Evaluation of classical interatomic potentials for molecular dynamics simulations of borosilicate glasses

Lee, Kuo Hao; Yang, Yongjian; Ziebarth, Benedikt; Mannstadt, W.; Davis, Mark J.; Mauro, John C.

doi:10.1016/j.jnoncrysol.2019.119736

Cited by 20 publications

(43 citation statements)

References 36 publications

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“…Significant peaks at 1.85, 2.9, 5.3, 8.06, and 12.75 Å −1 are marked as guidelines for comparison between experimental and simulated spectra. The shapes of the structure factors are comparable with two commercial borosilicate glasses studied previously 64 . The locations of the major peaks are in good agreement between experimental and simulation results, indicating that MD generated reasonable structural models for the ISG‐A n and ISG‐A n N glasses.…”

Section: Resultssupporting

confidence: 80%

“…The shapes of the structure factors are comparable with two commercial borosilicate glasses studied previously. 64 The locations of the major peaks are in good agreement between experimental and simulation results, indicating that MD generated reasonable structural models for the ISG-An and ISG-AnN glasses. For the ISG-An series, no significant changes are observed for the first sharp differential peak (FSDP, at 1.85 Å −1 ) as Al concentration increases.…”

Section: Structure Factor S(q)supporting

confidence: 60%

“…The first neighbor O‐O distance differs depending on which structural group the O‐O is associated with. For instance, O‐O distance was previously found to be ~.38 Å for [BO 3 ], ~2.42 Å for [BO 4 ], and ~2.63 Å for [SiO 4 ] 64 . The O‐O distance in [AlO 4 ] is expected to be longer than 2.63 Å because the Al‐O distance is longer than the Si‐O distance.…”

Section: Resultsmentioning

confidence: 99%

“…Å for [BO 3 ], ~2.42 Å for [BO 4 ], and ~2.63 Å for [SiO 4 ] 64. The O-O distance in[AlO 4 ] is expected to be longer than 2.63 Å because the Al-O distance is longer than the Si-O distance.…”

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confidence: 99%

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Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part II: Structure

Reiser

Parruzot

et al. 2020

J. Am. Ceram. Soc.

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High-alumina containing high-level waste (HLW) will be vitrified at the Waste Treatment Plant at the Hanford Site. The resulting glasses, high in alumina, will have distinct composition-structure-property (C-S-P) relationships compared to previously studied HLW glasses. These C-S-P relationships determine the processability and product durability of glasses and therefore must be understood. The main purpose of this study is to understand the detailed structural changes caused by Al:Si and (Al + Na):Si substitutions in a simplified nuclear waste model glass (ISG, international simple glass) by combining experimental structural characterizations and molecular dynamics (MD) simulations. The structures of these two series of glasses were characterized by neutron total scattering and 27 Al, 23 Na, 29 Si, and 11 B solid-state nuclear magnetic resonance (NMR) spectroscopy. Additionally, MD K E Y W O R D S aluminosilicates, borosilicate glass, international simple glass, molecular dynamics, nuclear magnetic resonance, scattering F I G U R E 1 Neutron total scattering structure factor spectra obtained from (A-B) experimental data and (C-D) MD simulation for (A, C) ISG-An and (B, D) ISG-AnN glasses.

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Section: Resultssupporting

confidence: 80%

Section: Structure Factor S(q)supporting

confidence: 60%

Section: Resultsmentioning

confidence: 99%

mentioning

confidence: 99%

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Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part II: Structure

Reiser

Parruzot

et al. 2020

J. Am. Ceram. Soc.

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“…The cutoffs for calculating all different bonds are reported in Table 3, which are based on the pair distribution functions. 21 The average bond lengths of Si-O, B-O, B-Si, and B-B remain the same regardless of the large molar volume change (~2 GPa), which is consistent with previous studies on SiO 2 and B 2 O 3 glasses. 38,40 The average bond length of Si-Si has a very small change (~0.015 Å/GPa).…”

Section: F I G U R Esupporting

confidence: 91%

Atomic structure of hot compressed borosilicate glasses

et al. 2020

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Borosilicate glasses have been in widespread use for over a century; however, a detailed understanding of the structural response to densification is still lacking. In this work, two commercial borosilicate glasses, viz., SCHOTT N‐BK7® (N‐BK7) and Borofloat33® (Boro33), are hot compressed up to 2 GPa with nitrogen gas, and the structural response to this densification is explored via 11B solid‐state nuclear magnetic resonance (NMR) spectroscopy and classical molecular dynamics (MD) simulations. The molar volume (Vm) of N‐BK7 and Boro33 decreases ~5% and ~10%, respectively, as a result of hot compression at 2 GPa. The NMR results demonstrate the presence of three different types of fourfold coordinated boron species (B[4]), which are confirmed in MD simulations to be B14(0B,4Si[4]), B24(1B[3],3Si[4]), and B34(1B[4],3Si[4]) (where subscripts represent different B[4] types and brackets indicate the next nearest neighbors (NNN)). The NMR results also show that the fraction of B[4] increases by ~13% in N‐BK7 glass upon hot compression at 2 GPa via the trigonal boron to tetrahedral boron (B[3] to B[4]) conversion, while the fraction of B[4] in Boro33 glass only increases by ~2% at the same pressure, despite the fact that the Vm decrease in N‐BK7 is double that of Boro33. The MD simulations capture the experimental trends in B[4] populations, despite an underestimation of the B[4] increase of N‐BK7 (only ~6%) at 2 GPa. Moreover, the MD simulations suggest that the Vm reduction is a linear function of bond angle change and the fraction of Si‐O‐Si and B[4]‐O‐Si. The modifiers and boron coordination conversion also influence the volume densification of borosilicate glasses by increasing the difficulty of bond bending, decreasing the bond lengths, and increasing the population of B[4]‐O‐Si linkages. Finally, the B[4] to B[4] conversion, that is, B24(1B[3],3Si[4]) and B34(1B[4],3Si[4]) to B14(0B,4Si[4]), is observed in hot compressed N‐BK7 and Boro33 from NMR and qualitatively confirmed in MD.

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Borosilicate and Boroaluminosilicate Glasses

Deng

2022

Atomistic Simulations of Glasses

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Evaluation of classical interatomic potentials for molecular dynamics simulations of borosilicate glasses

Cited by 20 publications

References 36 publications

Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part II: Structure

Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part II: Structure

Atomic structure of hot compressed borosilicate glasses

Borosilicate and Boroaluminosilicate Glasses

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