✍ Scribed by M. El Azzaoui; M. Hou; V. Pontikis
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Symmetrical and asymmetrical configurations of a 2? = 3 (111) twin boundary in Cu3Au are studied by means of energy minimization and Monte Carlo simulations of a rigid lattice, using an adapted n-body potential. We find that relaxation occurring in the neighborhood of the boundary is larger for asymmetrical than for the symmetrical minimum energy configurations. From energy minimization the latter are also shown to correspond to the lowest excess energy. For the asymmetrical twin structure, Monte Carlo calculations of the long-range order parameter on a local basis show the existence of prewetting effects, i.e., the appearance well below the critical temperature of several partially disordered layers at each side of the twin boundary. In contrast, the order is preserved in the symmetrical twin in the same temperature range. These results are consistent with experimental observations of wetting in 2? = 3 (111) twins in Cu3Au, and it is found to occur at lower temperature in asymmetrical than in symmetrical boundaries.
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