Polyamorphism and origin of spatially heterogeneous dynamics in network-forming liquids under compression: Insight from visualization of molecular dynamics data

Hong, Nguyen Van; Lan, Mai Thi; Nhan, Nguyen Thu; Hung, P. K.

doi:10.1063/1.4807134

Cited by 16 publications

(7 citation statements)

References 32 publications

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“…of SiO x -phases (SiO x -domain) in 3D space is shown in Figure 2. The phase separation and forming the regions with different structures (polyamorphism) also has been referred in previous works [34,35,50]. However, the previous works have not calculated the size distribution of clusters (phase regions).…”

Section: Resultsmentioning

confidence: 98%

“…Liquid-liquid phase transition, which results in the regions with different densities in liquid system as temperature or pressure are varied. Namely, the phase transition from low density (LD) to high-density (HD) form has also been shown by experiments and molecular dynamics simulation [5,[34][35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50] for H 2 O, Si, SiO 2 , Al 2 O 3 -Y 2 O 3 , . .…”

Section: Introductionmentioning

confidence: 84%

“…For amorphous silica, the polyamorphism also was shown by both experiments [42,43] and by computer simulations [44,50]. The polyamorphism as well as LD-HD transition has been study for a long time, however the relation between structural characteristics and densities of LD/HD phases are still an open question.…”

Section: Introductionmentioning

confidence: 92%

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The structural transition under densification and the relationship between structure and density of silica glass

et al. 2019

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The structure of silica glass (SiO2) at different densities and at temperatures of 500 K is investigated by molecular dynamics simulation. Results reveal that at density of 3.317 g/cm 3 , the structure of silica glass mainly comprises two phases: SiO4-and SiO5-phases. With the increase of density, the structure tends to transform from SiO4-phase into SiO6-phase. At density of 3.582 g/cm 3 , the structure comprises three phases: SiO4-, SiO5-, and SiO6-phases, however, the SiO5-phase is dominant. At higher density (3.994 g/cm 3 ), the structure mainly consists of two main phases: SiO5-and SiO6-phases. In the SiO4phase, the SiO4 units mainly link to each other via corner-sharing bonds. In the SiO5-phase, the SiO5 units link to each other via both corner-and edge-sharing bonds. For SiO6-phase, the SiO6 units can link to each other via corner-, edge-, and face-sharing bonds. The SiO4-, SiO5-, and SiO6-phases form SiO4-SiO5-and SiO6-grains respectively and they are not distributed uniformly in model. This results in the polymorphism in the silica glass at high density.

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Section: Resultsmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 84%

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The structural transition under densification and the relationship between structure and density of silica glass

et al. 2019

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“…The regions between the magenta arrows mark HS+RS phase coexistence and the region between the brown arrows marks the RS+TS phase. As is already known, the existence of several high- and low-density ground states is a characteristic property of network-forming liquids. , …”

Section: Determination Of the Phase Diagrammentioning

confidence: 95%

Glass-Like Slow Dynamics in a Colloidal Solid with Multiple Ground States

2015

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We study the phase-ordering dynamics of a 2D model colloidal solid using molecular dynamics simulations. The colloid particles interact with each other with a Hamaker potential modified by the presence of equatorial "patches" of attractive and repulsive regions. The total interaction potential between two such colloids is, therefore, strongly directional and has a 3-fold symmetry. Working in the canonical ensemble, we determine the phase diagram in the density-temperature plane. We obtain three distinct crystalline ground states, viz., a low density honeycomb solid, a rectangular solid at intermediate density, and finally a high-density triangular structure. We show that when cooled rapidly from the liquid phase along iso-chores, the system undergoes a transition to a "strong glass", while slow cooling gives rise to crystalline phases. We claim that geometrical frustration arising from the presence of many competing crystalline ground states causes glassy ordering and dynamics in this solid. Our results may be easily confirmed by suitable experiments on patchy colloids.

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“…The voids created a very large hole with a volume five times bigger than that of the aluminum atom. Other simulations [24,25] showed that the phase regions of liquid Al2O3 strongly depend on compression. The mobility of atoms in different phases is different; the AlO6-phase forms immobile regions.…”

Section: Introductionmentioning

confidence: 96%

Characterization of Structural Transition and Heterogeneity under Compression for Liquid Al2O3 Using Molecular Dynamics Simulation

Kien¹,

Nhu²,

Trang³

2022

HighTech. Innov. J.

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We have performed a simulation of the structural transition and Structural Heterogeneity (SH) in liquid Al2O3 at 3500 K, in the range of 0–100 GPa. The results confirmed that the network structure of liquid alumina is built mainly from AlOx (x = 3, 4, 5, 6, 7) units, which are related to each other through the common oxygen atoms. The existence of separate AlO3-, AlO4-, AlO5-, AlO6- and AlO7- phases, where SH of the network structure can be sufficiently determined, besides, the existence of separate phases is clarified for SH in the liquid of Al2O3. In particular, at a pressure below 10 and beyond 20 GPa, AlOx units are uniformly distributed in the space and non-uniformly distributed in the range 10-20 GPa. Our study is expected to contribute to a simple way to determine the structural heterogeneity and diffusion coefficients of oxide systems. Doi: 10.28991/HIJ-2022-03-02-08 Full Text: PDF

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Polyamorphism and origin of spatially heterogeneous dynamics in network-forming liquids under compression: Insight from visualization of molecular dynamics data

Cited by 16 publications

References 32 publications

The structural transition under densification and the relationship between structure and density of silica glass

The structural transition under densification and the relationship between structure and density of silica glass

Glass-Like Slow Dynamics in a Colloidal Solid with Multiple Ground States

Characterization of Structural Transition and Heterogeneity under Compression for Liquid Al2O3 Using Molecular Dynamics Simulation

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