臺灣博碩士論文加值系統

本研究使用分子動力學(molecular dynamics,MD)模擬方法，模擬層狀奈米薄膜銅銀/鋯的機械特性及變形機制，透過硬度及彈性回復率做線性分析。其方式為奈米壓痕及奈米刮刻進行模擬試驗，在奈米壓痕下透過銀比例效應及溫度效應分析其機械特性所造成之影響，並且在壓痕過程中觀察到原子的相變過程；在奈米刮刻下透過溫度效應比較。模擬結果顯示銀的添加對於多層膜的機械性質有顯著的強化效果；溫度效應方面發現隨著溫度的升高，差排長度會隨之減少，作用力則會隨著溫度升高而下降。刮刻試驗下的平均摩擦係數在高溫及低溫下表現出小差異，表明在溫度範圍內黏合力行為相似。

This work applies molecular dynamics (MD) simulations to study the mechanical properties and deformation mechanisms of Cu-Ag/Zr layered nanofilms by linear analysis of hardness and elastic recovery. The effect of the mechanical properties was analyzed by the silver scaling and temperature effects under nanoindentation. Besides, the atoms' phase transformation was observed during the indentation process. The temperature effect was also compared under the nanoscratch process. The simulation results show that the silver addition significantly strengthens the multilayer films' mechanical properties. In addition, the differential length and the force decrease as temperature increases. The average friction coefficients under the scratch test showed minor differences at high and low temperatures, indicating that the adhesion behavior was similar in the investigated temperature range.

摘要 .............................. i
Abstract .......................... ii
致謝 .............................. iii
目錄 .............................. iv
表目錄 ............................ vi
圖目錄 ............................ vii
符號說明 ........................... ix
第一章 緒論
1.1 前言 ........................... 1
1.2 研究動機與目的 .................. 2
1.3 本文架構 ....................... 4
第二章 文獻回顧
2.1 多層結構文獻探討 ................ 5
2.2 奈米壓痕文獻探討 ................ 6
2.3 奈米刮刻文獻探討 ................ 6
第三章 研究方法 .................... 7
3.1 分子動力學基本理論 ............... 7
3.2 原子間作用力與勢能函數 ........... 8
3.2.1 鍵結力與能量 ...................8
3.2.2 原子間鍵結 ................... 10
3.2.3 勢能函數...................... 11
3.3 系綜觀念 ....................... 14
3.4 初始條件設定 ................... 15
3.5 邊界條件設定 ................... 17
3.5.1 週期性邊界 ................... 17
3.5.2 最小映像法則 ................. 17
3.6 預測修正法 ..................... 19
3.6.1 Gear五階預測修正法 ........... 19
3.6.2 Verlet法 .................... 21
3.7 速度分布法則 ................... 23
3.8 截斷半徑 ....................... 23
3.8.1 Verlet表列法 ................. 24
3.8.2 Cell Link表列法 .............. 25
3.8.3 Verlet結合Cell Link表列法 .... 26
3.9 無因次式 ....................... 27
3.10 原子級應力 .................... 29
3.10.1 Virial stress .............. 29
3.10.2 Von-Mises stress ........... 30
3.11 徑向分布函數 .................. 30
3.12 應變 ......................... 31
3.13 模擬流程 ..................... 31
第四章 物理模型與模擬參數設置
4.1 物理模型及相關參數 ............. 33
4.2 勢能參數設定 .................. 37
4.3 機械效應之運算 ................ 38
4.3.1 硬度 ....................... 38
4.3.2 彈性回復率之影響 ............ 38
4.3.3 摩擦係數 ................... 39
第五章 結果與討論
5.1 壓痕過程之分析................. 40
5.2 壓痕試驗的銀比例效應分析........ 49
5.3 壓痕試驗的溫度效應分析.......... 59
5.4 刮刻過程之分析 ................ 66
5.5 刮刻試驗的溫度效應分析 ......... 68
第六章 結論與建議
6.1 結論 ......................... 73
6.2 建議與未來展望 ................ 74
參考文獻 .......................... 75
簡歷 ............................. 85

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