Molecular dynamics simulation of the approach and withdrawal of a model crystalline metal to a silica glass surface

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Abstract
Room temperature interfacial atomistic behavior between a model Lennard‐Jones Pt (111) crystalline surface and a silicaglasssurface was investigated using classical molecular dynamics simulations. The approach and pulloff of the crystalline surface to two silicaglasssurfaces was simulated. During approach, both simulated interfaces evolved from a state of tensile to compressive stress parallel to the direction of approach. Compression of both glasssurfaces occurred with accompanying structural shifts that created coordination defects and small rings with strained siloxane bonds in the glasses. Upon pulloff, the system stress again went through a tensile region and, for both interfaces, the maximum tensile stress on pulloff exceeded that of the approach. In both glasssurfaces, the relaxation accompanying pulloff of the crystal did not result in complete removal of the defects created during the cycle. The results have important implications with respect to the reactivity of glasssurfaces during and after compressive contact with a crystalline phase.