【摘要】 应用固体与分子经验电子理论，对快凝（ＲＳ）ＡｌＦｅＶＳｉＮｄ合金中的复杂相Ａｌ８Ｆｅ４Ｎｄ的价电子结构进行了计算分析，并研究了相变温度与键络断开温度的关系·计算显示在Ａｌ８Ｆｅ４Ｎｄ合金相中存在１２种共价键，ＦｅＦｅ，Ａｌ（１）Ａｌ（１），ＦｅＡｌ（２），Ａｌ（１）Ａｌ（２）键属于强键集团，ＦｅＡｌ（１），Ａｌ（２）Ａｌ（２），Ａｌ（１）Ａｌ（２），Ａｌ（１）Ａｌ（１），ＮｄＡｌ（１），ＮｄＡｌ（２）键为次强键，而ＮｄＦｅ，Ａｌ（２）Ａｌ（２）键是弱键·分析表明，Ａｌ８Ｆｅ４Ｎｄ的分解与ＮｄＡｌ（１），ＮｄＡｌ（２）的断键温度有直接的关系，当温度升高至３８０℃后，ＮｄＡｌ（１），ＮｄＡｌ（２）键将全部断裂，直接导致Ａｌ８Ｆｅ４Ｎｄ的分解而发生转变·更多还原

【Abstract】 EET theory was applied to research valence electron structure of the complicated alloy phase Al 8Fe 4Nd and to study the relationship between the phase transforming temperature and the bond broken temperature in RS Al Fe V Si Nd alloy. The results indicate that there are 12 kinds of covalent bond in the Al 8Fe 4Nd phase, which can be grouped into three heads. Fe Fe, Al(1) Al(1) *, Fe Al(2) and Al(1) Al(2) pertain to the strongest bond group. Fe(1) Al(1), Al(2) Al(2), Al(1) Al(2) *, Al(1) Al(1), Nd Al(1) and Nd Al(2) belong to secondary strong bond group. Nd Fe and Al(2) Al(2) are third weak bond group. Further analysis found out that the phase transforming temperature of the Al 8Fe 4Nd is directly related to the broken temperature of Nd Al(1) and Nd-Al(2) bonds. The Al 8Fe 4Nd phase will be decomposed when Nd Al(1) and Nd Al(2) bonds break off at 380℃.更多还原