【摘要】 本文根据固体与分子经验电子理论,采用键距差分析方法,对α-Ti、金属间化合物Ti₃Al和Ti₆AlGa的价电子结构进行了分析。确定了Ti,Al和Ga在这些材料中的状态、它们所贡献的共价电子数n_c和晶格电子数n_t以及共价电子在总价电子中所占的比例η。发现这些量和材料的力学性能有较好的对应关系。例如,η和结合能、韧性、屈服强度、裂缝出现的形变度之间有较好的对应关系。更多还原

【Abstract】 Based on the Empirical Electron Theory of Solids and Molecules, the bond-lengths difference method is applied to the analysis of the valence electron structures of a-Ti, ordered and disordered crystal structures Ti₃Al（o）, Ti₃Al（d） and the ordered Ti_?AlGa（o）. The hybrid levels of Ti, Al, Ga belonging to the respective discontinuous hybridization of two atomic states are decided in these materials. Consequently, the respective total covalence electron numbers ∑n_c, total lattice electron numbers ∑n_l, and total valence electron numbers ∑n_T in these structures are obtained. The average values η=∑n_c/∑n_T, are also calculated. It is found that there is a parallel correspondence between the electronic parameter η and the mechanical parameters like cohesive energy （u）, yielding strength （σ_v） and the cracking deformation parameter （ε_C）.更多还原