本論文主要以分子動力學模式分析模擬奈米壓痕實驗的壓縮與卸載過程分子間之鏈鍵力與變形之關係，並分析奈米尺度下局部缺陷對壓痕實驗所獲薄膜機械性質之影響。文中利用壓痕負載與位移的關係曲線和最大荷重時的接觸投影面積，分別求得薄膜在壓痕點對應之硬度與彈性模數。Tersoff勢能函數被用來描述碳分子與矽分子間的鏈鍵運動行為，所模擬的物理模型包含壓痕探針(indenter)與被測薄膜兩部份，當基板材料為矽薄膜時，因壓痕探針材料硬度遠超過矽薄膜，故可忽略探針變形效應而將之假設為剛體以減少運算時間；當基板材料為鑽石薄膜時，則因兩者硬度相仿故不能忽略壓痕探針的磨耗與壓縮效應。文中分就下列參數：模型尺寸、壓痕速率、持壓時間、系統溫度、壓痕深度、局部空洞(void)大小、空洞位置及空位(vacancy)缺陷率，分析上述參數對壓痕試驗結果之影響。模擬結果顯示，局部缺陷的存在確實將影響壓痕實驗中負載與位移關係曲線，導致所測得之薄膜的硬度與彈性模數值明顯降低，此結果亦闡示了何以完美晶格結構薄膜模擬所得之彈性模數或硬度值何以遠大於一般大尺寸材料之對應值。

The effect of local defect on thin film mechanical properties is studied in this thesis. The molecular dynamics (MD) is employed to simulate and analyze the relation between intermolecular strength and deformation in the nanoindentation test. The variation of hardness and elastic modulus are simulated from the load-displacement response and the projected area of contact at the maximum load. In this study, Tersoff potential function is employed to describe the molecular behavior of nano-scale carbon and silicon films. The MD models of the diamond indenter and film are applied in the simulation. Due to the hardness different, the diamond indenter can be assumed rigid when silicon thin film was test. However, the indenter’s wear and compressive effects can not be ignored when diamond film were studied under nanoindentation simulation. The indentation parameter in the simulation includes substrate size, indentation velocity, peak hold time, system temperature, indentation depth, local void size, void position and vacancy rate. The results show that the hardness and elastic modulus of thin film may decrease significantly with considering the existence of local defect. The results also elucidated that the elastic modulus and hardness for perfect lattice structure thin films should be the upper bond value of the real bulk material.

目錄 I
圖目錄 IV
表目錄 VII
符號說明 VIII
中文摘要 XII
Abstract XIII
第一章 緒論 1
1-1前言 1
1-2文獻回顧 3
1-3 研究動機與目的 4
1-4 本文架構 5
第二章 基礎理論 6
2-1奈米壓痕量測理論 6
2-2分子動力學理論 12
2-2-1物理模型 12
2-2-2分子間作用力與勢能函數 13
第三章 數值模擬方法 25
3-1 週期邊界條件 25
3-2 運動方程式 26
3-2-1 Gear五階預測修正算法 26
3-2-2 Velocity Verlet方法 28
3-3 溫度修正-Rescaling方法 29
3-4 物理參數與無因次化 30
3-5 截斷半徑法 31
3-5-1 Verlet表列法 32
3-5-2 Cell link表列法 32
3-5-3 Verlet表列結合Cell link表列法 33
3-6 流程圖 34
第四章 模擬結果分析與討論 42
4-1壓痕變形機制與過程 42
4-2模擬系統分析 44
4-2-1模型高度收斂性分析 45
4-2-2模型寬度收斂性分析 45
4-2-3持壓時間效應 46
4-2-4壓痕速率收斂性分析 47
4-2-5壓痕探針壓縮與磨耗 48
4-3壓痕參數分析 49
4-3-1壓痕深度效應 49
4-3-2 溫度效應 50
4-3-3空洞大小效應 50
4-3-4空洞位置效應 51
4-3-5空位缺陷率對壓痕試驗結果的影響 51
第五章 結論與未來方向 81
5-1結論 81
5-2未來研究展望 82
參考文獻 83

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