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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 張建成(Chien-Cheng Chang) | |
| dc.contributor.author | Yu-Hsuan Chiang | en |
| dc.contributor.author | 姜昱亘 | zh_TW |
| dc.date.accessioned | 2022-11-24T03:25:26Z | - |
| dc.date.available | 2021-09-11 | |
| dc.date.available | 2022-11-24T03:25:26Z | - |
| dc.date.copyright | 2021-09-11 | |
| dc.date.issued | 2021 | |
| dc.date.submitted | 2021-09-03 | |
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/80997 | - |
| dc.description.abstract | 隨著科技發展日新月異，人們生活往往離不開電子產品，而電子產品的運作時間往往受到電池能量供應影響，鋰離子電池在能量密度上有很大的優勢，且具有輕量化及長時間使用的特點。石墨經常被用於鋰離子電池之負極材料，了解鋰於其中的嵌入及排序對於提升電池性能是非常關鍵的。 本研究旨在以分子模擬方法去建立一組能夠使用在鋰嵌入石墨系統的勢能並驗證。先利用密度泛函理論(DFT) 第一原理對幾組雙層間不同距離的石墨進行計算以作為訓練集，並擬合出模擬層與層之間弱作用的勢能曲線。接著再利用第一原理計算對若干組不同情況下的鋰在石墨間的嵌入情形進行分子動力學模擬，以此結果作為訓練集並與先前雙層石墨間吸附的勢能模型做結合，利用機器學習的方法訓練出鋰嵌入在石墨間的勢能模型並進行驗證。最後將訓練出的勢能模型利用在蒙地卡羅方法中，對更大尺度下材料下鋰於石墨中的吸附過程與平衡時吸附的位置和形貌進行模擬。透過蒙地卡羅方法所得到的結果，發現鋰在石墨中排列的分子結構不只有LiC_6，LiC_2結構的出現意味著鋰更緊密的排列，所對應的石墨理論電容量也從372 mAh/g 提升到1000 mAh/g 以上。 | zh_TW |
| dc.description.provenance | Made available in DSpace on 2022-11-24T03:25:26Z (GMT). No. of bitstreams: 1 U0001-0209202100210900.pdf: 10966524 bytes, checksum: 8d022dcea968bdd8851eee86c4c3e94b (MD5) Previous issue date: 2021 | en |
| dc.description.tableofcontents | "誌謝 i 摘要 ii Abstract iii 目錄 iv 圖目錄 vi 表目錄 vii 第一章 緒論 1 1.1 前言 1 1.2 研究動機 2 1.3 文獻回顧 4 1.3.1 鋰在石墨中的嵌入與組成 4 1.3.2 分子勢能模型 6 1.4 文章架構 8 第二章 理論介紹與計算方法 9 2.1 第一原理 9 2.1.1 第一原理簡介 9 2.1.2 波恩-歐本海默近似(Born-Oppenheimer approximation) 10 2.1.3 密度泛函理論(Density Functional Theory, DFT) 10 2.1.4 交換相關能 13 2.1.5 膺勢(Pseudopotential) 13 2.1.6 平面波投影法(Project Augmented Waves, PAW) 15 2.1.7 赫爾曼-費曼定理(Hellmann-Feynman theorem) 16 2.1.8 布洛赫定理 (Bloch theorem) 16 2.2 分子動力學 18 2.2.1 分子動力學簡介 18 2.2.2 勢能函數 19 2.2.3 運動方程式 22 2.2.4 積分法 22 2.2.5 系綜 24 2.2.6 諾斯-胡佛恆溫法(Nosé-Hoover thermostat) 25 2.3 蒙地卡羅方法 28 2.3.1 蒙地卡羅方法簡介 28 2.3.2 Metropolis方法 28 2.3.3 巨正則蒙地卡羅 30 第三章 模擬流程與模型建構 33 3.1 模擬流程 33 3.1.1 VASP設定 34 3.1.2 LiC_x結構建模 36 3.1.3 訓練集準備 37 3.1.4 勢能訓練 38 3.1.5巨正則蒙地卡羅 41 第四章 結果與討論 44 4.1 簡介 44 4.2 結構與吸附能計算 45 4.3 DRIP勢能訓練 49 4.4 SNAP勢能訓練 51 4.5 巨正則蒙地卡羅模擬與分子動力學模擬 52 第五章 結論與未來展望 58 參考資料 60 " | |
| dc.language.iso | zh-TW | |
| dc.subject | 巨正則蒙地卡羅 | zh_TW |
| dc.subject | 鋰離子電池 | zh_TW |
| dc.subject | 石墨 | zh_TW |
| dc.subject | 負極材料 | zh_TW |
| dc.subject | 密度泛函理論 | zh_TW |
| dc.subject | 分子動力學 | zh_TW |
| dc.subject | Molecular dynamics | en |
| dc.subject | Graphite | en |
| dc.subject | Grand canonical Monte Carlo | en |
| dc.subject | Lithium-ion battery | en |
| dc.subject | Density functional theory | en |
| dc.subject | Anode materials | en |
| dc.title | 鋰嵌入石墨之多尺度原子模擬 | zh_TW |
| dc.title | Multiscale Atomistic Simulations of Lithium Intercalation in Graphite | en |
| dc.date.schoolyear | 109-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.coadvisor | 包淳偉(Chun-Wei Pao) | |
| dc.contributor.oralexamcommittee | 趙聖德(Hsin-Tsai Liu),張家歐(Chih-Yang Tseng),牛仰堯 | |
| dc.subject.keyword | 鋰離子電池,石墨,負極材料,密度泛函理論,分子動力學,巨正則蒙地卡羅, | zh_TW |
| dc.subject.keyword | Lithium-ion battery,Graphite,Anode materials,Density functional theory,Molecular dynamics,Grand canonical Monte Carlo, | en |
| dc.relation.page | 64 | |
| dc.identifier.doi | 10.6342/NTU202102938 | |
| dc.rights.note | 同意授權(限校園內公開) | |
| dc.date.accepted | 2021-09-03 | |
| 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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