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基于Miedema模型Al3X(Sc, Er, Zr, Li)點缺陷形成焓的計算
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國家自然科學(xué)基金資助（51071177）


Calculation of Formation Enthalpies of Point Defects for Al3X(Sc, Er, Zr, Li) Intermetallics Based on Miedema’s Model
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    摘要:

    運(yùn)用Miedema模型研究了Al3X(Sc, Er, Zr, Li)金屬間化合物的形成焓，并結(jié)合點缺陷形成理論計算了Al3X空位和反位缺陷的形成焓。結(jié)果表明Al-Sc和Al-Er系形成焓較為接近，說明Sc和Er在Al中性質(zhì)相近。Al-X(Sc, Er, Li)二元化合物中X原子的空位形成焓高于Al原子的空位形成焓，表明Al-X系二元化合物更易形成Al空位。Al3Er反位缺陷形成焓最大，Al3Zr和Al3Sc居中，Al3Li最小。Al3Sc、Al3Er和Al3Zr易于出現(xiàn)空位和反位兩類缺陷共存的情形，而Al3Li反位缺陷形成焓明顯小于空位形成焓，因而更易形成反位缺陷

    Abstract:

    Based on the Miedema’s model, the formation enthalpies of Al3X(Sc, Er, Zr, Li) intermetallics were investigated. Combining with the formation theories of point defects, the formation enthalpies of mono-vacancy and anti-site defect of Al3X intermetallics were also calculated. The results show that the formation enthalpies of Al-Sc system are similar to those of Al-Er system. It indicates that scandium has the similar metallurgical chemical behavior to erbium in aluminum alloys. The mono-vacancy formation enthalpies of X atoms are all higher than those of aluminum atoms in binary compounds for Al-X(Sc, Er, Li) system, and it pointes that aluminum vacancies are formed prior to X(Sc, Er, Li) vacancies in Al-X intermetallics. The formation enthalpies of anti-site defect of Al3X intermetallics follow the sequence of Al3Er> Al3Sc > Al3Zr > Al3Li. Compared with the formation enthalpies of vacancy and anti-site defect of Al3X intermetallics, it is found that the major point defects in Al3Sc, Al3Er and Al3Zr intermetallics are the vacancy and anti-site defect while the major point defect in Al3Li intermetallic is the anti-site defect

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孫順平,李小平,盧雅琳,李 勇,黃道遠(yuǎn),易丹青.基于Miedema模型Al3X(Sc, Er, Zr, Li)點缺陷形成焓的計算[J].稀有金屬材料與工程,2013,42(7):1478~1482.[Sun Shunping, Li Xiaopin, Lu Yalin, Li Yong, Huang Daoyuan, Yi Danqing. Calculation of Formation Enthalpies of Point Defects for Al3X(Sc, Er, Zr, Li) Intermetallics Based on Miedema’s Model[J]. Rare Metal Materials and Engineering,2013,42(7):1478~1482.]
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  • 收稿日期:2012-07-26
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