Molecular dynamics simulation of structural transformation in SiO2 glass under densification

Le, Vinh V.; Nguyen, Giang Tien

doi:10.1016/j.jnoncrysol.2018.11.016

Cited by 19 publications

(9 citation statements)

References 25 publications

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“…All the values of transition probability and cross-section about the emission of the present series of materials show the highest value for glass with 0.6 mol% of NiO concentration due to the highest interionic balance and resultant force between Ni 2+ ions to Ba 2+ La 3+ and Si 4+ ions. Linear relation between D.C. Conductivity with increased inverse temperature in the present series of materials suggesting that the linear thermally exciting movement of the charge carriers for conduction[43,44]. An increase in the values of D.C. Conductivity and decrease in the values of A.E.…”

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confidence: 53%

Multifunctional Ba(10-x) Nix La30 Si60 Glassy Composites for Thermoluminescent, and Opto-electronic Use

Guntu¹

2021

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Past three decades to current literature, lanthanum silicates embedded with nickel ions are notable for different opto-electronic and semiconducting use. Current days of opto-electronics, including advanced semiconducting resources, need different assemblies of glass resources employing elastic, luminescent, and electronic characteristics. In this view, the opto-electronic resource of chemical composition Ba(10-x)NixLa30Si60 has planned for synthesis followed by mechanical, thermoluminescent, and opto-electronic characterization. The materials developed are showing glassy behavior, and which was confirmed by the structural characterization. The glass with 0.6 mol% NiO concentration exhibiting better thermal stability. Observations made on the elastic characterization of glasses suggested covalent structure. DTA results which include thermal stabilities of glasses, suggest materials are capable of high thermal stability. Molecular structure of glasses studied with the help of FT-IR spectra. Different structural units and their waves number positions are identified and analysed. Which also suggested glassy behavior. D.C. Conductivity reports suggest that the materials are electrically active, and they are showing few orders of ionic conductivity. A decrease in optical basicity with increasing NiO mol% of glasses suggests high order of covalence. Trap depth parameters (Tm, E𝛕, E𝛅, E𝛚 & ms) under thermoluminescence studies suggest glass with 0.6 mol% NiO concentration is a beneficial TL resource. Optical absorption spectra of glasses is recorded, and which helps to calculate the Racah parameters of glasses. Refractive index, emissive cross-section, optical band gap, and transition probability of nickel hosted present glasses evaluated with the help of photoluminescence characterization. This suggests glasses embedded with nickel ions are highly photonic. All the outcomes from the various characterization of glasses which include mechanical, thermoluminescent, and photo-electronic results, suggest a glass with 0.6 mol% NiO concentration is a helpful thermoelement and opto-electronic resource.

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confidence: 53%

Multifunctional Ba(10-x) Nix La30 Si60 Glassy Composites for Thermoluminescent, and Opto-electronic Use

Guntu¹

2021

Preprint

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“…[34] In this work, to avoid the possible unphysical effect at small interatomic distance, the modified BKS potential improved by Barmes et al [35] is used, which has been used many times in the previous studies and can reproduce the structural and mechanical properties of silica glass [12,13,19,21,26] and densified silica glass. [31,32] The modified BKS potential is expressed as follows:…”

Section: Model and Simulation Details 21 Potential Modelmentioning

confidence: 99%

“…[28] The composition and function of different SiO x (x = 4, 5, 6) structures are different in densified silica glass and this variation is often uneven. [29][30][31] Besides, the oxygen hexagonal close-packed (hcp) and facecentered cubic (fcc) clusters were also found in densified silica glass. [32] All these atomic structures are certain to affect the evolution and coalescence of voids.…”

Section: Introductionmentioning

confidence: 99%

Atomistic study on tensile fracture of densified silica glass and its dependence on strain rate*

Hu¹,

Shao²,

Xie³

et al. 2020

Chinese Phys. B

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Densification is a major feature of silica glass that has received widespread attention. This work investigates the fracture behavior of densified silica glass upon uniaxial tension based on atomistic simulations. It is shown that the tensile strength of the silica glass approximately experiences a parabolic reduction with the initial density, while the densified samples show a faster power growth with the increase of strain rate. Meanwhile, the fracture strain and strain energy increase significantly when the densification exceeds a certain threshold, but fracture strain tends to the same value and strain energy becomes closer for different densified samples at extreme high strain rate. Microscopic views indicate that all the cracks are formed by the aggregation of nanoscale voids. The transition from brittleness fracture to ductility fracture can be found with the increase of strain rate, as a few fracture cracks change into a network distribution of many small cracks. Strikingly, for the high densified sample, there appears an evident plastic flow before fracture, which leads to the crack number less than the normal silica glass at the high strain rate. Furthermore, the coordinated silicon analysis suggests that high strain rate tension will especially lead to the transition from 4- to 3-fold Si when the high densified sample is in plastic flow.

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“…In order to examine the porosity, the analysis of voids was performed in the network structure. The voids were calculated as following the procedure described in elsewhere . It is noted that the radius of Mg, Si and O atoms is 1.30, 1.10, and 0.73 Å, respectively.…”

Section: Computational Proceduresmentioning

confidence: 99%

“…The voids were calculated as following the procedure described in elsewhere. [30,31] It is noted that the radius of Mg, Si and O atoms is 1.30, 1.10, and 0.73 Å, respectively. We define the Si-void which contacts with Si atom and O atom and no Mg atom.…”

Section: Computational Proceduresmentioning

confidence: 99%

Molecular Dynamics Simulations of Structural and Mechanical Properties in MgSiO₃ Glass

Nguyen

Nguyen²,

Dinh

et al. 2019

Physica Status Solidi (b)

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Molecular dynamics simulations of MgSiO3 glass have been carried out to study the structural and mechanical properties under uniaxial tension. The network structure consists of SiOx and MgOy units which link to others by corner‐, edge‐, and face‐sharing bonds. The Si‐rich and Mg‐rich regions exist in MgSiO3 glass. The stress–strain curves exhibit the elastic and plastic characteristics at the various strain rates. The transformations of SiOx and MgOy units occur with increasing strain, at which the corner‐, edge‐ and face‐sharing bonds among SiOx and MgOy units change. The Si‐rich and Mg‐rich regions increase with increasing strain. Not only the Mg–O bond length is easier to stretch than the Si–O bond length but also the O–Mg–O bond angle of MgOy units is easier to vary than that of SiOx units with the strain. The porosity is analyzed via the voids. The voids gather into the clusters of voids. The radii of voids increase with increasing strain. The number of big Mg‐voids increases under the tension and these voids coalesce to form large pores. These large pores do not coalesce to cause the fractured free surfaces. The formation of shear band was observed at the strain of 0.82.

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Molecular dynamics simulation of structural transformation in SiO2 glass under densification

Cited by 19 publications

References 25 publications

Multifunctional Ba(10-x) Nix La30 Si60 Glassy Composites for Thermoluminescent, and Opto-electronic Use

Multifunctional Ba(10-x) Nix La30 Si60 Glassy Composites for Thermoluminescent, and Opto-electronic Use

Atomistic study on tensile fracture of densified silica glass and its dependence on strain rate*

Molecular Dynamics Simulations of Structural and Mechanical Properties in MgSiO₃ Glass

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Molecular dynamics simulation of structural transformation in SiO2 glass under densification

Cited by 19 publications

References 25 publications

Multifunctional Ba(10-x) Nix La30 Si60 Glassy Composites for Thermoluminescent, and Opto-electronic Use

Multifunctional Ba(10-x) Nix La30 Si60 Glassy Composites for Thermoluminescent, and Opto-electronic Use

Atomistic study on tensile fracture of densified silica glass and its dependence on strain rate*

Molecular Dynamics Simulations of Structural and Mechanical Properties in MgSiO3 Glass

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Molecular Dynamics Simulations of Structural and Mechanical Properties in MgSiO₃ Glass