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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 楊照彥 | |
| dc.contributor.author | Jyh-Ming Hsieh | en |
| dc.contributor.author | 謝志明 | zh_TW |
| dc.date.accessioned | 2021-06-13T08:01:00Z | - |
| dc.date.available | 2010-07-27 | |
| dc.date.copyright | 2005-07-27 | |
| dc.date.issued | 2005 | |
| dc.date.submitted | 2005-07-22 | |
| dc.identifier.citation | 參考文獻
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/36442 | - |
| dc.description.abstract | 在此篇論文中，使用分子動力學(molecular dynamics)模擬單壁奈米碳管軸向的拉伸和壓縮，藉由求出系統總能量和應變的關係來得到碳管的楊氏模量(Young’s modulus)，碳和碳間所使用的勢能為緊束縛勢能(Tight-Binding potential)及特索夫勢能(Tersoff potential)。探討的主要參數為碳管的長度、直徑比。考慮的情況有兩種，一為固定直徑，改變長度，另一種為固定長度，改變直徑。比較不同長度、直徑比與楊氏模量的關係。計算結果得到在Tight-Binding potential下，單壁奈米碳管的楊氏模量為0.989 TPa。Tersoff potential所得的模量為0.681 TPa。兩種勢能的結果皆顯示單壁奈米碳管的楊氏模量隨長徑比減小而增加。在挫曲發生時的軸向應變值，緊束縛勢能及特索夫勢能的值分別為20%及12%。模擬結果也顯示(17,17)直徑為1.144 nm的碳管已無法維持圓形截面。 | zh_TW |
| dc.description.abstract | The aim of this thesis is to focus on using the molecular dynamics (MD) simulation to simulate the axial deformation of a single-walled carbon nanotube. In this thesis, we select Tight-Binding potential and Tersoff potential to represent the interactions between carbons of nanotube. The Young’s modulus was calculated by using the energy versus strain relation. In addition, the effect of diameter of tube is discussed in this article. The simulation shows the average of Young’s modulus under two different potential situations. One is 0.989 TPa through the Tight-Binding potential, and the other is 0.681 TPa through the Tersoff potential. The result of the two potentials demonstrates that there will be a rise in the Young’s module when aspect ratio is decreased. Further, the critical buckling strain are 0.20 and 0.12 through the Tight-Binding potential and the Tersoff potential, respectively. The cross section of the single-walled carbon nanotube is not circular any more when the diameter is 1.144 nm in the simulation. | en |
| dc.description.provenance | Made available in DSpace on 2021-06-13T08:01:00Z (GMT). No. of bitstreams: 1 ntu-94-R92543069-1.pdf: 1540871 bytes, checksum: 8d5a8d086d5f2b3d30d86b37a6d0a453 (MD5) Previous issue date: 2005 | en |
| dc.description.tableofcontents | 目 錄
摘 要…………………………………………………………………………… Ⅰ 誌 謝…………………………………………………………………………… III 目 錄…………………………………………………………………………… IV 第 一 章 概 論 1.1 研究動機………………………………………………………… 1 1.2 文獻回顧………………………………………………………… 2 1.3 單壁奈米碳管的結構…………………………………………… 4 第 二 章 分 子 動 力 學 模 擬 法 2.1 分子動力學理論簡介……………………………………………… 7 2.2 分子間位勢能的選擇……………………………………………… 9 2.2.1 緊束縛Tight-Binding Model………………………………… 9 2.2.3 特索夫勢能Tersoff Potential…………………………… 10 2.3 積分方法…………………………………………………………… 11 2.4 週期邊界條件……………………………………………………… 13 2.5 最小映射法則……………………………………………………… 14 2.6 交互作用計算……………………………………………………… 16 2.7 無因次參數………………………………………………………… 19 2.8 溫度調節…………………………………………………………… 19 2.9 物理模型…………………………………………………………… 20 2.10 應變表示式………………………………………………………… 22 2.11 程式模擬流程圖…………………………………………………… 23 第 三 章 勢 能 函 數 3.1 緊束縛勢能 Tight-Binding Potential……………………………24 3.1.1 緊束縛模型 Tight-Binding Model…………………………24 3.1.2 緊束縛勢能的微分型式………………………………………27 3.2 特索夫勢能 Tersoff Potential……………………………………28 3.2.1 特索夫勢能的型式……………………………………………28 3.2.2 特索夫勢能的微分型式………………………………………30 第 四 章 模 擬 結 果 分 析 4.1 楊氏模數的計算…………………………………………………… 31 4.2 模擬條件的設定…………………………………………………… 32 4.2.1 碳管管徑變形……………………………………………… 32 4.2.2 拉伸、壓縮比例的設定…………………………………… 34 4.3 (16,0)碳管的計算結果…………………………………………… 35 4.4 不同管長…………………………………………………………… 40 4.4.1 兩種勢能的比較…………………………………………… 42 4.5 不同管徑…………………………………………………………… 48 4.5.1 兩種勢能的比較…………………………………………… 50 第 五 章 結論與展望 5.1 結論………………………………………………………………… 52 5.2 未來展望…………………………………………………………… 53 附錄A 不同管長計算結果…………………………………………………… 55 附錄B 不同管徑計算結果…………………………………………………… 65 參考文獻…………………………………………………………………………77 | |
| dc.language.iso | zh-TW | |
| dc.subject | 分子動力學 | zh_TW |
| dc.subject | 特索夫勢能 | zh_TW |
| dc.subject | 緊束縛勢能 | zh_TW |
| dc.subject | 彈力性質 | zh_TW |
| dc.subject | 奈米碳管 | zh_TW |
| dc.subject | molecular dynamics | en |
| dc.subject | Tersoff | en |
| dc.subject | Tight-Binding | en |
| dc.subject | elastic properties | en |
| dc.subject | carbon nanotube | en |
| dc.title | 單壁奈米碳管彈力性質之分子動力學模擬 | zh_TW |
| dc.title | Molecular Dynamics Simulation of Elastic Properties of Single-Walled Carbon Nanotubes | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 93-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 張家歐,黃美嬌,黃俊誠 | |
| dc.subject.keyword | 分子動力學,奈米碳管,彈力性質,緊束縛勢能,特索夫勢能, | zh_TW |
| dc.subject.keyword | molecular dynamics,carbon nanotube,elastic properties,Tight-Binding,Tersoff, | en |
| dc.relation.page | 79 | |
| dc.rights.note | 有償授權 | |
| dc.date.accepted | 2005-07-22 | |
| dc.contributor.author-college | 工學院 | zh_TW |
| dc.contributor.author-dept | 應用力學研究所 | zh_TW |
| 顯示於系所單位： | 應用力學研究所 | |
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