Structural organization, micro-phase separation and polyamorphism of liquid MgSiO3 under compression

San, L. T.; Hong, Nguyen Van; Iitaka, Toshiaki; Hung, P. K.

doi:10.1140/epjb/e2016-60740-4

Cited by 9 publications

(15 citation statements)

References 29 publications

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“…The results are the same as obtaining data in works [20,22]. [20]. Figure 4 shows the Si-O bond angle and Si-O bond length distribution in SiO4, SiO5 and SiO6 dependent on compression.…”

Section: Calculation Methodssupporting

confidence: 59%

“…For Mg-O pair, its PRDFs starting from position 2.0 Å, at ambient pressure, and it moves to the left, and its position is 1.88 at maximum pressure. The results are the same as obtaining data in works [20,22]. [20].…”

Section: Calculation Methodsmentioning

confidence: 86%

“…Where ( ) is the interatomic potential ; is the permittivity of free space; is the distance between atoms I and j; and are the charges of the th and th atoms, respectively. This potential has also been simulated in works [18][19][20][21].…”

Section: Calculation Methodsmentioning

confidence: 99%

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Structural Simulation of Mg2SiO4 under Compression

Nguyen¹,

Anh²

2020

MaP

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The microstructure in Mg2SiO4 glass under high compression is studied by molecular dynamic method. This work revealed the correlation between pair radial distribution functions (PRDF) of Si-Si pair and bond angle distribution (BAD) of Si-O-Si and focus on clarifying the split peak of Si-Si PRDF. Moreover, visualizing the bonds of Si-Si at different pressures show changing of Si-Si bonds with pressure. In particularly, as increasing pressure, it forms corner-sharing, edge-sharing and face-sharing bond between SiOx coordination units results in the first peak splitting of Si-Si PRDF at high pressure. The results of Si-Si’s PRDF have also been analyzed and explained in detail.

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“…The results are the same as obtaining data in works [20,22]. [20]. Figure 4 shows the Si-O bond angle and Si-O bond length distribution in SiO4, SiO5 and SiO6 dependent on compression.…”

Section: Calculation Methodssupporting

confidence: 59%

Section: Calculation Methodsmentioning

confidence: 86%

See 1 more Smart Citation

Structural Simulation of Mg2SiO4 under Compression

Nguyen¹,

Anh²

2020

MaP

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“…We used the Verlet algorithm to integrate the equation of motion, the Ewald-Hansen approximation technique applied to significantly reduce the time taken to calculate the Coulomb interaction at a distance. The Oganov potentials are used to construct Mg2SiO4 models [11,12]. Under the influence of the interaction force, the atoms will shift to the equilibrium position.…”

Section: Calculation Methodsmentioning

confidence: 99%

“…There is change of the coordination number of Si and Mg atoms and intermediate range order structure in magnesium silicate melts under compression [2]. Molecular dynamics simulation of MgSiO3 liquid [12,13] clarified structural organization, network topology as well as the degree of polymerization under compression. In this work, we clarify structure of amorphous Mg2SiO4 at 0 and 40 GPa and compared with the one of liquid Mg2SiO4.…”

Section: Introductionmentioning

confidence: 97%

Structure Analysis of Amorphous and Liquid Magnesium Silicate

Lan

Thảo²

2021

MaP

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We use the Oganov potentials and period boundary condition to perform molecular dynamics simulation of amorphous and liquid Mg2SiO4 systems under pressures 0 GPa and 40 GPa. We clarify structure of amorphous Mg2SiO4 at 0 and 40 GPa and compared with the one of Mg2SiO4 at liquid state. Especially, the origin of sub-peaks in radial distribution function of O-O, Si-Si and Mg-Mg pairs is explained clearly. The change of radial distribution functions, coordination number and the number of all types of bonds including the corner-, edge- and face-sharing bonds is also discussed in detail in this paper.

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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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Structural organization, micro-phase separation and polyamorphism of liquid MgSiO3 under compression

Cited by 9 publications

References 29 publications

Structural Simulation of Mg2SiO4 under Compression

Structural Simulation of Mg2SiO4 under Compression

Structure Analysis of Amorphous and Liquid Magnesium Silicate

Molecular Dynamics Simulations of Structural and Mechanical Properties in MgSiO₃ Glass

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Structural organization, micro-phase separation and polyamorphism of liquid MgSiO3 under compression

Cited by 9 publications

References 29 publications

Structural Simulation of Mg2SiO4 under Compression

Structural Simulation of Mg2SiO4 under Compression

Structure Analysis of Amorphous and Liquid Magnesium Silicate

Molecular Dynamics Simulations of Structural and Mechanical Properties in MgSiO3 Glass

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Product

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Molecular Dynamics Simulations of Structural and Mechanical Properties in MgSiO₃ Glass