Abstract
The Σ = 5 [001] twist boundary of Cu3Ayu is studied using the constant temperature, pressure and chemical potential difference Monte Carlo method. A N-body potential and bulk-like boundary conditions are utlized. The properties studied include the stoichiometry profile, the structure factor and the average position of the atoms along [001]. Various instantaneous atomic configurations are plotted. From these properties we find that the boundary is wetted for temperatures lower than the temperature of the bulk phase transition. The strain at the boundary is about 7% and it vanishes very quickly in about three atomic layers, with no long range strains. The last finding remains true even after the transition temperature. We find that the boundary energy changes a lot as the system passes the critical temperature. No noticable segregation of either Cu and Au is observed. The last results is due to the geometrical constrains of the boundary. From the values of the order-parameter away from the boundary it is found that the boundary should affect the bulk order-bulk transition temperature weakly.
Published Version
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