O原子对高温合金基体Ni、Co和NiCr晶界作用的理论计算分析

李昕, 江河, 姚志浩, 董建新

Theoretical Calculation and Analysis of the Effect of Oxygen Atom on the Grain Boundary of Superalloy Matrices Ni, Co and NiCr

LI Xin, JIANG He, YAO Zhihao, DONG Jianxin

表2 3种晶界理想分离功差值计算结果 (eV)

Table 2 Differences of separation work of three kinds of grain boundaries

System IS CC Δ O1 O2 O3 O1 O2 O3 O1 O2 O3 Ni -11.75 -7.67 -9.00 -1.85 -5.46 -5.93 -13.60 -13.13 -14.93 Co -0.39 2.66 2.06 -2.26 -5.99 -8.05 -2.65 -3.33 -5.99 NiCr 2.52 0.66 0.13 -81.35 -81.39 -86.77 -78.83 -80.73 -86.64