Structural investigation of iron phosphate glasses using molecular dynamics simulation

Al‐Hasni, Bushra M.; Mountjoy, Gavin

doi:10.1016/j.jnoncrysol.2010.10.010

Cited by 47 publications

(18 citation statements)

References 22 publications

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“…Such non-network oxygen have recently been observed also in a model of 40Fe 2 O 3 ·60P 2 O 5 glass which has the pyrophosphate composition (i.e. expected bQ n N = Q 1 ), as reported in another article in the current volume [33].…”

Section: Short Range Ordersupporting

confidence: 76%

Structural organisation in oxide glasses from molecular dynamics modelling

Mountjoy

Al‐Hasni

Storey

2011

Journal of Non-Crystalline Solids

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Section: Short Range Ordersupporting

confidence: 76%

Structural organisation in oxide glasses from molecular dynamics modelling

Mountjoy

Al‐Hasni

Storey

2011

Journal of Non-Crystalline Solids

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“…The tetrahedrons can be connected to only three others [PO 4 ], and the fourth oxygen atom creates a double P=O bond (O t ) due to the penta-valency of P [ 16 , 17 , 18 ]. There may also be evidence of non-network oxygen atoms (O NN ) that are not bonded to the phosphate network and do not take part in their depolymerization [ 19 , 20 , 21 , 22 ].…”

Section: Introductionmentioning

confidence: 99%

Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations

2021

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Iron-phosphate glasses, due to their properties, have many potential applications. One of the most promising seems to be nuclear waste immobilization. Radioactive 90Sr isotope is the main short-lived product of fission and, due to its high solubility, it can enter groundwater and pose a threat to the environment. On the other hand, Sr is an important element in hard tissue metabolic processes, and phosphate glasses containing Sr are considered bioactive. This study investigated the effect of SrO addition on a glass structure of nominal 30Fe2O3-70P2O5 chemical composition using classical molecular dynamics simulations. To describe the interaction between Sr-O ion pairs, new interatomic potential parameters of the Buckingham-type were developed and tested for crystalline compounds. The short-range structure of the simulated glasses is presented and is in agreement with previous experimental and theoretical studies. The simulations showed that an increase in SrO content in the glass led to phosphate network depolymerization. Analysis demonstrated that the non-network oxygen did not take part in the phosphate network depolymerization. Furthermore, strontium aggregation in the glass structure was observed to lead to the non-homogeneity of the glass network. It was demonstrated that Sr ions prefer to locate near to Fe(II), which may induce crystallization of strontium phosphates with divalent iron.

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“…However, the addition of Fe2O3 and/or FeO resulted in an increase in the fragility index. This result was attributed to a highly depolymerised structure, hence shorter chain lengths due to the higher amount of Na2O [39] and Fe2O3 [40]. Therefore, the decrease in the fragility values with the addition of B2O3 was an indication of longer phosphate chain length, which was also crosslinked by B 3+ ions.…”

Section: Viscosity/ Temperaturementioning

confidence: 99%

Structure, viscosity and fibre drawing properties of phosphate-based glasses: effect of boron and iron oxide addition

et al. 2016

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Resorbable phosphate based glasses have been applied as fibrous reinforcement for resorbable polymers for fracture fixation. The mechanical properties of these composites largely depend on the mechanical properties of the fibres. In this current study, four phosphate based glass compositions were produced by replacing Na2O with B2O3 and/or Fe2O3 in the glass system P2O5-CaO-Na2O-MgO, and the P2O5 content was fixed at 45 mol%. The thermal stability of the glasses containing both B2O3 and Fe2O3 and/or FeO (P45B5Fe5 and P45B5Fe3) was significantly higher than the only B2O3 (P45B5) or Fe2O3 (P45Fe3 and P45Fe5) containing glasses. The viscosity was found to shift to higher temperature with increasing B2O3 and Fe2O3 and/or FeO content. The fragility parameter, m and F1/2, estimated from the viscosity curve, decreases with B2O3 addition. The improved physical properties of the glasses investigated with B2O3 and Fe2O3 and/or FeO addition were attributed to the replacement of P-O-P bonds with P-O-B and P-O-Fe bonds. The presence of P-O-B and P-O-Fe bonds in the glass structure was confirmed by the FTIR analysis. It was possible to draw continuous fibres up to 3 hours from the B2O3 or Fe2O3 and/or FeO containing glasses, whereas it was difficult to pull fibre from only Fe2O3 containing glasses and the fibre pulling process was not continuous. Therefore, addition of B2O3 to the glass system enabled successful drawing of continuous fibres from glasses with phosphate (P2O5) contents of 45 mol%. It was also observed that addition of only Fe2O3 and/or FeO did not have a significant effect on the fibre mechanical properties, whilst the mechanical properties of the fibres increased with increasing B2O3.

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Structural investigation of iron phosphate glasses using molecular dynamics simulation

Cited by 47 publications

References 22 publications

Structural organisation in oxide glasses from molecular dynamics modelling

Structural organisation in oxide glasses from molecular dynamics modelling

Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations

Structure, viscosity and fibre drawing properties of phosphate-based glasses: effect of boron and iron oxide addition

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