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標題: Ab-initio Study on α-Al2O3(001) Surface Energy
作者: Yen-Chiao Tsai
關鍵字: first-principles
surface energy.
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摘要: In this thesis, for the purpose of understandng the atoms and electronic structure of alumina (Al2O3) material, the nanomaterials α-Al2O3 surface energy were researched by first-principles calculations based on density functional theory. The results show surface energy films epitaxially grown on the formation of aluminum oxide (α-Al2O3) substrate. The α-Al2O3(001) surface has the lowest surface energy of 0.1437 eV/Å2 under Al-rich.
本論文係以第一原理(First-principles)計算基於密度泛函理論(Density functional theory, DFT)研究奈米材料氧化鋁(α-Al2O3)表面能,分析α- Al2O3(001)薄膜表面能和化學勢變化關係,以瞭解α- Al2O3(001)材料的原子和電子結構特性,結果顯示α- Al2O3(001)在Al-rich時具有最低表面能0.1437 eV/Å2。
文章公開時間: 10000-01-01
Appears in Collections:精密工程研究所



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