臺灣博碩士論文加值系統

本論文使用分子動力學(Molecular Dynamicx, MD)模擬鑽石方柱衝頭對銀薄膜內含有雜質缺陷，以及雙晶粒銀薄膜試片進行奈米轉印分析。探討轉印製程的塑性變形機制、成型孔形貌與底部回復現象。其中單衝頭轉印之試片其薄膜內的雜質缺陷是設置於方形衝頭的兩側，而雙衝頭轉印之試片其薄膜內的雜質缺陷是設置於衝頭之間，用以觀察雜質對於變形機制的影響。雙晶粒銀薄膜之模擬試片為(100)-(11 ̅0)晶面所結合而成，衝頭壓印位置皆在薄膜之晶界處，用以探討不同晶面所形成的晶界對於成型孔之影響。此外，改變衝頭間距進行奈米轉印，探討衝頭間距對轉印品質之影響。
模擬結果顯示，FCC的銀薄膜結構在壓印過程中，差排會受到雜質缺陷的干涉，使得差排滑移受到阻礙，進而影響成型孔之形貌。在雙晶粒銀薄膜之奈米轉印過程中，晶界亦會影響差排之滑移，隨著衝頭持續下壓，晶界會因為表面能之差異而產生遷移現象。在雙衝頭奈米轉印過程中，雜質顆粒會影響衝頭之間薄膜表面的形貌，若間距太小雙衝頭間之薄膜會產生凹陷的現象。

In this study, molecular dynamics (MD) are used to simulate the nanoimprinting behaviors of Ag thin films with impurities using a cuboid diamond punch. Additionally, nanoimprinting behaviors of a bi-crystal silver film was also discussed. Wherein the single punch nanoimprinting acted to specimen, in which two impurities was set at the both side of the punch, separately. For double punches nanoimprinting, the silver film contained an impurity located between the punches in order to explore the effect of impurity on the deformation mechanism.
The specimen with bi-crystal silver thin film were constructed by (001)_(110) and (001)_(111) crystal. The imprinting position is located at the grain boundary of the silver thin film, so the effect of grain boundary on the geometrical characteristics of the formed hole could be investigated.
In addition, the effect of the pitch of the punches was changed to study the influence of nanoimprinting. The effect of the impurity defect on nanoimprinting behaviors with double punches was also investigated.
The simulation results show that the thin film structure of the FCC, the appearance of the forming hole is depended on the crystal orientation. In the indentation process, the sliding of the dislocation will be impeded by the impurity, resulting in dislocations piled up, thus affecting the shape of the formed hole.
In the process of nanoimprinting of bi-crystal silver thin film, the grain boundary will also affect the slippage of the dislocation. As the punch continued to press, the grain boundary will migrated due to the different of surface energies of the various crystal planes. As the results, the grain boundary effect for the plastic deformation mechanisms and the shape of the formed hole are obviously. In the process of double-punch nanoimprinting, impurity particles affect the formed hole that result in a cave located at the silver surface between the punches.

目錄
摘要 I
Abstract II
誌謝 III
目錄 IV
符號說明 VI
表索引 X
圖索引 XI
第一章 緒論 1
1.1 研究動機與目的 1
1.2 分子動力學文獻回顧 3
1.3 分子動力學應用於奈米轉印之進展 4
第二章 分子動力學基礎理論 7
2.1 分子動力學的基本假設 7
2.2 原子間相互作用力與勢能函數 7
2.3 運動方程式與演算法 11
2.4 Verlet表列法 14
2.5 週期性邊界 15
2.6 最小映像法則 16
2.7 無因次化 17
2.8 Centrosymmetry Parameter(CSP) 17
2.9 共同鄰近原子(Common neighbor analysis，CNA) 18
第三章 模擬步驟與模型建立 29
3.1 模擬步驟 29
3.1.1 初始設定(Initialization) 29
3.1.2 系統平衡(System Balance) 32
3.1.3 動態模擬(Dynamics Simulation) 33
3.2 模型建立 33
第四章 結果與討論 43
4.1 單衝頭對銀薄膜(001)晶面進行奈米轉印的製程 45
4.1.1保壓製程對銀薄膜(001)晶面的奈米轉印行為之影響 48
4.1.2保壓製程對銀薄膜(001)晶面含雜質顆粒的奈米轉印行為 63
4.1.3無保壓製程對銀薄膜(001)晶面的奈米轉印行為之影響 79
4.1.4無保壓製程對銀薄膜(001)晶面含雜質顆粒的奈米轉印行為 83
4.1.5 有/無保壓與有/無雜質之孔形貌比較 87
4.2 單衝頭對雙晶粒銀薄膜進行奈米轉印之分析 90
4.2.1單衝頭對[001]↑/(100)|(11 ̅0)/[110]↑銀薄膜進行奈米轉印分析 93
4.2.2單衝頭對[001]↑/(100)|(11 ̅0)/[111]↑銀薄膜進行奈米轉印分析 110
4.2.3 不同晶面之雙晶粒銀薄膜孔形貌比較 129
4.3 雜質顆粒對雙衝頭銀薄膜(001)晶奈米轉印之影響 131
4.3.1雙衝頭在銀薄膜(001)晶面的奈米轉印行為 134
4.3.2含雜質對銀薄膜(001)晶面雙衝頭奈米轉印的影響 151
4.3.3陣列式衝頭對有/無雜質之銀薄膜進行孔形貌之比較 169
4.4 雙衝頭間距對孔型貌之影響……………………………………173
第五章 結論與建議 180
5.1 結論 180
5.2 未來研究方向與建議 182
參考文獻 183

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