本研究利用分子靜力學探討不同晶面的單晶銅金屬Cu(100)、Cu(110)及雙晶銅金屬Cu(100)/Cu(110)、Cu(110)/Cu(100)於奈米壓痕及奈米刮痕下的機械性質及變形機制。
本研究利用奈米壓痕過程中所得到之力量-位移曲線及影響深度-位移曲線及所統計之平均鍵長變化量來探討材料的變形機制。對於單晶銅系統中，探針的下壓與材料內部差排的移動是控制基板原子影響深度的主要因素。然而在雙晶銅系統中，由於界面的存在阻擋差排的移動，其界面型態將成為控制基板原子影響深度的主要因素。
最後，本研究亦分別對單晶銅金屬及雙晶銅金屬做奈米刮痕分析，藉由統計奈米刮痕過程中不同壓痕深度及不同刮痕長度下平均鍵長變化量來探討材料變形過程中結構的變化，並藉此比較在奈米壓痕及奈米刮痕兩種不同的受力情形之下材料的變形機制。

The mechanical properties and the deformation mechanism of Cu single crystal metal and bi-crystal Cu metals are explored by the molecular statics simulations for the nanoindentation and nanoscratching process.
In the simulation of nanoindentation, the relationship of load, influenced depth and displacement are obtained to investigate the deformation mechanism of Cu metals. The variations of averaged bond length are used to understand condition of atoms deformation. For the nanoindentation on two single crystal surfaces, our results indicate that the influenced depths can be affected by the tip indentation and the motion of dislocations. In the case of the bi-crystal system, because the interfaces between two crystal orientations can provide the resistance to the motions of dislocation, the influenced depths can be affected by the existence of the interface.
Eventually, the variations of averaged bond length are also used to explore the structural deformation under the different nanoindentation depths and nanoscratching distances during the nanoscratching process. Moreover, the deformation mechanism during nanoindentation and nanoscratching process are also discussed in this article.

圖目錄 III
表目錄 IV
符號說明 V
中文摘要 VI
ABSTRACT VII
第一章 序論 1
1.1 研究目的與動機 1
1.2 奈米壓痕及奈米刮痕簡介 4
1.3 文獻回顧 5
1.4 本文架構 8
第二章 分子靜力學理論及方法 9
2.1 最佳化理論 9
2.2 勢能函數 12
2.2.1 銅原子之交互作用勢能 12
2.2.2 銅原子與碳原子之交互作用勢能 13
2.3 週期邊界的處理 15
第三章 數值方法 17
3.1 鄰近原子表列數值方法 17
3.1.1 截斷半徑法(Cut-off method) 17
3.1.2 維理表列法(Verlet List) 18
3.1.3 巢室表列法(Cell Link) 21
3.1.4 維理表列結合巢室表列法 (Verlet list combine Cell Link) 23
3.2 模擬流程圖 25
第四章 結果分析與討論 27
4.1 雙晶銅金屬之機械性質探討 27
4.1.1 壓痕物理模型之建構 27
4.1.2 壓痕深度與影響深度之關係 27
4.1.3 雙晶銅金屬之機械性質分析 30
4.2 雙晶銅金屬之磨耗性質探討 40
4.2.1 奈米刮痕模型之建構 40
4.2.1 奈米刮痕之結構分析 40
第五章 結論 56
參考文獻 57

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