Ni3Al based superalloy has recently been used for the single crystal gas turbine blade. The grain selection behavior in grain selector directly determines the casting’s final microstructure and properties. A mathematical model based on the modified CA-FD method was developed for the three-dimensional simulation of directional solidification process of Ni3Al based single crystal superalloy castings. The microstructure evolution was simulated with the modified Cellular Automaton method. The grain selection process in the grain selector and final microstructure of casting were simulated. The results indicate that the stray grain is easy to nucleate at the middle part of the pigtail because of the discontinuous mushy zones formation. This agrees with previous published experimental results. Based on simulated results, a newly designed grain selector with optimized geometry was proposed to avoid stray grains.