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| 研究生： |
徐英瑋 |
|---|---|
| 論文名稱： |
以第一原理模擬計算第三添加元素Nb和V對SmCo6.7M0.3(M= Nb, V)之磁性質與顯微結構量測之研究 Ab initio calculations of third doping elements Nb/V on magnetic properties and microstructural measurements for SmCo6.7M0.3 (M= Nb, V) |
| 指導教授： | 歐陽浩 |
| 口試委員: |
邱顯浩
張晃暐 |
| 學位類別： |
碩士 Master |
| 系所名稱： |
工學院 - 材料科學工程學系 Materials Science and Engineering |
| 論文出版年： | 2012 |
| 畢業學年度： | 101 |
| 語文別： | 中文 |
| 論文頁數： | 127 |
| 中文關鍵詞： | 第一原理 、SmCo永磁 、磁晶異向性 、矯頑磁場 |
| 相關次數： | 點閱：4 下載：0 |
| 分享至: |
| 查詢本校圖書館目錄 查詢臺灣博碩士論文知識加值系統 勘誤回報 |
Sm-Co系列永磁材料以極高的磁能積和居禮溫度，擁有良好的磁性質與溫度穩定性，在電機工業和微機電工業上受到矚目。在其磁性質中，磁晶異向性會影響矯頑磁場，進而決定磁能積的大小，在工業上是一重要的參數。實驗上須將樣品細化成粉末量測磁晶異向性場，某些介穩態樣品如SmCo7，會在細化過程中分解成其他穩定態。基於實驗量測上的困難，理論模擬計算是得到磁晶異向性一個很好的選擇。
本研究以第一原理密度泛函理論(DFT)計算、電子顯微鏡(TEM)、X 光繞射(XRD)分析探討第三添加元素對SmCo6.7M0.3(M=Nb，V)之微結構與磁性質之影響。根據準化學模式，可以由溶液焓與陰電性差計算第三添加元素的佔據位置，但是與實驗結果不完全吻合。總能鬆弛計算的結果顯示藉由參雜Nb與V元素能增加TbCu7相的穩定性，且Nb與V最可能佔據於2e位置，與Rietveld方法精算的結果一致。
SmCo6.7V0.3理論計算的飽和磁化量與實驗值相符；SmCo6.7Nb0.3理論計算的飽和磁化量與實驗值相差約為11.4%，造成誤差的因素為實際結構中的缺陷使得磁化量降低。由SmCo7轉變為SmCo6.7Nb0.3時，理論計算的磁晶異向性常數由1.195×107erg/cm3提高到1.400×107erg/cm3 (kpoints=6×12×8)；由SmCo7轉變為SmCo6.7V0.3理論計算的磁晶異向性常數由1.195×107erg/cm3提高到1.437×107erg/cm3。添加第三元素Nb與V到SmCo7結構中，藉由降低晶粒尺寸與提升磁晶異向性兩個機制來提升矯頑磁場。
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