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2 各超晶胞的平衡晶格常数

Table 2 Equilibrium lattice constants of each supercell

Formula a / nm b / nm c / nm α / (°) β / (°) γ / (°) V / nm3 Ni20Fe6Cr6 0.6988 0.7086 0.7041 90.0034 89.9982 90.0058 0.3487 Ni19Fe6Cr6Nb 0.7063 0.7114 0.7081 90.0018 89.9990 90.0058 0.3558 Ni18Fe6Cr6NbCu 0.7077 0.7124 0.7067 89.0081 90.0010 90.0010 0.3563