The structural features of interfaces between crystalline and amorphous forms of the solid were studied by using simulations that were based upon a combination of empirical interatomic potentials and a non-orthogonal tight-binding model. A tight-binding Hamiltonian was tested for the types of structures and distortions which were expected to occur at this interface. The simulations indicated the presence of a number of interesting features near to the interface. The features that might lead to crystallization during heating included <110> chains with some defects; mainly dimers which were similar to those on the Si(001)-(2 x 1) reconstructed free surface. Within the amorphous region, order was lost over very short distances. By examining 6 different samples, having 2 interfaces each, the energy of the amorphous/crystal interface was found to be 0.49J/m2.

Amorphous/crystal interface in silicon N.Bernstein, M.J.Aziz, E.Kaxiras: Physical Review B, 1998, 58[8], 4579-83