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• W2912531552 startingPage "4583" @default.
• W2912531552 abstract "Spinel crystal formation presents a critical issue and glass formulation in nuclear waste glass processing. In this paper, the interfacial structures of the model borosilicate nuclear waste glasses, the international simple glass (ISG), with two types of spinel crystals, namely the MgAl2O4 and NiFe2O4, were studied using classical molecular dynamics simulations with effective partial charge potentials and recently developed composition-dependent boron-related parameters. The simulation results revealed the structural features of the borosilicate nuclear waste glasses and their interfaces with the two types of spinel crystals. It was found that there exist notable structural changes of glasses close to the interfacial region, affected by the adjacent crystal structures, terms of preferential segregation and ordering of cations, as well as ctaion coordination numbers. Specifically, the fraction of fourfold coordinated boron (B3) in glass near the interface decreases as compared to the bulk glass. In addition, the amount of fourfold coordinated Al decreases while fivefold Al increases in the glass region close to the glass-crystal interface, which suggests indication of initial stage of crystal growth as Al adopts higher (sixfold) coordination like in the crystal as compared to majority of fourfold coordination in the glass. These interfacial structure changes obtained from MD simulations provide evidence of the influence of the precipitated crystals on the surrounding melt and glass and the initial stage of crystal growth." @default.
• W2912531552 created "2019-02-21" @default.
• W2912531552 creator A5004364689 @default.
• W2912531552 creator A5055019341 @default.
• W2912531552 date "2019-02-25" @default.
• W2912531552 modified "2023-09-29" @default.
• W2912531552 title "Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations" @default.
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• W2912531552 doi "https://doi.org/10.1111/jace.16374" @default.
• W2912531552 hasPublicationYear "2019" @default.
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