Physics – Condensed Matter – Materials Science
Scientific paper
1998-05-07
Physics
Condensed Matter
Materials Science
Submitted to Phys. Rev. B
Scientific paper
10.1103/PhysRevB.58.4579
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The tight-binding Hamiltonian was created and tested for the types of structures and distortions anticipated to occur at this interface. The simulations indicate the presence of a number of interesting features near the interface. The features that may lead to crystallization upon heating include <110> chains with some defects, most prominently dimers similar to those on the Si(001) 2x1 reconstructed free surface. Within the amorphous region order is lost over very short distances. By examining six different samples with two interfaces each, we find the energy of the amorphous-crystal interface to be 0.49 +/- 0.05 J/m^2
Aziz Michael J.
Bernstein Nicholas
Kaxiras Efthimios
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