Pressure-induced structural change of CaO–Al2O3–SiO2 melt: Insight from molecular dynamics simulation

Hong, Nguyen Van; Hà, Nguyễn Thị Thanh; Hung, P. K.; Iitaka, Toshiaki

doi:10.1016/j.matchemphys.2019.121839

Cited by 3 publications

(20 citation statements)

References 40 publications

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“…The aforementioned densification process around silicon species, which primarily occurs from a reduction in inter-tetrahedral angle and little to no detectable change in the interatomic distance, is supported by our study. Previous studies 12,23 investigating compression of glass melts have found changes in the O-Al-O bond angle distribution are almost exclusively associated to Al (IV) . Based on these results, we have determined that 1) Si species are far less susceptible to laser-induced structural modifications compared to Al, 2) distortion to the O-Al-O bond angle are dependent on temperature and pressure generated from pulse energies, and 3) increased Al2O3/SiO2 ratio amplifies laser modified structural distortions.…”

Section: Coordination Number Distributionmentioning

confidence: 95%

“…Forming fivecoordinated Al and triclustered oxygen is necessary for charge compensation of NBO. Most NBO are associated with SiO4 units 12 . The Ca 2+ cation tends to be close to negatively charged species like [AlO4] -, [AlO5]and [NBO] -, therefore they are most likely to be found connecting [AlOx]units or along -Si-NBO units.…”

Section: Intermediate Range Ordermentioning

confidence: 99%

“…Due to the equal concentration of CaO and Al2O3, the system has no net charge. In theory, these glasses should be void of any NBO; however, Stebbins et al 38 have demonstrated, using 17 O NMR, the presence of NBO in otherwise charge neutral CAS glasses, also revealing most NBO occur at SiO4 sites 12 . Agnello et al 13 provide a detailed analysis of the Al (V) , in which all were Q 5 (meaning no NBO bonds were present) and 2-out-of-5 were TBO, while the other three bonds are bridging oxygens (BO).…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…Calcium aluminosilicate (CAS) glasses are well studied in materials research because of their superior mechanical-and physical-properties [12][13][14][15] . While prior works have investigated the structural dependence on composition and temperature [16][17][18][19][20] , studies of pressure induced structural changes primarily focus on peraluminous (R < 1) 20 and percalcic (R > 1) glasses 12,[19][20][21][22] . Limited work probing the silica-rich space along the tectosilicate join (R = CaO/Al2O3 = 1) has been reported [13][14][15]23 , and only a handful investigate pressure induced structural changes in the silica-rich CAS along the tectosilicate join [23][24][25] .…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Laser-Induced Structural Modification in Calcium Aluminosilicate Glasses Using Molecular Dynamic Simulations

Locker

Goyal

McKenzie

et al. 2021

Preprint

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Glass structures of multicomponent oxide systems (CaO-Al2O3-SiO2) are studied using a simulated pulsed laser with molecular dynamics. The short- and intermediate-range order structures revealed a direct correlation between the transformation of Al(IV) to Al(V), regions of increased density following laser processing, inherent reduction in the average T-O-T (T = Al, Si) angle, and associated elongation of the T-O bonding distance. Variable laser pulse energies were simulated across calcium aluminosilicate glasses with high silica content (50-80%) to identify densification trends attributed to composition and laser energy. High-intensity pulsed laser effects on fictive temperature and shockwave promotion are discussed in detail for their role in glass densification. Laser-induced structural changes are found to be highly dependent on pulse energy and glass chemistry.

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Section: Coordination Number Distributionmentioning

confidence: 95%

Section: Intermediate Range Ordermentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Laser-Induced Structural Modification in Calcium Aluminosilicate Glasses Using Molecular Dynamic Simulations

Locker

Goyal

McKenzie

et al. 2021

Preprint

View full text Add to dashboard Cite

show abstract

Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations

Locker

Goyal

McKenzie

et al. 2021

Sci Rep

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Glass structures of multicomponent oxide systems (CaO–Al2O3–SiO2) are studied using a simulated pulsed laser with molecular dynamics. The short- and intermediate-range order structures revealed a direct correlation between the transformation of Al(IV) to Al(V), regions of increased density following laser processing, inherent reduction in the average T–O–T (T = Al, Si) angle, and associated elongation of the T–O bonding distance. Variable laser pulse energies were simulated across calcium aluminosilicate glasses with high silica content (50–80%) to identify densification trends attributed to composition and laser energy. High-intensity pulsed laser effects on fictive temperature and shockwave promotion are discussed in detail for their role in glass densification. Laser-induced structural changes are found to be highly dependent on pulse energy and glass chemistry.

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EFFECT OF THE CaO-MgO-Al₂O₃-SiO₂ GLASS COMPOSITION ON THE MICROSTRUCTURE AND RHEOLOGICAL PROPERTIES FROM A MOLECULAR DYNAMICS SIMULATION

Gu¹

2022

Ceramics - Silikaty

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By adjusting the ratio of SiO 2 /RO (R=Ca, Mg), this article studied the atomic structure of CaO-MgO-Al 2 O 3 -SiO 2 glassy melts by a molecular dynamics simulation. The Pair distribution function (PDF), Coordination number (CN), bridging oxygen (BO), non-bridging oxygen (NBO), and Qn were utilised to characterise the glass structure. The results indicated that the content of the bridging oxygen was decreased with the RO replacing the SiO 2 . The total content of Q4 in the tetrahedron changed significantly from 34.11 % to 18.06 %. Meanwhile, the NBO/T parameter increased from 1.298 to 1.555. In the corresponding viscosity test, the melting temperature, fitted by the MYEGA equation, also decreased with the decrease in the SiO 2 content, and the fragility value increased from 39.12 to 53.20. Finally, the fragility and NBO/T were linked to describing the relationship between the mid-range structure and the rheological property. Moreover, the analyses showed that they had a linear relationship.

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Pressure-induced structural change of CaO–Al2O3–SiO2 melt: Insight from molecular dynamics simulation

Cited by 3 publications

References 40 publications

Laser-Induced Structural Modification in Calcium Aluminosilicate Glasses Using Molecular Dynamic Simulations

Laser-Induced Structural Modification in Calcium Aluminosilicate Glasses Using Molecular Dynamic Simulations

Laser-induced structural modification in calcium aluminosilicate glasses using molecular dynamic simulations

EFFECT OF THE CaO-MgO-Al₂O₃-SiO₂ GLASS COMPOSITION ON THE MICROSTRUCTURE AND RHEOLOGICAL PROPERTIES FROM A MOLECULAR DYNAMICS SIMULATION

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