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系統識別號 U0026-0812200915163012
論文名稱(中文) 以分子動力學模擬奈米碳錐對銅基板進行奈米壓印之研究
論文名稱(英文) Study of a carbon nano-cone indent on copper substrate by molecular dynamics simulation
校院名稱 成功大學
系所名稱(中) 工程科學系碩博士班
系所名稱(英) Department of Engineering Science
學年度 97
學期 2
出版年 98
研究生(中文) 陳鍵毅
研究生(英文) Chien-I Chen
電子信箱 n9695433@mail.ncku.edu.tw
學號 N9695433
學位類別 碩士
語文別 中文
論文頁數 65頁
口試委員 指導教授-黃吉川
口試委員-謝金源
口試委員-林振森
口試委員-王雲哲
口試委員-李旺龍
中文關鍵字 分子動力學  奈米碳錐  奈米壓印 
英文關鍵字 Carbon nanocone  Nanoindentation  Molecular dynamics 
學科別分類
中文摘要 本文利用分子動力學方法,模擬奈米碳錐作為一探針頭對銅基板進行奈米壓印研究。研究中指出奈米碳錐在壓印的過程中,碳錐末端會受到銅基板的徑向擠壓,使奈米碳錐變成扁平尖狀之結構。其奈米碳錐壓印在銅基板上之橫截面面積縮小,說明此加工所做之功變小,因為正向的抵抗力變小,且長度越長之奈米碳錐所需做之功越小。
在研究中指出奈米碳錐依照不同長度與溫度環境下,其加工性能可分為兩類,一類為加工過程中奈米碳錐在銅基板內部發生挫曲,另一類為奈米碳錐在銅基板外部發生挫曲。其第一類為可對銅基板完美加工至設定之理想深度,且進一步的分析發現此分類中越長的奈米碳錐,於壓印過程中所需要作功越少。將溫度提高會減少奈米碳錐變尖之效應,反而使壓硬過程產生更大的排斥力量,而造成需要較的的能量進行壓印。在壓印加工完成後發現,奈米碳錐對銅基板內原子結構所造成的破壞,僅發生在表面層的原子上且在低溫環境下則特別明顯。
英文摘要 This study dealt with deep nanoindentation of a copper substrate with single-walled carbon nanocones (SWCNCs) as the proximal probe tip, using molecular dynamics (MD) simulations. As an important feature, during the indentation the end part of the SWCNC tip will suffer a narrowing effect due to the radial component of resistant compression from the substrate and then forms into a somewhat flat arrowhead-like shape. The effective cross-sectional area of the SWCNC tip inside the substrate that the resistant force is acting on therefore is reduced to lower the normal resistant force on the tip. The narrowing effect is more significant for longer SWCNC tips. Two categories of SWCNCs are therefore classified according to whether the SWCNC tip buckles at its part inside or outside the substrate. SWCNCs of the first category defined in this paper are found able to indent into the substrate up to a desired depth. Further analyses demonstrate that a longer SWCNC tip of the first category will encounter smaller repulsive force during the indentation and thus require less net work to accomplish the indentation process. Raising temperatures will weaken the narrowing effect, so an SWCNC tip of the first category also encounters greater repulsive force and larger net work in the indentation process performed at a higher temperature. Notably, a permanent hollow hole with high aspect ratio will be produced on the copper substrate, while copper atoms in close proximity to the hole are only slightly disordered, especially when the indentation is manipulated at a lower temperature by using a longer SWCNC tip.
論文目次 中文摘要 I
Abstract II
誌 謝 III
目 錄 IV
圖目錄 VII
表目錄 X
符號說明 XI

第一章 緒論 1
1-1 微細製造技術 1
1-2 微孔洞加工簡介 4
1-3 奈米碳錐之文獻回顧 8
1-3-1 奈米碳錐之結構 9
1-3-2 奈米碳錐的製備 11
1-3-3 奈米碳錐之物理性質 12
1-3-4 奈米碳錐之應用 13
1-4 研究動機與目的 16
1-5 本文架構 19

第二章 分子動力學理論方法與物理模型 20
2-1 分子動力學理論 20
2-2 物理模型 21
2-3 模擬流程 24
2-4 分子動力學勢能介紹 26
2-4-1 二體勢能 28
2-4-2 多體勢能 29
2-5 路徑預測 34
2-6 系統環境設定 37
2-6-1 溫度控制方法 37
2-6-2 邊界處理 38
2-7 分子動力學加速演算技巧 39
2-7-1 截斷半徑法 39
2-7-2 Verlet 表列法 39
2-7-3 Cell link表列法結合Verlet表列法 40

第三章 結果與討論 42
3-1 奈米碳錐之加工性能分類 42
3-2 奈米碳錐、鑽石結構奈米碳錐與奈米碳管比較 47
3-3 奈米碳錐於不同溫度環境下做功之比較 50
3-4 奈米碳錐加工基板之回填率及孔洞形貌探討 53

第四章 結論與未來展望 57
4-1 結論 57
4-2 未來展望 59

參考文獻 60
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