Structural features of Li2O–V2O5–B2O3 glasses: Experiment and molecular dynamics simulation

Saetova, N. S.; Расковалов, А. А.; Антонов, Б. Д.; Денисова, Т. А.; Журавлев, Н. А.

doi:10.1016/j.jnoncrysol.2020.120253

Cited by 15 publications

(6 citation statements)

References 52 publications

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“…This is consistent with the results shown in Figure a from the 0V to 5V glasses, where a higher V 2 O 5 concentration results in a higher percentage of BO 4 . The increased fraction of 4-fold-coordinated boron caused by the V 2 O 5 addition was also observed in borate glasses . For the 8V glasses, available modifiers start creating NBO (as shown in Figure d) instead of converting BO 3 to BO 4 , leading to the drop in the percentage of BO 4 .…”

Section: Discussionmentioning

confidence: 67%

“…For ISG, the experimental value of 4-fold-coordinated B is 50–60%; the result of this work is consistent with the experiments and earlier MD simulations using the same potentials. In a study by Saetova et al, BO 4 was also found to increase with increasing V 2 O 5 concentration in lithium borate glasses. Figure b,c shows the CN distribution of V 5+ and V 4+ , respectively.…”

Section: Resultsmentioning

confidence: 84%

“…The increased fraction of 4-foldcoordinated boron caused by the V 2 O 5 addition was also observed in borate glasses. 37 For the 8V glasses, available modifiers start creating NBO (as shown in Figure 5d) instead of converting BO 3 to BO 4 , leading to the drop in the percentage of BO 4 . 4.3.…”

Section: Discussionmentioning

confidence: 99%

“…Boron speciation was determined from the simulation results. Figure 4a shows the percentage of 3-and 4-fold- , 37 BO 4 was also found to increase with increasing V 2 O 5 concentration in lithium borate glasses. Figure 4b,c shows the CN distribution of V 5+ and V 4+ , respectively.…”

Section: Vanadium Oxidation State Characterizationmentioning

confidence: 94%

“…In phosphate glasses, however, vanadium is generally found to be present in V 4+ and V 3+ oxidation states . Atomistic simulations such as MD ,− and Monte Carlo methods have also been used to study the structures of vanadium-containing glasses. MD study of amorphous V 2 O 5 found that the structure contained a mixture of corner-sharing VO 4 , VO 5 , and VO 6 polyhedra, with VO 5 as the dominating species .…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Discussionmentioning

confidence: 67%

Section: Resultsmentioning

confidence: 84%

Section: Discussionmentioning

confidence: 99%

Section: Vanadium Oxidation State Characterizationmentioning

confidence: 94%