博碩士論文 90226014 詳細資訊


姓名 蘇哲暐(Che-Wei Su)  查詢紙本館藏   畢業系所 光電科學與工程學系
論文名稱 以分子動力學模擬薄膜之沈積
(Molecular Dynamics Simulation of thin film growth)
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摘要(中) 光學薄膜的鍍製為理論設計的實現,如何能在實際製成中製鍍出與設計較為相符、品質較好的薄膜,製鍍過程中各個環境參數的選擇與控制便是最為重要的關鍵。然而怎樣的參數會形成怎樣的膜質,目前並沒有一套相當完整的理論。再者,對於成膜過程中的暫態行為和機制,以及膜層微觀下的結構或特性,以實驗分析的方式並無法提供相當足夠的資訊。因此以分子動力學模擬(MD,Molecular Dynamics)的方法,探討薄膜成長的過程和機制,以及其微觀結構下的各種現象。本文首先架構一個二維的模擬系統,並改變基板的溫度、靶材原子的入射動能、沈積速率以及入射角度之值,再由模擬之結果探討各種環境參數對膜層所造成的影響。
摘要(英) Optical coating is a process in which a theoretical design is put into practice. The key to a successful production of high-quality thin film faithful to its original design is the choice and precise control of environment parameters during the deposition process. However, the relation between those parameters and the characteristics of thin film is not completely understood yet. Moreover, experiments have not been able to provide enough information with regard to the dynamic behavior and mechanism of thin film in the formation process and its microstructure and characteristics. Therefore this study takes a different approach and makes use of molecular dynamics simulation to construct a two-dimensional simulation system. Substrate temperature, incident kinetic energy, deposition rate, and incident angle are variables. The simulation results are then discussed to investigate the effects of the various environment parameters on thin film.
關鍵字(中) ★ 分子動力學模擬
★ 薄膜成長
關鍵字(英) ★ molecular dynamics simulation
★ thin film growth
論文目次 英文摘要
中文摘要
目錄
圖目錄
表目錄
第一章 緒論
第二章 薄膜理論
2-1 簡介
2-2 鍍膜系統與成膜機制的介紹
第三章 分子動力學模擬(MD)理論
3-1 MD簡介
3-2 勢能函數
3-2-1 Lennard-Jones potential
3-2-2 Morse potential
3-3 運動方程式
3-3-1 Verlet’s Algorithm
3-3-2 Leap-Frog Algorithm
3-3-3 Gear’s Predictor-Corrector Algorithm
3-4 截止位能
3-5 表列法(Neighbor List)
3-5-1 Verlet neighbor List
3-5-2 Cell Link List
3-6 週期性幾何邊界條件
3-7 Rescaling
第四章 模擬系統架構
4-1 系統架設
4-1-1 基板模型
4-1-2 入射原子設定
4-2 程式流程圖
4-3 模擬系統平台
第五章 模擬結果與分析
5-1 基板溫度對膜質的影響
5-2 入射動能對膜質的影響
5-3 沈積速率對膜質的影響
5-4 入射角度對膜質的影響
5-5 三維模型的沈積模擬
第六章 結論與未來展望
參考文獻
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指導教授 李正中(Cheng-Chung Lee) 審核日期 2003-7-7
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