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Mo(Si0.95,Al0.05)2價(jià)電子結(jié)構(gòu)計(jì)算及其性能分析
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高等學(xué)校博士點(diǎn)基金（20070290523）；江蘇省自然科學(xué)基金（BK2009096）；中國(guó)博士后科學(xué)基金（20090461154）


Valence Electron Structure Calculation and Properties Analysis of Mo(Si0.95,Al0.05)2
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    摘要:

    根據(jù)固體與分子經(jīng)驗(yàn)電子理論（EET），采用鍵距差法（BLD），分析并計(jì)算了C11b型金屬間化合物MoSi2的價(jià)電子結(jié)構(gòu)與理論鍵能；采用合金元素Al部分取代MoSi2晶格中的Si原子，依據(jù)固體與分子經(jīng)驗(yàn)電子理論在代位式固溶體中的平均原子模型，分析并計(jì)算了C11b型Mo(Si0.95,Al0.05)2的價(jià)電子結(jié)構(gòu)與理論鍵能。結(jié)果表明：Al微合金化改變了Mo原子和Si原子的雜化狀態(tài)，從而使相應(yīng)的價(jià)電子結(jié)構(gòu)參數(shù)發(fā)生變化。與MoSi2相比，Mo(Si0.95,Al0.05)2固溶體中共價(jià)電子數(shù)在總價(jià)電子數(shù)中所占的比例（h）由65.87%降至64.28%，因而Al微合金化不利于MoSi2強(qiáng)度的提高；但是晶格電子數(shù)由4.7141增至4.9202，所以Al微合金化有利于MoSi2塑性的改善。

    Abstract:

    According to the empirical electron theory (EET) of solid and molecule, the valence electron structure and theoretical bond energy of C11b-MoSi2 were calculated by the bond length difference (BLD) method. The effects of partial substitution of Al for Si of MoSi2 lattices were considered. According to the average atom model in substitutional solid solutions of EET, the valence electron structure and theoretical bond energy of C11b Mo(Si0.95,Al0.05)2 were analyzed and calculated. The results show that the hybridization state of Mo and Si atoms is altered with Al addition in MoSi2, and then the parameters of valence electron structure change. Compared with MoSi2, the proportion of covalent electrons in total valence electrons decreases from 65.87% to 64.28% and therefore it is concluded that the strength of MoSi2 can be reduced by microalloying with aluminum. However, the lattice electrons increase from 4.7141 to 4.9202, so the plasticity of MoSi2 can be improved by microalloying with aluminum.

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馮培忠,劉偉生,王曉虹,強(qiáng)穎懷. Mo(Si0.95,Al0.05)2價(jià)電子結(jié)構(gòu)計(jì)算及其性能分析[J].稀有金屬材料與工程,2011,40(4):595~599.[Feng Peizhong, Liu Weisheng, Wang Xiaohong, Qiang Yinghuai. Valence Electron Structure Calculation and Properties Analysis of Mo(Si0.95,Al0.05)2[J]. Rare Metal Materials and Engineering,2011,40(4):595~599.]
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  • 收稿日期:2010-07-27
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