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ANi5 (A= La, Ca, Y)型儲氫合金的電子結構與儲氫性能分析
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國家自然科學基金（50371059）


Valence Electron Structure and Hydrogen Storage Property Analysis of ANi5 (A=La, Ca, Y) Type Hydrogen Storage Alloys
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    摘要:

    基于固體與分子經驗電子理論（EET），計算了ANi5（A= La，Ca，Y）型儲氫合金的價電子結構與性能。結果表明：三者的價電子結構與其硬度、抗粉化能力及室溫下的平衡氫壓之間具有良好的相關性。計算結果與實驗相符，對用元素替代法改善ANi5的儲氫性能，開發(fā)適用于不同應用場合的儲氫合金具有理論指導意義。

    Abstract:

    The valence electron structures and the properties of ANi5 (A=La, Ca, Y) hydrogen storage alloys were calculated according to the empirical electron theory of solids and molecules (EET). Results show that there exist good correlations among their electron structures and hardness, anti-pulverization abilities together with equilibrium hydrogen pressures at the room temperature. The theoretical results agree with that of experiments and have a theoretical guiding significance to improving the hydrogen storage properties of ANi5 alloys with the element substitution method and exploring versatile hydrogen storage alloys suitable for different situations.

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張 磊,李世春. ANi5 (A= La, Ca, Y)型儲氫合金的電子結構與儲氫性能分析[J].稀有金屬材料與工程,2014,43(2):418~422.[Zhang Lei, Li Shichun. Valence Electron Structure and Hydrogen Storage Property Analysis of ANi5 (A=La, Ca, Y) Type Hydrogen Storage Alloys[J]. Rare Metal Materials and Engineering,2014,43(2):418~422.]
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  • 收稿日期:2013-01-15
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  • 在線發(fā)布日期: 2014-06-03
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