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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 黃美嬌 | zh_TW |
| dc.contributor.advisor | Mei-Jiau Huang | en |
| dc.contributor.author | 紀博祥 | zh_TW |
| dc.contributor.author | Po-Hsiang Chi | en |
| dc.date.accessioned | 2024-09-15T16:48:04Z | - |
| dc.date.available | 2024-09-16 | - |
| dc.date.copyright | 2024-09-15 | - |
| dc.date.issued | 2024 | - |
| dc.date.submitted | 2024-08-10 | - |
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/95686 | - |
| dc.description.abstract | 本論文使用平衡分子動力學(EMD)方法來研究纖鋅礦氮化鋁塊材以及薄膜之熱傳導係數，亦使用非平衡分子動力學(NEMD)方法來研究厚度不對稱氮化鋁薄膜結構之熱整流性質，並與熱擴散方程式之結果進行比較。模擬使用Tersoff勢能函數來描述原子之間的作用力。
透過EMD模擬得到的室溫氮化鋁塊材熱傳導係數會大於實驗及第一原理結果，且在溫度介於100 K到500 K間時，熱傳導係數會隨著溫度上升而下降，非等向性落在1.9%至 6.8%之間，可視為等向性材料。而透過EMD模擬得到的氮化鋁薄膜平面及垂直平面熱傳導係數在溫度介於100 K到500 K間時，也都會隨著溫度上升而下降。隨著薄膜厚度增加，平面熱傳導係數會略微上升，而垂直平面熱傳導係數則會明顯的增加。 在透過EMD模擬得到的薄膜熱傳導係數的溫度相依性後，可將其用於求解熱擴散方程式，以初步探討厚度不對稱氮化鋁薄膜結構的熱整流現象。結果顯示，由於二維熱擴散方程式有考慮到截面積變化所造成的擴散熱阻，因此熱傳量略小於一維之結果，且熱偏好從面積小流向面積大的地方。相較於熱擴散方程式，由於NEMD模擬包含了尺寸效應以及微觀介面熱阻等現象，因此熱傳量小了一個數量級，熱整流方向也與二維熱擴散方程式之結果相反。 | zh_TW |
| dc.description.abstract | In this study, we use equilibrium molecular dynamics (EMD) simulation to study the thermal conductivity of bulk and thin film wurtzite aluminum nitride (AlN). In addition, we also use nonequilibrium molecular dynamics (NEMD) simulation to investigate the thermal rectification phenomenon of thickness-asymmetric AlN thin film structure and compare the result with those from the heat diffusion equation.
The thermal conductivity of bulk AlN at room temperature obtained through EMD simulations is slightly higher than experimental and first-principles results. When the temperature is between 100 K and 500 K, the thermal conductivity decreases as the temperature rises, with anisotropy ranging from 1.9% to 6.8%, indicating that it can be considered as an isotropic material. For AlN thin films, the in-plane and out-plane thermal conductivity also decrease as the temperature increases between 100 K and 500 K. As the film thickness increases, the in-plane thermal conductivity slightly increases, while the out-plane thermal conductivity significantly increases. After obtaining the temperature-dependent thermal conductivity of the thin film through EMD simulations, it can be used to solve the heat diffusion equation to explore the thermal properties of thickness-asymmetric AlN thin film structure. The results show that, due to the interface thermal resistance caused by the change in cross-sectional area considered in the 2D heat diffusion equation, the heat is slightly smaller than the 1D result, and heat tends to flow from the smaller to the larger area. Compared to the heat diffusion equation, the NEMD simulations, which consider size effects and microscopic effect, result in a much smaller heat with the thermal rectification direction opposite to that of the 2D heat diffusion equation. | en |
| dc.description.provenance | Submitted by admin ntu (admin@lib.ntu.edu.tw) on 2024-09-15T16:48:04Z No. of bitstreams: 0 | en |
| dc.description.provenance | Made available in DSpace on 2024-09-15T16:48:04Z (GMT). No. of bitstreams: 0 | en |
| dc.description.tableofcontents | 致謝 i
中文摘要 ii Abstract iii 目次 iv 圖次 vii 表次 ix 第一章 緒論 1 1.1 研究背景 1 1.2 文獻回顧 2 1.2.1 實驗研究 2 1.2.2 模擬研究 4 1.2.3 熱整流現象 5 1.3 研究動機 6 1.4 分子動力學模擬軟體介紹 7 1.5 論文架構 7 第二章 分子動力學 9 2.1 氮化鋁晶格結構 9 2.2 勢能函數 10 2.2.1 Tersoff 勢能函數 10 2.3 初始條件與邊界條件 12 2.3.1 初始條件 12 2.3.2 週期性邊界條件 12 2.4 運動方程式 13 2.5 控溫控壓方法 13 2.5.1 Nose-Hoover控溫法 14 2.5.2 Langevin控溫法 14 2.5.3 Nose-Hoover控溫控壓法 15 2.6 熱傳導係數計算方法 16 2.6.1 平衡分子動力學 16 2.6.2 非平衡分子動力學 17 第三章 纖鋅礦氮化鋁塊材熱傳導係數 20 3.1 模擬時步大小測試 20 3.1.1 原子振動特徵時間分析 20 3.1.2 時步大小測試 21 3.2 穩態判斷 22 3.3 Green-Kubo公式的積分上限 22 3.4 誤差分析 24 3.5 計算精度的影響 25 3.6 有限尺寸效應 26 3.7 溫度相依性 26 第四章 纖鋅礦氮化鋁薄膜熱導係數 28 4.1 模擬時步大小測試 28 4.2 穩態判斷 29 4.3 Green-Kubo公式的積分上限 29 4.4 誤差分析 30 4.5 有限尺寸效應 30 4.6 薄膜厚度相依性 30 4.7 溫度相依性 32 第五章 熱整流效應 33 5.1 模擬系統與模擬設置 33 5.2 穩態判斷 34 5.3 計算精度的影響 35 5.4 熱擴散方程式 35 5.4.1 一維熱擴散方程式之求解 35 5.4.2 二維熱擴散方程式之模擬設置 37 5.5 熱整流係數 37 5.5.1 平均溫度及溫差的影響 38 5.5.2 NEMD與熱擴散方程式之比較 38 第六章 結論與未來展望 41 6.1 結論 41 6.1.1 纖鋅礦氮化鋁塊材 41 6.1.2 纖鋅礦氮化鋁薄膜 41 6.1.3 厚度不對稱氮化鋁結構 42 6.2 未來展望 42 附錄A 控溫法測試 44 A.1 模擬系統與設置 44 A.2 穩態判斷 44 A.3 控溫參數對溫度分布的影響 45 A.4 控溫參數對熱傳量的影響 46 A.5 熱傳導係數計算方法 46 A.6 控溫參數對熱傳導係數的影響 47 A.7 熱浴長度的影響 48 A.8 結論 48 參考文獻 50 圖表 59 | - |
| dc.language.iso | zh_TW | - |
| dc.title | 以分子動力學模擬研究氮化鋁薄膜之熱傳性質 | zh_TW |
| dc.title | An Investigation of the Thermal Properties of Aluminum Nitride in use of Molecular Dynamics Simulation | en |
| dc.type | Thesis | - |
| dc.date.schoolyear | 112-2 | - |
| dc.description.degree | 碩士 | - |
| dc.contributor.oralexamcommittee | 王大銘;張怡玲 | zh_TW |
| dc.contributor.oralexamcommittee | Da-Ming Wang;I-Ling Chang | en |
| dc.subject.keyword | 分子動力學,熱傳導係數,氮化鋁,熱整流現象,厚度不對稱結構, | zh_TW |
| dc.subject.keyword | Molecular Dynamics,Thermal Conductivity,Aluminum Nitride,Thermal Rectification,Thickness-asymmetric Structure, | en |
| dc.relation.page | 117 | - |
| dc.identifier.doi | 10.6342/NTU202403761 | - |
| dc.rights.note | 未授權 | - |
| dc.date.accepted | 2024-08-13 | - |
| dc.contributor.author-college | 工學院 | - |
| dc.contributor.author-dept | 機械工程學系 | - |
| 顯示於系所單位： | 機械工程學系 | |
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