biostudies-literatureUnknown110(25)Akola JGlass formation in the CaO-Al2O3 system represents an important phenomenon because it does not contain typical network-forming cations. We have produced structural models of CaO-Al2O3 glasses using combined density functional theory-reverse Monte Carlo simulations and obtained structures that reproduce experiments (X-ray and neutron diffraction, extended X-ray absorption fine structure) and result in cohesive energies close to the crystalline ground states. The O-Ca and O-Al coordination numbers are similar in the eutectic 64 mol % CaO (64CaO) glass [comparable to 12CaO·7Al2O3 (C12A7)], and the glass structure comprises a topologically disordered cage network with large-sized rings. This topologically disordered network is the signature of the high glass-forming ability of 64CaO glass and Proceedings of the National Academy of Sciences of the United States of America10129-34https://www.ebi.ac.uk/biostudies/studies/S-EPMC3690860biostudies-literatureNetwork topology for the formation of solvated electrons in binary CaO-Al2O3 composition glasses.PMC3690860Masuno AWatanabe YNakahira AFujiwara AKohara SKubo TBenmore CJOhara KUsuki TNitta KWeber JKUruga TAkola JfalseNetwork topology for the formation of solvated electrons in binary CaO-Al2O3 composition glasses.Glass formation in the CaO-Al2O3 system represents an important phenomenon because it does not contain typical network-forming cations. We have produced structural models of CaO-Al2O3 glasses using combined density functional theory-reverse Monte Carlo simulations and obtained structures that reproduce experiments (X-ray and neutron diffraction, extended X-ray absorption fine structure) and result in cohesive energies close to the crystalline ground states. The O-Ca and O-Al coordination numbers are similar in the eutectic 64 mol % CaO (64CaO) glass [comparable to 12CaO·7Al2O3 (C12A7)], and the glass structure comprises a topologically disordered cage network with large-sized rings. This topologically disordered network is the signature of the high glass-forming ability of 64CaO glass and 2013-01-01T00:00:00Z2013 Jun2026-05-04T14:22:25.065Z2026-04-07T20:35:14.881ZS-EPMC36908602372335010.1073/pnas.1300908110