Reverse Monte Carlo modeling of atomic configuration for Li2S-P2S5superionic glasses

Electrical conductivity, X-ray absorption near edge structure (XANES), and synchrotron X-ray diffraction (SXRD) measurements were carried out for (Li2S)x(P2S5)100-x glasses synthesized by a mechanical alloying (MA) technique. It was found that the electrical conductivity of (Li2S)x(P2S5)100-x suddenly increases by more than an order of magnitude in the x region between 25 and 30. Simultaneously, the XANES spectrum also changed drastically. In addition, the Reverse Monte Carlo (RMC) simulation gave us the detailed amorphous structures of (Li2S)20(P2S5)80 and (Li2S)40(P2S5)60, particularly a distribution of Li+ cations in a [PS4] tetrahedron-network was revealed for each sample.