title: Characterizing the nature of virtual amorphous silicon.
abstract: Virtual samples of approximations to real amorphous silicon, a-Si, have been prepared using several different processing routes. These include a fast quench from the melt followed by a long slow annealing period using molecular dynamics, a Reverse Monte Carlo approach, and an ab initio minimization. The characterization of these virtual a-Si samples includes a consideration of structural data (the radial distribution function, angular order, etc.), electronic properties (through the density of states), and thermodynamic information (chiefly the nature of the phase transformation from a-Si to liquid). The properties of a-Si are compared to network models, via the continuous random network model, and to experiment. We investigated the stability of virtual a-Si and consider its implications for use in future simulation studies. We have demonstrated the necessity for the accuracy provided by ab initio-based models to describe the interatomic potentials. Throughout this study, we have monitored the role of order in determining physical properties, as characterized by traditional routes (such as angular correlations) and more novel ones (the signature cell method).
authors.affiliation: School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York, 14853, USA.
authors.forename: Devashish
authors.initials: D
authors.lastname: Choudhary
authors.forename: Paulette
authors.initials: P
authors.lastname: Clancy
mesh_terms: D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D044367:Phase Transition; D012825:Silicon / Q000737:chemistry*; D013696:Temperature
chemical_list: D012825:Silicon