Local structure of liquids Al2O3 and GeO2 under densification

Hung, P. K.; Vinh, L.T.; Nhan, Nguyen Thu; Hong, Nguyen Van; Mung, T.V.

doi:10.1016/j.jnoncrysol.2008.01.010

Cited by 11 publications

(4 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The OE potential has been used in many works for a long time and is known to reproduce the main structural and mechanical properties of GeO2, see refs. [2,6,[14][15][16][17][18]. In particular under pressure, the OE potential is known to reproduce the model with structure properties in good agreement with experiment [1][2][3]12].…”

Section: Calculation Methodssupporting

confidence: 64%

“…The degree of structural disorder increases with pressure. In [5][6][7][8][9][10][11][12][13][14][15][16] GPa pressure range, it shows the increase of Ge-O bond distance and bond disorder to maximum. In 16 -23 GPa pressure range, the Ge-O bond distance decreases significantly; increases slightly from 22,6 to 32,7GPa; decreases as pressure increase from 32,4 to 41,4 GPa and slightly increases up to 54 GPa.…”

Section: Introductionmentioning

confidence: 97%

See 1 more Smart Citation

Structure of GeO2 Glass under Compression Using Molecular Dynamics Simulation

Anh

Trang²,

Nguyet³

et al. 2021

MaP

View full text Add to dashboard Cite

We have investigated the behavior of GeO2 at the temperature of 300 K and the pressure from 0 to 100GPa by using the molecular dynamics simulation (the model with 5499 atoms). The results show that the Ge-Ge, Ge-O bond distance increase but O-O bond distance decreases when increasing the pressure. We find that the peak splitting of Ge-Ge at high pressure corresponds with the Ge-O-Ge and O-Ge-O bond angles. We also find that O-Ge-O bond angle decreases, and Ge-O-Ge bond angle increases with pressure. The core-sharing-bond is major at ambient pressure, but fractions of edge and face-sharing-bonds increase with pressure.

show abstract

Section: Calculation Methodssupporting

confidence: 64%

Section: Introductionmentioning

confidence: 97%

Structure of GeO2 Glass under Compression Using Molecular Dynamics Simulation

Anh

Trang²,

Nguyet³

et al. 2021

MaP

View full text Add to dashboard Cite

show abstract

“…Computer simulations could help in resolving these differences since they can provide a detailed picture of the structure of a system. Unfortunately, to date, all the molecular dynamics (MD) calculations involving pressurized germania have been performed with pair potentials of limited accuracy [17][18][19][20][21][22][23][24][25]. For example, for the most commonly used potential, developed by Oeffner and Elliot [26], two different parameter sets were proposed: an original one, which was fitted from an ab initio energy surface, and a so-called rescaled one, which was developed from the previous one in order to give a better reproduction of the vibrational properties.…”

Section: Introductionmentioning

confidence: 99%

High-pressure behaviour of GeO₂: a simulation study

Marrocchelli¹,

Salanne²,

Madden³

2010

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

In this work we study the high-pressure behaviour of liquid and glassy GeO(2) by means of molecular dynamics simulations. The interaction potential, which includes dipole polarization effects, was parametrized using first-principles calculations. Our simulations reproduce the most recent experimental structural data very well. The character of the pressure-induced structural transition in the glassy system has been a matter of controversy. We show that our simulations and the experimental data are consistent with a smooth transition from a tetrahedral to an octahedral network with a significant number of pentacoordinated germanium ions appearing over an extended pressure range. Finally, the study of high-pressure, liquid germania confirms that this material presents an anomalous behaviour of the diffusivity as observed in analogous systems such as silica and water. The importance of pentacoordinated germanium ions for such behaviour is stressed.

show abstract

“…In this way, there are six coordinated germanium ions [14]. The literature states that there are possible interactions with Al 2 O 3 forms in the glassy networked blocks of TO x units (where T = Al, Ge, and the index for x = 4, 5, or 6) [15]. As a consequence, oxygen vacancies are created in the glass.…”

Section: Introductionmentioning

confidence: 99%

Crystallization of GeO2–Al2O3–Bi2O3 Glass

Płońska

Plewa

2020

Crystals

View full text Add to dashboard Cite

In the presented work, two kinds of germanium oxide glass with different compositions, namely GeO2 and GeO2–Al2O3–Bi2O3, were investigated. After controlled crystallization of a glassy sample, the emission in the NIR-range was determined (1165 nm with excitation at 470 nm). To better understanding the kinetics of the glass crystallization, the activation energy was also determined by applying the Kissinger method. The obtained results show that in the case of GeO2–Al2O3–Bi2O3, activation energy value was 400 and 477 kJ/mol, which means that such values are significantly larger than for pure GeO2 (254 kJ/mol). The investigations also show that two phases crystallized in the complex glass matrix: the mullite-like phase and germanium oxide.

show abstract

Local structure of liquids Al2O3 and GeO2 under densification

Cited by 11 publications

References 31 publications

Structure of GeO2 Glass under Compression Using Molecular Dynamics Simulation

Structure of GeO2 Glass under Compression Using Molecular Dynamics Simulation

High-pressure behaviour of GeO₂: a simulation study

Crystallization of GeO2–Al2O3–Bi2O3 Glass

Contact Info

Product

Resources

About

Local structure of liquids Al2O3 and GeO2 under densification

Cited by 11 publications

References 31 publications

Structure of GeO2 Glass under Compression Using Molecular Dynamics Simulation

Structure of GeO2 Glass under Compression Using Molecular Dynamics Simulation

High-pressure behaviour of GeO2: a simulation study

Crystallization of GeO2–Al2O3–Bi2O3 Glass

Contact Info

Product

Resources

About

High-pressure behaviour of GeO₂: a simulation study