2020
DOI: 10.1021/acsomega.0c03722
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Domain Structural Transition and Structural Heterogeneity in GeO2 Glass Under Densification

Abstract: The domain structural transition and structural heterogeneity (SH) in GeO2 glass at 300 K and pressures up to 100 GPa are studied by means of molecular dynamics (MD) simulation. The results demonstrate that the structure of GeO2 glass comprises domain D4, domain D5, or domain D6, which depends strongly on pressure, where domain Dx (x = 4, 5, or 6) is a cluster of connected GeO x units, in which all Ge atoms possess the same coordination number of x. In the range of 9–18 GPa, GeO2 glass undergoes a structural … Show more

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Cited by 3 publications
(5 citation statements)
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References 35 publications
(47 reference statements)
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“…The full [5] Ge species have been considered as a precursor for the subsequent octahedral transition [11]. The result of up to 58% [5] Ge species at 15 GPa (figure 5(d)) confirms this precursor and is in agreement with other recent AIMD [32] and classical molecular dynamics (MD) [29] simulations. The conflicting results for or against the existence of [5] Ge coordination may be due to the different sensitivity to the local structure by different experimental probes of xray/ND (e.g.…”
Section: Resultssupporting
confidence: 87%
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“…The full [5] Ge species have been considered as a precursor for the subsequent octahedral transition [11]. The result of up to 58% [5] Ge species at 15 GPa (figure 5(d)) confirms this precursor and is in agreement with other recent AIMD [32] and classical molecular dynamics (MD) [29] simulations. The conflicting results for or against the existence of [5] Ge coordination may be due to the different sensitivity to the local structure by different experimental probes of xray/ND (e.g.…”
Section: Resultssupporting
confidence: 87%
“…An intermediate state of GeO 2 glass has been identified at 6-9 GPa by XRD, Raman and density measurements [12,34]. The presence of significant amount of [5] Ge units (figures 5(b) and (d)), which coexist with other [4] Ge and [6] Ge units as the glass undergoes a transition from the tetrahedral to the octahedral state, provides a microscopic basis for the understanding of glass behavior at high pressure [11,12,29,32]. Further experimental and theoretical work on the pressureinduced coordination changes at ultrahigh pressure in GeO 2 glass will is required and will be reported elsewhere.…”
Section: Resultsmentioning
confidence: 94%
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“…We take fAl=0.34493×10 -14 m, fO= 0.58053×10 -14 m as used in ref. [5,13]. Figure 1 shows that the calculated GN(r) (at ambient pressure) is in good agreement with the experimental data [4].…”
Section: Resultssupporting
confidence: 77%
“…Therefore, in this work, we focus on studying the structural characteristics and indicating the existence of two phases with high-and low-density of Al2O3 glass. The properties of Al2O3 can be inferred from simulated models by the bond length, bond-angle, coordination number, and cluster function [13,14].…”
Section: Introduction *mentioning
confidence: 99%