Rare Earth and Transition Metal Containing Glasses

Du, Jincheng; Montorsi, Monia; Barbi, Silvia; Lu, Xiaonan

doi:10.1002/9781118939079.ch12

Cited by 5 publications

(3 citation statements)

References 263 publications

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“…In addition, classical molecular dynamics (MD) simulations can be used to study radiation effects and thermomechanical behaviors. 182 Recent advances using machine learning potentials 183 based on first principles calculations can help to alleviate the bottleneck of interatomic potential availability. However, extensive testing and validation of these new potentials will be needed.…”

Section: Future Work and Perspectivesmentioning

confidence: 99%

Synthesis and properties of anhydrous rare-earth phosphates, monazite and xenotime: a review

Chong,

Riley,

et al. 2024

RSC Adv.

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Section: Future Work and Perspectivesmentioning

confidence: 99%

Synthesis and properties of anhydrous rare-earth phosphates, monazite and xenotime: a review

Chong,

Riley,

et al. 2024

RSC Adv.

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“…Borosilicate and boroaluminosilicate glasses are of significant importance due to their wide applications in technology fields ranging from insulating and reinforcing glass fibers, thermal shock and chemical resistant glass containers, optical components, to soft tissue repair for biomedicine and media for the immobilization of radioactive nuclear waste. [1][2][3][4][5][6][7] Due to the presence of multiple glass network formers such as boron oxide, silica, and alumina along with their interactions with one or more network modifiers, this causes complex interactions among the glass formers that lead to mixed former effect and give rise to peculiar structure-property relations of these glasses. 8,9 The structures of borosilicate and boroaluminosilicate glasses have been investigated by experimental techniques such as 11 B solid-state nuclear magnetic resonance (NMR) and Raman spectroscopy, with models based on these analyses that providing insights on the structures of these glasses.…”

Section: Introductionmentioning

confidence: 99%

Effect of iron redox ratio on the structures of boroaluminosilicate glasses

Tuheen

Sun

2022

J Am Ceram Soc.

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Iron oxide is commonly found in natural or industrial glass compositions and can exist as ferrous (Fe 2+ ) or ferric (Fe 3+ ) species, with their ratios depending on glass composition, temperature, pressure and the redox reactions during the glass forming process. The iron redox ratio plays an important role on silicate glass structures and consequently various properties. This work aims to study the effect of iron oxide, and particularly the iron redox ratio, on the structures of borosilicate and boroaluminosilicate glasses using molecular dynamics simulations with newly developed iron potential parameters that are compatible with the borosilicate potentials. The results provide detailed cation coordination states of both iron species and the effect of redox ratio on boron coordination and other structural features. Particularly, competition for charge compensating modifier cations (such as Na + ) among the fourfold-coordinated cations such as B 3+ , Al 3+ , and Fe 3+ is investigated by calculating the cation-cation pair distribution functions and coordination preferential ratios. The results show that the trivalent ferric ions, with a shorter Fe-O bond distance and better defined first coordiation shell with mainly four-fold coordination, act as a glass former whereas the divalent ferrous ions mainly play the role of glass modifier. The ferrous/ferric ratio (Fe 2+ /Fe 3+ ) was found to affect the glass chemistry and hence glass properties by regulating the amount of four-coordinated boron, the fraction of non-briding oxygen and other features. The results are compared with available experimental data to gain insights of the complex structures and charge compensation schemes of the glass system.

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“…Transition-metal cations can exist in multiple oxidation states, with each oxidation state having a distribution of coordination of oxygen ions in glass materials . Vanadium, in particular, can exist in 3+, 4+, and 5+ in oxide glasses and usually take 4-, 5-, and 6-fold coordination, while the exact distribution depends on both the glass composition and details of sample preparation. , A number of characterization techniques such as optical absorption, ,,− electron spin resonance (ESR), ,, Raman spectroscopy, solid-state nuclear magnetic resonance (NMR), XPS, XANES, , and extended X-ray absorption fine structure (EXAFS) ,, have been used to characterize the oxidation states and coordination numbers of vanadium ions in amorphous and glass materials containing vanadium.…”

Section: Introductionmentioning

confidence: 99%

Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study

Deng

Saslow

et al. 2021

J. Phys. Chem. B

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Vanadium-containing glasses have aroused interest in several fields such as electrodes for energy storage, semiconducting glasses, and nuclear waste disposal. The addition of V 2 O 5 , even in small amounts, can greatly alter the physical properties and chemical durability of glasses; however, the structural role of vanadium in these multicomponent glasses and the structural origins of these property changes are still poorly understood. We present a comprehensive study that integrates advanced characterizations and atomistic simulations to understand the composition−structure− property relationships of a series of vanadium-containing aluminoborosilicate glasses. UV−vis spectroscopy, X-ray photoelectron spectroscopy, and X-ray absorption near-edge structure (XANES) have been used to investigate the complex distribution of vanadium oxidation states as a function of composition in a series of six-component aluminoborosilicate glasses. High-energy X-ray diffraction and molecular dynamics simulations were performed to extract the detailed short-and medium-range atomistic structural information such as bond distance, coordination number, bond angle, and network connectivity, based on recently developed vanadium potential parameters. It was found that vanadium mainly exists in two oxidation states: V 5+ and V 4+ , with the former being dominant (∼80% from XANES) in most compositions. V 5+ ions were found to exist in 4-, 5-, and 6-fold coordination, while V 4+ ions were mainly in 4-fold coordination. The percentage of 4-fold-coordinated boron and network connectivity initially increased with increasing V 2 O 5 up to around 5 mol % but then decreased with higher V 2 O 5 contents. The structural role of vanadium and the effect on glass structure and properties are discussed, providing insights into future studies of sophisticated structural descriptors to predict glass properties from composition and/or structure and aiding the formulation of borosilicate glasses for nuclear waste disposal and other applications.

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Rare Earth and Transition Metal Containing Glasses

Cited by 5 publications

References 263 publications

Synthesis and properties of anhydrous rare-earth phosphates, monazite and xenotime: a review

Synthesis and properties of anhydrous rare-earth phosphates, monazite and xenotime: a review

Effect of iron redox ratio on the structures of boroaluminosilicate glasses

Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study

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