A MOLECULAR-DYNAMICS STUDY OF ATOMIC CORRELATIONS IN GLASSY B2S3

Glassy B2S3, the parent compound of the superionic conductor LiI-Li2S-B2S3, has been studied by the molecular dynamics technique using a new potential model. The results suggest that the glass is made up of local units of four-membered B2S2 rings bridged by sulfur atoms, leading to a chainlike structure. Various pair correlation functions have been analyzed, and the B2S2 rings have been found to be planar. The calculated neutron structure factor shows a peak at 1.4 Angstrom(-1) which has been attributed to B-B correlations at 5.6 Angstrom. The glass transition temperature of the simulated system has been calculated to be around 800 K.