Al-O元素聚集对镍基单晶高温合金氧化影响的第一性原理研究

裴海清, 肖竞博, 李微, 于昊玉, 温志勋, 岳珠峰

First Principles Study on Effect of Al-O Element Aggregation on Oxidation of a Ni-based Single Crystal Superalloy

PEI Haiqing, XIAO Jingbo, LI Wei, YU Haoyu, WEN Zhixun, YUE Zhufeng

图1 模型建立流程图

Fig.1 Model establishment flowcharts: (a) NiAl cell model, (b) NiO cell model, (c) NiAl-Ni surface model, (d) NiAl-Al surface model, (e) NiO surface model, (f) Ni-Ni interface model, (g) Ni-O interface model, (h) Al-Ni interface model, (i) Al-O interface model