New structural features of non-crystalline tetrahedrally bonded networks: A modeling approach

A large model of amorphous silicon (2052 atoms) with 0.5% dangling bonds has been built and investigated. The refinement of the coordinates evidenced the presence of small domains with advanced ordering. These domains preclude the formation of crystallization nuclei and play an essential role in the redistribution of the defects in the material with homogenization of the free energy and stabilization against aging. An effect of amorphization of the ordered nuclei due to free energy redistribution is assessed. The glass relaxation of a-Si (a-Ge) occurring during heating below Tg receives a natural explanation as a structural change from local quasi-ordering to homogeneous disordering.