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鋁-稀土金屬間化合物形成焓的計(jì)算
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國家重點(diǎn)基礎(chǔ)研究發(fā)展規(guī)劃項(xiàng)目(01009790200601);國家杰出青年科學(xué)基金(50525413)


Calculations of Formation Enthalpies of Al-RE Intermetallics
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    摘要:

    詳細(xì)分析了二元鋁-稀土金屬間化合物的形成焓的Miedema計(jì)算值和文獻(xiàn)報(bào)道數(shù)據(jù)的誤差分布。結(jié)果表明,計(jì)算值相比于文獻(xiàn)中實(shí)驗(yàn)數(shù)據(jù)普遍呈現(xiàn)負(fù)偏差。為此,計(jì)算研究中需要針對鋁-稀土元素重要的影響因子——稀土原子與鋁原子的半徑比來修正熱力學(xué)計(jì)算模型。對鋁-稀土金屬間化合物的系列計(jì)算結(jié)果及其誤差分析說明,修正的Miedema模型計(jì)算值更加接近實(shí)驗(yàn)值,誤差由原來的36%縮小到目前的5%。并利用MTDATA熱力學(xué)計(jì)算軟件部分驗(yàn)算計(jì)算結(jié)果,證明依據(jù)新模型的熱力學(xué)計(jì)算預(yù)測更加準(zhǔn)確可靠。用新模型計(jì)算了常見的鋁-稀土金屬間化合物的形成焓,同時(shí)也計(jì)算了Al-Er,Al-Tb,Al-Gd 等研究數(shù)據(jù)缺乏的鋁-稀土金屬間化合物的形成焓。

    Abstract:

    The error distribution between Miedema-calculated values and reference-reported values for formation enthalpies of binary Al-RE intermetallics was analyzed and it is known that the calculated results are commonly negative compared with those in references. Therefore, an important influencing factor, radius ratio of RE atom to aluminum atom should be considered to modify the thermodynamic calculation model in the study. The calculation results of the modified model are more closed to the reported experiment results and the error was found to be reduced from 33.6% to 5%. The enthalpies of some common intermetallics of aluminum and rare earth were also checked by MTDATA for comparison. All that proved the modified calculating model are much more accurate and reliable. The common formation enthalpies of intermetallics of aluminum and rare earth as well as Al-Er, Al-Tb, Al-Gd, which are studied less, are calculated by the modified Miedema model.

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王 為,湯振雷,占春耀,聶祚仁.鋁-稀土金屬間化合物形成焓的計(jì)算[J].稀有金屬材料與工程,2009,38(12):2100~2105.[Wang Wei, Tang Zhenlei, Zhan Chunyao, Nie Zuoren. Calculations of Formation Enthalpies of Al-RE Intermetallics[J]. Rare Metal Materials and Engineering,2009,38(12):2100~2105.]
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  • 收稿日期:2008-11-27
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