运用固体经验电子理论(EET),对Al-Li合金时效初期的若干偏聚晶胞的价电子结构进行了计算.计算结果表明:不包含空位的偏聚晶胞的键络最强键为Al-Al键,其中Al原子的共价半径较Li原子的共价半径要大;而含空位的偏聚晶胞的最强键为Al-Li键,Al原子的共价半径要比Li原子的共价半径要小;在空位存在的情况下,由于Al原子与Li原子的电负性相差明显,促使Al和Li原子结合,倾向形成Al-Li短程序结构偏聚区,这种含空位的短程序结构很可能就是δ′(Al3Li)亚稳相的前兆结构和生长胚胎;由于Al-Li-空位有序偏聚晶胞的Al-Li键络比基体键络要强许多,因此,淬火过程中合金生成的Al-Li-空位偏聚晶胞对合金过饱和固溶体起主要强化作用;后续析出的δ′(Al3Li)亚稳相键络各项异性显著,键络强度明显提高;由于Al3Li与基体共格,其大量均匀弥散析出起到提升基体整体键络强度,同样对合金产生强化作用.
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