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題名 | First Principles Calculations of Structural and Defect Properties of High-Temperature Intermetallics=第一原理預測高溫介金屬之結構與缺陷性 |
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作者 | 傅崇隆; | 書刊名 | 中國工程學刊 |
卷期 | 22:4 1999.07[民88.07] |
頁次 | 頁457-468 |
分類號 | 440.39 |
關鍵詞 | 第一原理預測法; 電子結構; TiAl合金; NiAl合金; FeAl合金; 矽化鉬; First principles calculation; Electronic structure; TiAl alloys; NiAl alloys; FeAl alloys; Molybdenum silicides; |
語文 | 英文(English) |
中文摘要 | 根據局部密度功能( LDF )理論,第一原理定量機械預測法用來研究過度元素金 屬之鋁化物及矽化物之電子結構及缺陷性。 採用新式 LDF 法預測能力之實例有一、 雙相 Ti-Al 合金之界面性質,二、NiAl 及 FeAl 之點缺陷結構,及三、Mo �N Si �陘尬u性常數 與熱膨脹係數( CTE ),本文強調 Ti-Al 合金界面對平面缺陷能之影響, B2 鋁化物中缺 陷間相互作用,及 Mo �N Si �做畢X鍵與 CTE 之異向性間亦相互影響。 本文證實第一原理 預測法不僅與實驗結果相符合,也提供電子結構資料以明瞭支配合金性能之原子級間之相互 作用。 |
英文摘要 | First principles quantum mechanical calculations based on the local- density-functional (LDF) theory have been used to investigate the electronic, structural@ and defect properties of transition-metal alurninides and silicides. Three examples are given to show the predictive capability of modern LDF calculation: (1) interfacial properties of two-phase Ti-AI alloys, (2) point defect structure of NiAl and FeAl, and (3) elastic constants and coefficient of thermal expansion (CTE) of Mo�NSi��. Emphasis is placed on the effect of interfaces on the planar fault energies in Ti-AI, the interaction between vacancies in B2 alurninides, and the interplay between bonding and the anisotropy in CTE in Mo�NSi��. We show that first principles calculation not only yields results in excellent agreement with experiments (if available), but offers information on electronic structure from which a clearer understanding of atomic-level interactions that govern alloy behavior can be made. |
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