Molecular dynamics results concerning the transport and structural properties of the (110) surface in the presence of adatoms and vacancies were presented. It was found that, below 500K, the Cu adatom preferentially occupied the so-called dumb-bell position, while the Au adatom penetrated into the second pure Cu layer via an exchange-type mechanism; thereby inducing local disorder. At higher temperatures, the Cu adatom resided almost exclusively at fourfold positions. The spontaneous creation of adatom-vacancy pairs also occurred. Vacancy diffusion processes induced a surface disorder that started as much as 150K below the bulk order-disorder temperature. The (110) surface disordered well below the bulk transition temperature (663K), via the diffusion of adatoms and/or vacancies.

Molecular Dynamics Study of the Transport and Structural Properties of the Cu3Au and Ni3Al (110) Surfaces. C.E.Lekka, D.G.Papageorgiou, G.A.Evangelakis: Surface Science, 2002, 518[1-2], 111-25

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