【摘要】 用 ａｂ ｉｎｉｔｉｏ分子轨道 ＨＦ方法、 ＭＰ２方法和密度泛函（ＤＦＴ）方法对 Ａｌ－Ｔｉ－Ｂ中间合金主要形核粒子 ＴｉＢ２和 ＡｌＢ２各种可能的几何构型分别进行全优化，得到其稳定的几何构型和电子结构．通过能量计算得知，存在同一体系 Ａｌ－Ｔｉ－Ｂ合金中，ＴｉＢ２是稳定的，说明ＴｉＢ２的形核遗传性表现得很明显；由于ＡｌＢ２体系能量较高，所以是相对不稳定的，产生了变异．这和实验结果相一致并对 ＴｉＢ２和 ＡｌＢ２易聚集成团作出合理解释．更多还原

【Abstract】 The possible geometric configurations of the main nucleating particles TiB2 and AlB2 in the Al-Ti-B alloy were optimized by using the methods of ah initio molecular orbital Hartree-Fock (HF), MP2 and DFT (B3LYP). The corresponding stable geometry and electronic structures were obtained. The results of energy calculation indicated that TiB2 is more stable than AlB2 existed in the same alloy, which is agreement with experimental results. The results above show that TiB2 has nucleating heredity while AlB2 has the characteristics of variation. It was also well explained that TiB2 and AlB2 are easy to gather into cluster.更多还原