Monte Carlo analysis on site occupation of Co, Cr and V at sub-lattices in Fe₃Al intermetallics

The Monte Carlo method is used for the analysis on site occupation of three substitution elements Co, Cr and V at sub-lattices in Fe₃Al intermetallics. The results indicate that Co occupies the nearest neighbor of Al and hardly occupies the next nearest neighbor of Al. Cr and V mainly occupy the next nearest neighbor of Al and small part of them occupy Al site. Few Cr and V atoms occupy the nearest neighbors of Al.