TY - JOUR
T1 - Predicting Cation Interactions in Alkali Aluminoborate Glasses using Statistical Mechanics
AU - Bødker, Mikkel S.
AU - Christensen, Rasmus
AU - Sørensen, Luna G.
AU - Østergaard, Martin B.
AU - Youngman, Randall E.
AU - Mauro, John C.
AU - Smedskjaer, Morten M.
N1 - Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/9/15
Y1 - 2020/9/15
N2 - In this work, we attempt to predict the composition-structure relationship in alkali aluminoborate glasses by using a recent statistical mechanics-based model that has previously been applied to predict the structure of binary modifier-former and ternary modifier-former-former oxide glasses. However, the structure of glasses with network intermediates such as Al2O3 has not yet been predicted with this approach. We thus extend the statistical mechanics-based model to predict composition-structure relations in Na2O-Al2O3-B2O3 glasses with different structural assumptions regarding the role of high-coordinated aluminum species. This ternary glass system was chosen since its structure has been thoroughly investigated in literature and is thus the best system for training the statistical mechanics-based model. To test and validate the model parameters established in the Na2O-Al2O3-B2O3 glass system, we accurately predict the structural speciation in Cs2O-Al2O3-B2O3 and Li2O-Al2O3-B2O3 glasses with the same parameters for Al-B interactions.
AB - In this work, we attempt to predict the composition-structure relationship in alkali aluminoborate glasses by using a recent statistical mechanics-based model that has previously been applied to predict the structure of binary modifier-former and ternary modifier-former-former oxide glasses. However, the structure of glasses with network intermediates such as Al2O3 has not yet been predicted with this approach. We thus extend the statistical mechanics-based model to predict composition-structure relations in Na2O-Al2O3-B2O3 glasses with different structural assumptions regarding the role of high-coordinated aluminum species. This ternary glass system was chosen since its structure has been thoroughly investigated in literature and is thus the best system for training the statistical mechanics-based model. To test and validate the model parameters established in the Na2O-Al2O3-B2O3 glass system, we accurately predict the structural speciation in Cs2O-Al2O3-B2O3 and Li2O-Al2O3-B2O3 glasses with the same parameters for Al-B interactions.
UR - https://www.scopus.com/pages/publications/85088044062
UR - https://www.scopus.com/pages/publications/85088044062#tab=citedBy
U2 - 10.1016/j.jnoncrysol.2020.120099
DO - 10.1016/j.jnoncrysol.2020.120099
M3 - Article
AN - SCOPUS:85088044062
SN - 0022-3093
VL - 544
JO - Journal of Non-Crystalline Solids
JF - Journal of Non-Crystalline Solids
M1 - 120099
ER -