Crystal-vapor interface region

Molecular dynamics calculations have been made on atomic crystals using a Lennard-Jones potential. These have to be done near the melting point in order for the iterations not to be too lengthy and have yielded density functioi). as one passes through the solid-vapor interface (see Ref. 45). The calculations showed considerable mobility in the surface region, amounting to the presence of a... 

Interfaces may also be classified broadly into homophase interfaces and heterophase interfaces. A homophase interface separates two regions of the same phase, whereas a heterophase interface separates two dissimilar phases. Crystal/vapor and crys-tal/liquid interfaces are heterophase interfaces. Crystal/crystal interfaces can be either homophase or heterophase. Examples of crystal/crystal homophase interfaces are illustrated in Figs. B.2, B.4, and B.5. Examples of heterophase crystal/crystal interfaces are shown in Figs. B.6 and B.7. Figure B.6o shows an interface between f.c.c. and h.c.p. crystals where the small mismatch between close-packed lll fcc... 

This study is consistent with the idea that crystal surfaces at temperatures close to melting have some kind of disordered layer or layers, often called liquid-like . Due to the different equilibrium volumes of the liquid and solid phases, this region makes the surface either contract (as in the case of the ice surface) or expand (as it is for Lennard-Jones systems). The positive interfacial excess stress of the ice/water interface therefore makes it similar to liq-uid/vapor interfaces, and the water/vapor interface in particular, for which the excess stress is equal to the interfacial free energy (surface tension). 

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