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Zr含量對Al3(ZrxEr1-x)相價電子結(jié)構(gòu)與合金性能的影響
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國家重點基礎(chǔ)研究發(fā)展規(guī)劃項目(2005 CB 623706)；國家杰出青年科學基金 (50525413)


Effects of Zr Content on Valence Electron Structure of Al3(ZrxEr1-x) Phase and Mechanical Properties of Alloys
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    摘要:

    用固體與分子經(jīng)驗電子理論(EET)計算研究了微量元素Er，Zr添加到鋁合金中產(chǎn)生的Al3Er和Al3(ZrxEr1-x)相的價電子結(jié)構(gòu)，探討了不同Zr含量對Al3(ZrxEr1-x)相各電子結(jié)構(gòu)參數(shù)的影響。計算結(jié)果表明：隨著Zr原子含量的增加，表征強度性能的最強鍵上的共價電子對數(shù)nα和相結(jié)構(gòu)形成因子S會減小，這說明合金熔體凝固過程中Al3Er相優(yōu)先析出，Al3(ZrxEr1-x)和Al3Zr相則在隨后的熱處理工藝過程中析出，而且Zr原子的添加對合金的強度影響不大；表征塑性性能的晶格電子密度參數(shù)ρ先增大后減小，說明Zr原子的加入對合金的塑性有明顯的改善。

    Abstract:

    The valence electron structures of Al3Er and Al3(ZrxEr1-x) phases resulted from minor elements Er and Zr addition to Al alloys were calculated according to the empirical electron theory in solid and molecule (EET). Effects of Zr contents on the valence electron structure parameters of Al3(ZrxEr1-x) phases were discussed. The calculation results show that with the increase of Zr atom content, both the covalent electron pairs nα on the strongest bond for strength properties characterization and the phase structure forming factor S decrease, which indicates Al3Er phases firstly precipitate during the solidification process and Al3Zr and Al3(ZrxEr1-x) also precipitate during the subsequent heat treatment; whereas, Zr addition has few influence on the strength of the alloys. The density of crystal lattice electron ρ for plastic properties characterization increases first and then decreases, revealing that Zr addition can obviously improve the plastic properties of the alloys.

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占春耀,王 為,劉揚邦,聶祚仁. Zr含量對Al3(ZrxEr1-x)相價電子結(jié)構(gòu)與合金性能的影響[J].稀有金屬材料與工程,2011,40(4):650~654.[Zhan Chunyao, Wang Wei, Liu Yangbang, Nie Zuoren. Effects of Zr Content on Valence Electron Structure of Al3(ZrxEr1-x) Phase and Mechanical Properties of Alloys[J]. Rare Metal Materials and Engineering,2011,40(4):650~654.]
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  • 收稿日期:2010-04-27
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