以分子動力學與平行運算法模擬氬原子團撞擊金屬薄膜與奈米金屬多層膜之研究

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姓名

鄭雅云(Ya-Yun Cheng) 查詢紙本館藏

畢業系所

光電科學與工程學系

論文名稱

以分子動力學與平行運算法模擬氬原子團撞擊金屬薄膜與奈米金屬多層膜之研究
(Molecular Dynamics Simulation of an Ar cluster impact the multilayered films)

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摘要(中)

奈米金屬多層膜的超硬度特性使得其在工業上被廣泛地被應用於模仁、切具上當作是保護層，延長工具的使用壽命，而調製週期是影響其硬度表現一個非常重要的結構因素。在此研究中，本文使用分子動力學模擬一個氬原子團撞擊奈米金/鎳多層膜的表面，當滿足有效撞擊條件下，撞擊過後在多層膜表面會有一個凹洞產生，並且凹洞的深度隨著奈米金/鎳多層膜調製周期的改變會不同。調製週期的範圍為1.32 nm~5.26 nm，當調製週期由1.32 nm升至3.95 nm時，隨著調製週期的上升，金/鎳多層膜所表現出來的硬度升高。在調製週期為3.95 nm時硬度達最高，隨後隨著調製週期的增加，奈米金/鎳多層膜的硬度反而下降了。
在氬原子團撞擊薄膜表面的瞬間，在金屬多層膜內會有一脈衝波出現，脈衝波是由一塑形波(Plastic Wave)及一個彈性波(Elastic Wave)共同組成，塑形波會改變薄膜原子的位置使得薄膜在撞擊過後產生形變，而彈性波並不會改變原子的位置只會增加局部薄膜原子的溫度。

摘要(英)

The maximum hardness of metallic multilayer films depends strongly on their modulation periods. In this work, molecular dynamic simulations of the impact of argon (Ar) clusters on the surface of gold (Au)/nickel (Ni) multilayer films with various modulation periods are performed to study function of the hardness and the modulation period on the nanometer scale. An Ar cluster with a high acceleration energy, 2.5 keV, makes an impact on the (111) surface of a thin film of approximately 350,000 metal atoms. Multilayered metal films were prepared from Au and Ni with a modulation period of 1.32nm-5.26nm. The simulation results reveal that when an Ar cluster with sufficient energy makes an impact on a multilayered film, and the hardness of the Au/Ni multilayered film increasing with increasing the modulation period in the range: 1.32 nm to 3.95 nm. However the hardness decreases as the modulation period from 3.95 nm to 5.26 nm.
A shock wave is produced in the film and a hemispherical crater forms on the surface about 2.95 ps after the impact. The shock wave consists of a plastic and an elastic wave. The elastic wave propagates to the bottom of the film but the plastic wave is prohibited from the interface between the Au and Ni films.

關鍵字(中)

★ 調製週期
★ 金/鎳多層膜
★ 分子動力學
★ 氬原子團
★ 硬度

關鍵字(英)

★ metal multilayer thin films
★ hardness
★ molecular dynamics simulation
★ modulation period

論文目次

目錄
第一章緒論 1
1-1 前言 1
1-2 研究動機 2
1-3 研究金屬多層膜強化機制的文獻回顧 4
1-4 本文架構 8
第二章分子動力學理論 9
2-1 模擬尺寸的大小與所適用的方法 9
2-2 分子動力學基本理論 12
2-3 分子間的作用力與勢能函數 13
2-4 運動方程式 29
2-5 邊界條件(Boundary Condition) 33
2-6 模擬流程 38
2-7 模擬系統平台 39
第三章分子動力學數值模擬方法 41
3-1 截斷半徑法 41
3-2 平行計算法 45
第四章氬原子團撞擊金屬薄膜 50
4-1 使用氬原子團去改變材料的表面形態 50
4-2 氬原子團撞擊金屬薄膜的分子動力學模型 52
4-3 材料的閥值能量(Threshold Energy) 62
4-4 薄膜表面的凹洞深度與入射的氬原子團總能量的關聯性 66
4-5 撞擊而產生的脈衝波(Shock Wave) 75
第五章氬原子團撞擊金/鎳奈米多層膜 80
5-1 金屬強化機制 80
5-2 分子動力學模型 87
5-3 氬原子團的動能與尺寸 91
5-4 脈衝波在多層膜中的傳遞 106
5-5 奈米金/鎳多層膜的硬度與其調製週期的關係 110
第六章結論及建議 130
參考文獻 133

參考文獻

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指導教授

李正中(Cheng-Chung Lee)

審核日期

2009-7-8

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