臺灣博碩士論文加值系統

在這項研究中，分子動力學（MD）用於模擬單層鍺烯奈米片。 研究在不同溫度、不同尺寸及具有不同孔隙與缺陷率之鍺烯奈米片在兩個方向的拉伸負載下之力學性能與熱傳導特性。結果表明，在300 K的溫度下，扶手椅和鋸齒形方向上的鍺烯量子點的楊氏模量分別約為169和165 GPa。扶手椅和鋸齒形方向上單層鍺烯的極限強度分別為8.9和16.3 GPa。隨著溫度從100 K增加到500 K，極限強度和楊氏模量顯著降低。 鋸齒形和扶手椅方向單層鍺烯的極限強度分別下降約65.8％和66.6％。扶手椅鍺烯（23.39 - 60.72 W / mK）的導熱係數大於鋸齒形鍺烯（12.47 - 44.23 W / mK）。 鍺烯的熱傳導係數隨著溫度升高而上升，並在溫度300K後的高溫逐漸下降。隨著尺寸增加，導熱率顯著增加。利用非平衡分子動力學討論了尺寸和缺陷對鍺烯奈米片導熱係數的影響。本研究結果有助於二維鍺烯奈米片作為光電子學和半導體拓撲絕緣子的應用。

In this study, molecular dynamics (MD) was used to simulate a single layer of germanene nanosheets. The mechanical properties of germanene nanosheets under tension were investigated at different temperatures. The results show that Young's modulus of germanene quantum dots in armchair and zigzag directions at a temperature of 300 K are about 169 and 154 GPa, respectively. The ultimate strength of the single layer germanene in armchair and zigzag directions are 8.9 and 15.4 GPa, respectively. As the temperature was increased from 100 to 500 K, the ultimate strength and Young's modulus were significantly decreased. The ultimate strength of the single layer germanene in zigzag and armchair directions decreased about 65.8% and 66.6%, respectively. When the defect rate reached 8% and 10%, the reorganization of the structure was found in the structure, which slightly increased the fracture strength of the material.The thermal conductivity of armchair germanene (23.39-60.72 W/mK ) is larger than that of zigzag germanene(12.47-44.23 W/mK). The thermal conductivity increases not higher than 300 K and gradually drops at higher temperatures.As the size was increased, the thermal conductivity was significantly increased. The effects of size and defect on the thermal conductivity of germanene nanosheets were discussed by using a non-equilibrium molecular dynamics The results of this investigation are helpful for the application of two-dimensional germanene as optoelectronics and semiconductor-topological insulators.

摘要 1
Abstract 2
誌謝 3
目錄 4
表目錄 7
圖目錄 8
符號說明 11
第1章 緒論 13
1.1 前言 13
1.2 研究動機 14
1.3 本文架構 16
第2章 文獻回顧 17
2.1 鍺烯機械性質文獻回顧 18
2.2 鍺烯之熱傳文獻回顧 20
2.3 鍺烯之光學及電學特性文獻回顧 21
2.4 鍺烯之應用文獻回顧 23
第3章 分子動力學基本理論 24
3.1 分子動力學模擬流程圖 24
3.2 分子動力學之基本理論 25
3.3 平衡與非平衡態系統分子動力學過程 26
3.4 原子間交互作用力與勢能函數 26
3.5 二體勢能函數 28
3.5.1 Lennard-Jones (L-J)勢 28
3.5.2 Mores勢 29
3.6 多體勢能函數 30
3.7 系綜觀念 32
3.7.1 微正則系綜 32
3.7.2 正則系綜 32
3.7.3 等溫等壓系綜 32
3.7.4 等溫等焓系綜 33
3.8 初始值參數設定 33
3.9 溫度修正 34
3.10 截斷半徑法 34
3.11 週期性與非週期性邊界條件 35
3.11.1 週期性邊界 36
3.11.2 非週期性邊界條件 37
3.12 最小映像法則 37
3.13 有限差分法 38
3.13.1 Verlet算法 38
3.13.2 Gear算法 39
3.14 參數無因次化 40
3.15 晶格熱傳導率 41
第4章 物理模型參數及討論方法 43
4.1 機械特性 43
4.2 熱傳導特性 43
4.3 模型參數設定 44
4.3.1 溫度效應 44
4.3.2 尺寸效應 45
4.3.3 隨機缺陷率效應 46
4.3.4 12種孔隙效應 47
第5章 鍺烯量子點之機械特性分析 48
5.1 溫度效應 49
5.2 隨機缺陷率效應 56
5.3 12種型態孔隙效應 64
第6章 鍺烯量子點之熱傳導特性 76
6.1 溫度效應 77
6.2 尺寸效應 79
6.3 12種型態的孔隙效應 81
第7章 結論與未來展望 85
7.1 結論 85
7.2 建議與未來展望 87
參考文獻 88 

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