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研究生： 鄭明傑
Ming-Chieh Cheng
論文名稱： 微奈米金屬直接壓印成形之研究 — 分子動力學模擬與實驗
Direct micro/nano metallic imprint formation –A molecular dynamics simulation and experiment
指導教授： 宋震國
Cheng-Kuo Sung
口試委員:
學位類別： 博士
Doctor
系所名稱： 工學院 - 動力機械工程學系
Department of Power Mechanical Engineering
論文出版年： 2007
畢業學年度： 95
語文別： 英文
論文頁數： 135
中文關鍵詞： 奈米壓印 、分子動力學模擬 、直接壓印 、金屬壓印 、模具齒寬 、薄膜厚度 、尺寸效應
外文關鍵詞： Nanoimprint, Molecular dynamics simulation, Direct imprint, Metallic imprint, Mold width, Thin-film thickness, Size effect
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    • 奈米壓印被視為未來製造奈米結構最有□力的方法之一。本文提出直接壓印製程，為製造奈米結構的另一選擇方法，與奈米壓印不同之處，在於直接壓印所製造的奈米結構為金屬。本文提出三維分子動力學模型模擬奈米壓印之製程，並且研究模具線寬及金屬薄膜厚度對於結構成形的影響，模擬中所採用的材料為鎳模具及金薄膜，排列的晶格結構為單晶面心立方結構。模擬結果顯示，藉著改變金屬薄膜厚度及模具線寬，應力分佈、材料硬度、靜水壓區及基材效應…等均對會壓印製程有所響。除了模擬之外，亦採取實驗來驗證尺寸效應對金屬薄膜壓印的影響。實驗包括奈米壓痕及奈米壓印實驗，前者用於測量金屬薄膜硬度而後者則探討尺寸效應對於結構成形影響。由模擬結果顯示，模具線寬大小及金屬薄膜厚薄對奈米壓印成形的好壞均有顯著的影響；實驗結果也符合模擬之趨勢，顯示尺寸效應在奈米壓印成形機制裡是一個重要的因素。

    Nanoimprinting lithography is considered to be one of the methods with the most potential for the fabrication of nano-structures. This study proposes an alternative manufacturing process, the direct imprint method, which is different from nanoimprinting lithography and which is employed in the fabrication of metallic thin-film nano-structure. A three-dimension molecular dynamics simulation is utilized to simulate the imprinting process. The effects of the thin-film thickness and the line width of the mold on the formation of metallic patterns are also investigated. In the molecular dynamics simulation model, the metallic thin film and the mold, made of gold and nickel, respectively, are formed in face central cubical single crystal. The simulation results show that during the imprinting process, by varying the thickness of thin films and the line width of the mold, the mechanical properties such as hardness and stress will change and have a great effect on the formation of metallic patterns. The substrate effect appears during the imprinting process, and that is an important factor in the manufacturing process. Following the simulation, an experimental investigation is performed as comparison. This includes two experiments, nanoindentation and direct nanoimprinting. The former characterizes the mechanical properties of thin films on the substrate while the latter illustrates the formation of metallic patterns. It has been found that the effects of thin-film thickness on the formation of metallic patterns correspond very well both in simulation and experimental results.

    Abstract Contents Index of Tables Index of Figures Notation Chapter 1 Introduction 1.1 Background 1.2 Literature Review 1.2.1 Nanoimprint Lithography 1.2.2 Metal forming 1.2.3 Molecular Dynamics Simulation 1.3 The content of this research Chapter 2 Molecular Dynamics Simulation 2.1 Theory 2.2 Intermolecular force and potential function 2.2.1 Lennard-Jones (L-J) potential 2.2.2 Morse potential 2.2.3 Potential truncated radius 2.3 Initialization 2.3.1 Initial position 2.3.2 Initial velocity 2.4 Geometry boundary condition 2.4.1 Periodic boundary condition 2.4.2 Minimum-image criterion 2.5 Thermal Control boundary condition 2.5.1 Scaling method 2.5.2 Langevin method 2.6 Numerical scheme 2.6.1 Verlet neighbor lists 2.6.2 Gear’s predictor-corrector algorithm 2.7 Equilibration monitoring 2.7.1 Positional Disorder 2.7.2 Velocity Distribution Chapter 3 Direct Imprint Physcial Model and Formation Mechanism 3.1 Flow chart of simulation 3.2 Physical Model 3.2.1 Configurations and boundary conditions 3.2.2 Parameters of Empirical Morse potential 3.2.3 Dimensionless parameters of potential function 3.2.4 Atomic scale stress 3.2.5 Simulation parameters setup 3.3 Formation Mechanism 3.3.1 Elastic and plastic deformation 3.3.2 Dislocation 3.3.3 Dislocation nucleation 3.3.4 Slip Systems Chapter 4 Direct Imprint Simulation Results 4.1 Behaviors of Direct Imprint Process 4.1.1 Mold descending 4.1.2 Imprinting 4.1.3 Position holding 4.1.4 Mold removing 4.1.5 Formation 4.2 The effect of mold width 4.2.1 Imprinting force 4.2.2 Formation 4.2.3 Substrate effect 4.2.4 Simulation results of different film thickness 4.3 The effect of thin-film thickness 4.3.1 Imprint force 4.3.2 Metallic film hardness 4.3.3 Formation 4.3.4 Substrate effect Chapter 5 Direct imprint experiment 5.1 Experimental procedure 5.2 Apparatus 5.2.1 Fabricating mold and film 5.2.2 Implementing experiment 5.2.3 Measuring structure dimensions 5.3 Experiment parameters 5.3.1 The mold 5.3.2 Thin film Chapter 6 Experimental results and discussions 6.1 Nanoindentation 6.2 Direct imprint 6.2.1 FESEM diagram 6.2.2 AFM diagrams 6.3 Direct imprint results 6.3.1 Grating width 6.3.2 Metallic film thickness Chapter 7 Conclusions and future work 7.1 Conclusions 7.2 Future work 7.2.1 Simulation 7.2.2 Experiment Reference

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