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完整後設資料紀錄
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.advisor | 韋文誠 | |
dc.contributor.author | Chin-Wen Huang | en |
dc.contributor.author | 黃勤文 | zh_TW |
dc.date.accessioned | 2021-06-15T03:55:08Z | - |
dc.date.available | 2011-07-20 | |
dc.date.copyright | 2010-07-20 | |
dc.date.issued | 2010 | |
dc.date.submitted | 2010-06-28 | |
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dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/44796 | - |
dc.description.abstract | 本研究使用分子動力學模擬研究氧化鈰之離子導電行為,著重在於了解不同半徑之三價元素參雜元素對於導電性之效應。本研究中選擇釔、釓、釤及鑭等具離子半徑1.019-1.160 Å 之元素為研究對象。首要工作為建立能可靠重現實驗所觀察到之導電性對不同參雜離子之反應之原子交互作用力場。使用第一原理計算結果及文獻報導之實驗值,可得到兩種不同的原子作用力場,並皆可以得到與實驗值相近的離子導電率數值。比較其對離子導電率的計算結果發現,使用參雜氧化鈰之晶格參數與氧跳躍能障為參考性質所建立之力場,在導電率對於參雜量及參雜元素的反應上有較與實驗符合的趨勢,因此使用此力場於後續之模擬。
三價離子與氧空缺之缺陷耦合分析結果顯示,具有較大離子半徑的參雜元素(鑭)傾向於第二鄰近耦合,相對而言,較小離子半徑的參雜元素(釔、釓、釤)傾向第一鄰近耦合。另外,結果顯示釤、釓參雜元素對於氧空缺之捕捉能力較弱,因此導致較高的氧空缺移動率。此外,靜態晶格計算結果顯示當參雜離子占據螢石結構中由陽離子構成之四面體共邊時,氧空缺之跳躍能障上升(通稱為稜阻礙效應)。分析結果進一步顯示,對於較大的參雜離子此效應更為明顯,並可能使得可供跳躍的路徑減少。缺陷耦合及稜阻礙的效應為影響離子導電性的重要因素,結合兩者論點可完整解釋不同參雜離子對於離子導電性之影響。 | zh_TW |
dc.description.provenance | Made available in DSpace on 2021-06-15T03:55:08Z (GMT). No. of bitstreams: 1 ntu-99-R96527035-1.pdf: 6459190 bytes, checksum: 8a8ce956858f97a171878086c37a7390 (MD5) Previous issue date: 2010 | en |
dc.description.tableofcontents | 致謝 I
摘要 II Abstract III List of Figures VII List of Tables IX Chapter 1 Introduction 1 Chapter 2 Literature Review 5 2.1 Introduction of Electrolyte for SOFC 5 2.2 Ionic Conduction Process of Fluorite-Type SOFC Electrolyte 12 2.2.1 Theoretical Bases of Oxygen Conduction Process 12 2.2.2 Ionic Conduction of Ceria-Based System 17 2.3 Atomistic simulation method 24 2.3.1 Overview of Atomistic Simulation Methods 24 2.3.2 Development and State-of-the-Art of Atomistic Simulation of Ceria-Based Electrolytes 28 Chapter 3 Methodologies of Simulation 36 3.1 Set-up of Simulation Cell 39 3.2 ab-initio simulation 42 3.3 Molecular Dynamics Simulation 44 3.4 Static Lattice Calculation 47 Chapter 4 Results and Discussion 48 4.1 Derivation of Potential Parameters 48 4.1.1 Potential Set I 49 4.1.2 Potential Set II 51 4.2 Molecular Dynamics Simulation 65 4.2.1 Mean-Square Displacement 65 4.2.2 Isothermal Ionic Conductivities 66 4.2.3 Arrhenius Plot and Activation Enthalpies 68 4.2 Defect Association Analysis 76 4.3 Edge Blocking Effect 92 Chapter 5 Conclusions 98 References 101 | |
dc.language.iso | zh-TW | |
dc.title | 原子層級模擬氧化鈰基固態氧化物燃料電池電解質之離子導電行為 | zh_TW |
dc.title | Atomistic Simulation of Ionic Conduction Process in Ceria-Based Electrolyte for Solid Oxide Fuel Cell | en |
dc.type | Thesis | |
dc.date.schoolyear | 98-2 | |
dc.description.degree | 碩士 | |
dc.contributor.oralexamcommittee | 陳俊杉,郭錦龍,方冠榮 | |
dc.subject.keyword | 參雜氧化鈰,離子導電,分子動力學模擬,缺陷耦合,稜阻礙, | zh_TW |
dc.subject.keyword | doped ceria,ionic conduction,molecular dynamics simulation,defect association,edge blocking, | en |
dc.relation.page | 107 | |
dc.rights.note | 有償授權 | |
dc.date.accepted | 2010-06-28 | |
dc.contributor.author-college | 工學院 | zh_TW |
dc.contributor.author-dept | 材料科學與工程學研究所 | zh_TW |
顯示於系所單位: | 材料科學與工程學系 |
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