{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["110(25)"],"submitter":["Akola J"],"pubmed_abstract":["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 "],"journal":["Proceedings of the National Academy of Sciences of the United States of America"],"pagination":["10129-34"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC3690860"],"repository":["biostudies-literature"],"pubmed_title":["Network topology for the formation of solvated electrons in binary CaO-Al2O3 composition glasses."],"pmcid":["PMC3690860"],"pubmed_authors":["Masuno A","Watanabe Y","Nakahira A","Fujiwara A","Kohara S","Kubo T","Benmore CJ","Ohara K","Usuki T","Nitta K","Weber JK","Uruga T","Akola J"],"additional_accession":[]},"is_claimable":false,"name":"Network topology for the formation of solvated electrons in binary CaO-Al2O3 composition glasses.","description":"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 ","dates":{"release":"2013-01-01T00:00:00Z","publication":"2013 Jun","modification":"2026-05-04T14:22:25.065Z","creation":"2026-04-07T20:35:14.881Z"},"accession":"S-EPMC3690860","cross_references":{"pubmed":["23723350"],"doi":["10.1073/pnas.1300908110"]}}