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鎂合金熔體結構信息的價電子理論研究
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EET Research on Melt Structural Information of Magnesium Alloy
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National Basic Research Program of China (2007CB613702); International Cooperation Program in Science and Technology (2007DFC50090)

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    摘要:

    運用固體與分子經(jīng)驗電子理論(EET)對Mg-Al合金熔體進行價電子結構分析,在此基礎上構建了基本結構模型,獲得熔體的基本結構信息。通過分析升溫和降溫過程中鎂合金熔體黏度-溫度關系曲線V(t)的不可逆現(xiàn)象,間接地對熔體結構信息的不可逆變化作出判斷。結果表明:原子間各鍵共價電子對數(shù)nα的差異是造成熔體結構信息變化的根本原因,直接導致合金熔體存在微觀不均勻性;當溫度升高至730 ℃附近時,結構相對穩(wěn)定的原子集團內(nèi)部的Al-MgIII(C)鍵開始發(fā)生斷裂,熔體結構達到新平衡的相對均勻狀態(tài);遺傳自固態(tài)組織中微觀不平衡結構的消失和原子集團內(nèi)部Al-MgIII鍵的破壞及原子發(fā)生的不可逆重排是曲線V(t)發(fā)生不可逆變化的本質(zhì)原因。這對于深入認識鎂合金熔體結構信息及探索凝固微觀機制具有重要理論意義。

    Abstract:

    Through the empirical electron theory of solids and molecules (EET), the valence electron structure of Mg-Al alloy melt was analyzed. Based on the analysis, the basic structure model was established and the melt structural information was obtained. By analyzing the irreversible phenomenon of viscosity-temperature relationship curve V(t) of magnesium alloy melt in the temperature interval of ascent and descent, the irreversible change of the melt structural information would be judged indirectly. The results show that the number difference of covalent electron pair nα of each bond between atoms is the ultimate reason of the different melt structural information, which induces micro-inhomogeneity in alloy melt directly; at near 730 °C, Al-MgⅢ(C) bonds in the atomic clusters with relatively stable structure begin to break. At this time, the melt structure achieves a new equilibratory and relatively homogeneous state. Disappearance of micro-nonequilibrium structure inherited from solidified structure, breakage of Al-MgⅢ(C) bonds in the atomic clusters and irreversible rearrangement of atoms are the essential reason of irreversible change of curve V(t). It is very important for further understanding the melt structural information of magnesium alloy and exploring solidification micro-mechanics.

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弭光寶,李培杰,何良菊,Попель П С.鎂合金熔體結構信息的價電子理論研究[J].稀有金屬材料與工程,2010,39(11):1881~1887.[Mi Guangbao, Li Peijie, He Liangju,Попель П С. EET Research on Melt Structural Information of Magnesium Alloy[J]. Rare Metal Materials and Engineering,2010,39(11):1881~1887.]
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  • 收稿日期:2009-11-25
  • 最后修改日期:2010-10-08
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