Cu对Inconel 718合金Nb偏析影响机理的第一性原理研究

李亚敏, 张瑶瑶, 赵旺, 周生睿, 刘洪军

First-Principles Study on the Effect of Cu on Nb Segregation in Inconel 718 Alloy

LI Yamin, ZHANG Yaoyao, ZHAO Wang, ZHOU Shengrui, LIU Hongjun

表4 掺杂前后各体系的原子布居数

Table 4 Atomic populations of systems before and after doping

System Atom s p d Total Charge Ni19Fe6Cr6Nb Ni 0.58 0.82 8.65 10.05 -0.04 Fe 0.50 0.64 6.73 7.87 0.13 Cr 2.66 6.53 4.97 14.16 -0.18 Nb 2.67 5.31 3.93 11.91 1.09 Ni18Fe6Cr6NbCu Ni 0.58 0.81 8.65 10.04 -0.04 Fe 0.49 0.62 6.73 7.85 0.17 Cr 2.65 6.53 4.98 14.16 -0.15 Cu 0.79 0.98 9.62 11.39 -0.39 Nb 2.69 5.33 3.93 11.95 1.05