Generation of a large structure (10⁵atoms) of amorphous Si using molecular dynamics

A method for generating amorphous tetrahedral structures having 13824 and 110592 atoms is presented. The authors took the Wooten, Winer and Weaire amorphous model (1985) of 216 atoms and put together a number of these blocks. This larger structure was annealed using molecular dynamics and then cooled. Comparison with experiment was carried out using the structure factors calculated directly. Very good agreement has been attained. The generated structures contrary to the original www model, contain coordination defects.