摘要

本論文目的在探討奈米級磨粒在工件上滾動所引發的現象。作法上，故將在電腦叢集的架構下，透過分子動力學模擬觀察磨粒受力的現象，以及衍生工件表面之粗度及變質層的現象。(透過改變模擬的不同之操作條件-磨粒滾動速度、環境溫度、磨粒與工件間的吸附程度)。最後提出說法解釋模擬所得到的結果。

分子模擬結果顯示，整顆磨粒的受力主要來自於磨粒後端和工件表層原子的交互作用。磨粒滾動速度愈快，磨粒在運動方向上的受力呈現先增加後飽合的情況。磨粒受力並不敏感於溫度的變化。磨粒和工件之間的吸附程度愈大，磨粒所受來自工件表層的力量亦愈大。工件表面的粗度會受磨粒滾動速度、環境溫度、磨粒和工件之間的吸附程度所影響，環境溫度愈高及磨粒和工件之間的吸附程度愈大，工件表面的粗度明顯會增大。磨粒滾動速度愈大，工件表面的粗度會先增加後減少。但工件表面的變質層厚度在速度或溫度或吸附效應下，不存在顯著差異。

Abstract
This study is to examine the phenomena caused by rolling action of a nano-particle against the work surface. The analysis was done by the molecular dynamics method. The distributed computing scheme was adopted in these simulations to increase the computing efficiency. The study includes the interfacial force between the nano-particle, the work and the roughness of the work surface, and the damage layer thickness of the work surface. It is done by first identifying the main factors, and then to understand how the phenomena is affected by these factors. Finally, the results of these simulations were discussed.

The results show that the interactive force most comes from the breaking process between the work surface and the nano-particle. When the nano-particle’s rolling speed is increased, the interactive force is enhanced. But if the speed has reached a high value, the interactive force will be saturated. The interactive force is not significantly affected by temperature. When the adhesive strength between the nano-particle and the work is higher, the interactive force is higher. The roughness of the work surface is affected by the rolling speed of the nano-particle, the temperature, and the adhesive strength between the nano-particle and the work. If the temperature or the interactive force is higher, the roughness of the work surface is higher. If the rolling speed is higher, the roughness of the work surface will increase. But if the rolling speed has reached a high value, the roughness of the work surface will not increase. The damage layer thickness of the work surface is little affected by the rolling speed of the nano-particle or temperature or the adhesive strength between the nano-particle and the work surface.

目錄
謝誌…………………………………………………………………..…Ⅰ
英文摘要………………………………………………………………..Ⅱ
中文摘要………………………………………………………………..Ⅲ
目錄……………………………………………………………………..Ⅳ
圖索引…………………………………………………………………..Ⅶ
表索引………………………………………………………………..…ⅩⅡ
第一章 緒論……………………………………………………………..1
1.1前言………………………………………………………….1
1.2.拋光及其所遭遇困難………………………………….……3
1.3探討奈米尺度下物理現象的方法………………………….7
1.4研究動機……………..……………………………………..10
1.5研究方法……………………………………………………11
1.6內容說明……………………………………………………13
第二章 拋光所遭遇瓶頸
2.1拋光簡介……………………………………………………14
2.2液動壓拋光法及拋光移除材料的機制簡介……………... 15
2.3拋光特性的極限……………………………………………19
第三章 分子動力學簡介
3.1分子動力學的歷史…………………………………………24
3.2位勢能函數介紹……………………………………………26
3.3運動方程式…………………………………………………31
3.4 Verlet list及link cell法……………….……………33
3.5平行運算………………………….………………………..35
3.5.1原子個數分散……………………………….……….35
3.5.2力分散……………………………………………….36
3.5.3空間分散…………………………………………….37
3.6邊界條件……………………………………………………38
3.6.1幾何邊界………………………………………….…38
3.6.2 熱邊界.…………………………………….………..39
第四章 平行處理軟硬體建構…………………………………………42
4.1硬體之建構－建構電腦叢集………………………………42
4.1.1電腦叢集架構……………………………………….43
4.1.2 slave電腦數目之最佳選擇………………………...43
4.2 軟體之選用………………………………………………..50
4.2.1 平行處理軟體……………………………………...50
4.2.2 程式語言及編譯器………………………………...52

第五章 進一步改善分子動力學運算效率的方式…………………....53
5.1 邊界移動法………………………………………..………54
5.2原子作用力的簡化計算…………………………………....59
5.3資料傳輸的簡化方式………………………………….…...63

第六章 模擬結果..…………………………………………………....69
6.1模擬條件設定…………………………………………..…..69
6.1.1模擬假設…………………………………………..69
6.1.2模擬參數之設定及分析指標的選擇………..……71
6.2 模擬結果…………………………………………………..77
6.2.1 速度效應………………………………………...77
6.2.2 溫度效應……………………………………...…81
6.2.3 吸附力效應……………………………………...83
6.3 趨勢歸納…………………………………………………..86

第七章 討論……………………………………………………………89
第八章 結論……………………………………………………………97

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