Surfaces growth

Crystal growth is a process where the polymer chains are continuously adsorbed to the growth surfaces. We must model both the polymer molecule and the growth substrate. The polymer chains we consider here are composed... 

The growth of thin lamellae takes place at their side surfaces, where polymer chains partially adsorbed to the surface are continually being taken in the basic elementary process in the conventional polymer crystallization theory is the completion of a single patch of two-dimensional lamella on the growth surface. We first consider the polymer crystallization in 2D space assuming that the whole molecule is strongly adsorbed on the growth surface (substrate), the potential on which is represented by in Eq. 4. The... 

Molecular processes at the growth surface of the crystal are one of our greatest concerns. By melting a chain-folded lamella at 600 K for 200 ps, we prepared a 2D random-coil of the molecule. The random-coil was then instanta-... 

In order to obtain reliable M dependence of V, we need to observe V on a single crystal, because the crystallographic character of the growth-surface of a single crystal is well defined. 

Mass transport of precursors through the boundary layer to the growth surface (3), on the substrate. 

Rearrangement of material on the growth surface is allowed by introducing, on the right hand side of Eq. (4.1), terms which depend on the spatial derivatives of h. 

The most important FeSa surface is the (100) surface, which is the most common growth surface and is also the perfect cleavage surface. Research from Nesbitt et al. (1998) suggest that the (100) surface of pyrite exhibits good stability and only minimal relaxation fi om the truncated solid. Therefore, our adsorption calculation is based on FeSa (100) surface and the relaxation of surface is ignored. 

The most important ZnS surface is the (110), which is the most common growth surface and is also the perfect cleavage surface. Therefore, the calculation is based on the ZnS (110) surface. The surfaces are cleaved from the bulk ZnS with the optimtun tinit cell volume determined using the GGA with CASTER The Cu and Fe doped surfaces are built by the substitution of Cu or Fe for Zn atom on the cleaved surface. A vacuum spacing of 1.5 nm is inserted in the z-direction to form a slab and mimic a 2D surface. In order to eliminate the interactions between mirror images in the z-direction due to the periodic boimdary conditions, in test calculations, we have done some total energy calculation to find a proper thickness of slab. The result shows that 1.5 run is a desirable thickness. 

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