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Journal of the Electrochemical Society, Vol.153, No.9, B358-B364, 2006
The role of metallic bonding in the crystallographic pitting of magnesium
The role of metallic bonding in the crystallographic pitting of magnesium (Mg) has been investigated using atomistic simulations. To assess the degree of metallic bonding in Mg (0001) and (10 (1) over bar0) surfaces the modified embedded atom method (MEAM) has been used. The interatomic potentials developed with MEAM were then used by a Monte Carlo code, standard Metropolis algorithm, to calculate atom removal probabilities. Simulations for the Mg (10 (1) over bar0) surface found that atom removal formed geometric surface structures, the orientation of which were always at a 58 degrees or 116 degrees angle with respect to the [(1) over bar2 (1) over bar0] direction or 90 degrees with respect to [0001]. These results are identical to published experimental results from Mg (10 (1) over bar0) single crystals. Simulations of Mg (0001) surfaces found no preferred orientations similar to experimental results. Finally, the threshold potential for atom removal in our simulations follows the same trend as the critical electrochemical potential for pitting in single-crystal Mg surfaces. This result indicates that experimental differences in the pitting potential for Mg as a function of crystallographic orientation are related to the metallic bond strength (chemical potential) associated with each surface orientation. (c) 2006 The Electrochemical Society.