隨著雷射能量越高而越小，與巨觀下材料變形之溫度效應相同；(2)在脈衝時間越長時，模具壓印所需的力量也會相對減小，這代表脈衝時間越長工件吸收雷射能量越久，使工件產生變形所需之力量也就越小；(3)在相同雷射能量下，當模具壓印速度越快，要使工件產生變形就必須施加更大的力量才可讓工件產生變形，而工件之平均應力也會隨著模具壓印速度越快而增加，這與巨觀下材料變形之應變率效應相同。

The objective of this thesis is to study the laser-assisted nanoimprint on nickel substrate with various laser energy densities, laser pulsed duration and mold imprint speeds by molecular dynamics theory. The diamond mold material was used to transmit the laser light. The workpiece material is nickel with a size of 1.76nm×0.7nm×3.52nm. The main task of the thesis is to investigate the basic principle and mechanism of the laser-assisted nanoimprint technology, and find out the elementary parameters in the laser-assisted nanoimprint technology. These parameters will be evaluated by numerical approach. In the numerical simulations, it can be found: (1) the mold loading will decrease while the laser energy increasing, the stress of workpiece also decreases while laser energy increasing, (2) the mold loading will decrease while the laser pulsed duration time increasing. (3) when the mold imprint speed is increased, the mold loading will increase to make the workpiece deform.

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