以第1代镍基单晶合金CMSX-2、第2代合金CMSX-4和第3代合金CMSX-10为研究对象,利用固体与分子经验电子理论(EET)计算3种合金的电子结构参数,在理论上探究镍基合金承温能力提高的本质原因。研究结果表明:CMSX-2、CMSX-4、CMSX-10合金γ与γ′相最强共价键上共价电子对数nA的统计值n′A、原子状态组数σN以及界面原子状态数σ的数值依次增加;γ-Me/Ni界面Δρ′的数值依次减小,γ′-Me/Ni界面Δρ′的数值依次增加;合金的承温能力与合金特征相的共价电子对数、原子状态组数及界面电子密度差密切相关。 Taking the first generation nickel-base single crystal alloy CMSX-2, the second generation alloy CMSX-4 and the third generation alloy CMSX-10 as the research objects, the electronic structure parameters of the three kinds of alloys were calculated by the empirical electronic theory of solids and molecules (EET) , In theory, to explore the nature of nickel-based alloys to improve the ability of temperature reasons. The results show that the statistical values ​​of nA, the number of atomic states σN and the number of atomic states of the interface of CMSX-2, CMSX-4, CMSX-10 alloy γ and γ ’ the numerical value of σ increases gradually; the values ​​of Δρ ’at the γ-Me / Ni interface decrease in turn and the values ​​of Δρ’ at the γ’-Me / Ni interface increase in turn; the covalent electron logarithm of the temperature- The number of atomic states and interface electron density are closely related.