Topological and site disorder in boron nitride networks

Amorphous boron nitride (a-BN) is modelled over a wide range of densities using a relatively simple potential model augmented with site charges. The local topology (defined, for example, through the total nearest-neighbour coordination number), appears near-constant across a wide range of densities and site charges. Furthermore,totalscattering andtotalpair distribution functions also show few changes as a function of either density or site charge. Variation of the site charges directly controls the level of site (rather than topological) disorder meaning that although total pair functions may be near-constant, the underlying partial contributions may be very different. Direct contact is made with both experiment and (more recent) density-functional theory-based modelling work.