To uncover the relationship between the glassy structure and the high ionic conductivity for these glasses4,7,9,23, we modeled the atomic structure fraction data, fixing the ratios of tohfethPeS34L−i,2SP-2PS274S−5, glasses and P2 by DFT/RMC simulation using S64− ions on the ...
Also, Bader charge analysis of hydrides have been carried out. Charge density distribution suggests an ionic-like (or polarized covalent) bonding interaction between the atoms.doi:10.1016/j.ijhydene.2020.05.037Selgin AlMerve YortanlErsen MeteInternational Journal of Hydrogen Energy...