Topological structural analysis and dynamical properties in MgSiO3 liquid under compression

Yen, Nguyen Van; Plan, Emmanuel Lance Christopher Vi Medillo; Kien, Pham Huu; Nguyen, Anh Tien; Hong, Nguyen Van; Phan, Hoc

doi:10.1140/epjb/s10051-022-00313-0

Cited by 2 publications

(2 citation statements)

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“…It can be seen that there is good agreement between the experimental and simulated G(r) RDFs for an r of up to 6 Å [ 1 ]. Using the method in [ 37 ], the calculation result for the bond angle distribution indicated that the peaks of the O-Si-O and Si-O-Si bond angle distributions are located at 109.6° and 149.0°, respectively. For Si-O-Na, the bond angle distribution is centered around 90°–125°, very close to the experiments [ 1 , 7 ].…”

Section: Resultsmentioning

confidence: 99%

The Characteristics of Structural Properties and Diffusion Pathway of Alkali in Sodium Trisilicate: Nanoarchitectonics and Molecular Dynamic Simulation

Kien,

Trang

2024

IJMS

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Based on nanoarchitectonics and molecular dynamics simulations, we investigate the structural properties and diffusion pathway of Na atoms in sodium trisilicate over a wide temperature range. The structural and dynamics properties are analyzed through the radial distribution function (RDF), the Voronoi Si- and O-polyhedrons, the cluster function fCL(r), and the sets of fastest (SFA) and slowest atoms (SSA). The results indicate that Na atoms are not placed in Si-polyhedrons and bridging oxygen (BO) polyhedrons; instead, Na atoms are mainly placed in non-bridging oxygen (NBO) polyhedrons and free oxygen (FO) polyhedrons. Here BO, NBO, and FO represent O bonded with two, one, and no Si atoms, respectively. The simulation shows that O atoms in sodium trisilicate undergo numerous transformations: NBF0 ↔ NBF1, NBF1 ↔ NBF2, and BO0 ↔ BO1, where NBF is NBO or FO. The dynamics in sodium trisilicate are mainly distributed by the hopping and cooperative motion of Na atoms. We suppose that the diffusion pathway of Na atoms is realized via hopping Na atoms alone in BO-polyhedrons and the cooperative motion of a group of Na atoms in NBO- and FO-polyhedrons.

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Section: Resultsmentioning

confidence: 99%

The Characteristics of Structural Properties and Diffusion Pathway of Alkali in Sodium Trisilicate: Nanoarchitectonics and Molecular Dynamic Simulation

Kien,

Trang

2024

IJMS

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“…In MgSiO 3 , Mg can act as both network former and network modifier [4][5][6]. Previous works state that there are structural changes in the MgO-SiO 2 system by compression [7][8][9], by the molar ratio of MgO/SiO 2 content [10] and by temperature changing [11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Study of the structure of MgSiO₃ system under compression by using ring statistics and voronoi analysis

Nguyen

Hong

2023

Phys. Scr.

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The structural change of MgSiO3 liquid under compression is still one of the most interesting challenges. In this paper, we perform the molecular dynamics simulation to study the structural change of MgSiO3 liquid from 0 to 200 GPa. Ring statistics are analyzed to clarify the intermediate-range order, to explain why the second peak of Si-Si PRDFs splits into 2 subpeaks at 200 GPa, and to show the heterogeneity of MgSiO3. Large rings which form at high pressures would capture the oxygen atoms. Oxygen atoms which have negative charge attract Mg2+ ions, creating magnesium-rich regions. Besides, the Voronoi and Qn distribution changes on the ring with pressure are clarified to give more information about the rings.

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Topological structural analysis and dynamical properties in MgSiO3 liquid under compression

Cited by 2 publications

References 34 publications

The Characteristics of Structural Properties and Diffusion Pathway of Alkali in Sodium Trisilicate: Nanoarchitectonics and Molecular Dynamic Simulation

The Characteristics of Structural Properties and Diffusion Pathway of Alkali in Sodium Trisilicate: Nanoarchitectonics and Molecular Dynamic Simulation

Study of the structure of MgSiO₃ system under compression by using ring statistics and voronoi analysis

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Topological structural analysis and dynamical properties in MgSiO3 liquid under compression

Cited by 2 publications

References 34 publications

The Characteristics of Structural Properties and Diffusion Pathway of Alkali in Sodium Trisilicate: Nanoarchitectonics and Molecular Dynamic Simulation

The Characteristics of Structural Properties and Diffusion Pathway of Alkali in Sodium Trisilicate: Nanoarchitectonics and Molecular Dynamic Simulation

Study of the structure of MgSiO3 system under compression by using ring statistics and voronoi analysis

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Study of the structure of MgSiO₃ system under compression by using ring statistics and voronoi analysis