Radial distribution functions of ab initio generated amorphous covalent networks

摘要: A thermal procedure and an ab initio molecular-dynamics method based on the Harris functional, applied to originally crystalline, periodically continued 64-atom cubic cells, is used generate random networks of four different materials varying degrees covalency: C, Si, Ge, a nearly stoichiometric sample Si-N. We obtain their radial distribution functions (RDF's) for time steps, one each material, using densities dictated by experiment. The simulated RDF's amorphous Ge show characteristic peaks observed experimentally. For ${\mathrm{SiN}}_{1.29}$ two runs were performed averaged. agreement between experimental very good.