Atomic simulation of the point defects in three low‐index surfaces of BCC transition metals with the MAEAM

The favorable position of an adatom and the formation energies of a single vacancy and an adatom‐vacancy pair in three low‐index surfaces of body‐centered cubic (BCC) transition metals have been calculated by using the modified analytical embedded atom method (MAEAM). The favorable position of an adatom is at the fourfold and twofold positions above the (100) and (110) surfaces respectively, but it is deviated from the threefold position of the (111) surface. Either the heights of the adatom from the top atomic layer, or the formation energies of a single vacancy, or an adatom‐vacancy pair decrease in sequence of the (110), (100) and (111) surfaces for each metal. Furthermore, the formation energy of an adatom‐vacancy pair is always lower than that of a single vacancy for each low‐index surface of each metal, which shown the formation of adatom‐vacancy pair is more energetically favorable than the vacancy for the BCC transition metals. Copyright © 2007 John Wiley & Sons, Ltd.