Local Structure of MD Simulated Soda-Lime-Silicate Glass

MRS Proceedings ◽

10.1557/proc-455-241 ◽

1996 ◽

Vol 455 ◽

Cited By ~ 3

Author(s):

Xianglong Yuan ◽

Alastair N. Cormack

Keyword(s):

Molecular Dynamics ◽

Distribution Function ◽

Radial Distribution Function ◽

Coordination Number ◽

Silicate Glass ◽

Local Structure ◽

Soda Lime ◽

Composition Change ◽

Soda Lime Silicate Glass ◽

Cluster Phenomenon

ABSTRACTSimulation of soda-lime-silicate (sis) glass has been performed using molecular dynamics (MD). The local structure of each component is analyzed extensively in terms of total radial distribution function and coordination number and found to be insensitive to the composition change. Because of its big size, Na+/Ca2+ shows a behavior rather like O2− instead of Si4+. It is evident that the CN and local structure of Na+ with O2− are similar to those in crystalline a-Na2Si2O5. Finally, the Na+/Ca2+ cluster phenomenon is discussed.

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Water cleaning ability and local structure of iron-containing soda-lime silicate glass

Hyperfine Interactions ◽

10.1007/s10751-012-0655-y ◽

2012 ◽

Vol 218 (1-3) ◽

pp. 41-45 ◽

Cited By ~ 5

Author(s):

Shiro Kubuki ◽

Jun Iwanuma ◽

Kazuhiko Akiyama ◽

Zoltán Homonnay ◽

Ernő Kuzmann ◽

...

Keyword(s):

Silicate Glass ◽

Local Structure ◽

Soda Lime ◽

Water Cleaning ◽

Soda Lime Silicate Glass

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Structural origin of thermal shrinkage in soda-lime silicate glass below the glass transition temperature: A theoretical investigation by microsecond timescale molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/5.0056464 ◽

2021 ◽

Vol 155 (4) ◽

pp. 044501

Author(s):

Masahiro Shimizu ◽

Teppei Murota ◽

Shingo Urata ◽

Yoichi Takato ◽

Yuya Hamada ◽

...

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulations ◽

Silicate Glass ◽

Soda Lime ◽

Thermal Shrinkage ◽

Soda Lime Silicate Glass ◽

Dynamics Simulations

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Water cleaning ability and local structure of iron-containing soda-lime silicate glass

ISIAME 2012 ◽

10.1007/978-94-007-6491-0_27 ◽

2012 ◽

pp. 197-201

Author(s):

Shiro Kubuki ◽

Jun Iwanuma ◽

Kazuhiko Akiyama ◽

Zoltán Homonnay ◽

Ernő Kuzmann ◽

...

Keyword(s):

Silicate Glass ◽

Local Structure ◽

Soda Lime ◽

Water Cleaning ◽

Soda Lime Silicate Glass

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Molecular Dynamics Study the Factors Effecting the Structure of MgSiO3 Bulk

Journal of Materials Science Research ◽

10.5539/jmsr.v8n2p10 ◽

2019 ◽

Vol 8 (2) ◽

pp. 10

Author(s):

Dung Nguyen Trong ◽

Huy Nguyen Quoc

Keyword(s):

Molecular Dynamics ◽

Distribution Function ◽

Boundary Conditions ◽

Radial Distribution Function ◽

Coordination Number ◽

Periodic Boundary ◽

Periodic Boundary Conditions ◽

Angle Distribution ◽

Structural Units ◽

Dynamics Method

This paper studies the effect of atomic numbers (N), N=2000atoms, 3000atoms, 4000atoms, 5000atoms, 6000atoms at temperature (T), T=300K; N=5000atoms at T=300K, 500K, 1000K, 1500K, 2000K, 2500K, 3000K, 3500K; N=5000atoms at T=300K, 2000K with pressure (P), P=0GPa, 20GPa, 40GPa, 60GPa, 80GPa, 100GPa on the structure of MgSiO3 bulk by Molecular Dynamics method (MD) with Born-Mayer potential (BM), periodic boundary conditions. The results were analyzed through the radial distribution function (RDF), coordination number, angle distribution, size (l), energy (E). The results showed that there are the effects of factors on the structure of MgSiO3 bulk. In addition, with the atomic number (N), temperature (T), different pressures (P) at temperature T=300K, 2000K there are the appearance and disappearance of links Si-Si, Si-O, O-O, Si-Mg, O-Mg, Mg-Mg and number of structural units SiO4, SiO5, SiO6, MgO3, MgO4, MgO5, MgO6, MgO7, MgO8, MgO9 , MgO10, MgO11, MgO12

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Effects of Number of Atoms, Shell Thickness, and Temperature on the Structure of Fe Nanoparticles Amorphous by Molecular Dynamics Method

Advances in Civil Engineering ◽

10.1155/2021/9976633 ◽

2021 ◽

Vol 2021 ◽

pp. 1-12

Author(s):

Dung Nguyen Trong ◽

Van Cao Long

Keyword(s):

Molecular Dynamics ◽

Distribution Function ◽

Radial Distribution Function ◽

Coordination Number ◽

Radial Distribution ◽

Shell Thickness ◽

Structural Parameters ◽

Peak Position ◽

Glass Temperature ◽

Structural Factors

This study aims to study the effect of several structural factors, such as number of atoms (N), shell thickness (d), and temperature (T), on the structure of amorphous iron nanoparticle (amorphous nano-Fe) by using the molecular dynamics (MD) method with Sutton–Chen (SC) dip interaction and free boundary conditions. The structural parameters of amorphous nano-Fe include their size (D), energy (E), radial distribution function (RDF), coordination number (CN), and coordination number density (CNd). The results show that the glass temperature ( T g ) and the first peak position (r) of radial distribution function (RDF) have the values of T g = 900 K and r = 2.55 Å, respectively. Furthermore, the values of parameters D and E are always proportional to N−1/3 and N−1, respectively. Regarding the effect of number of atoms, shell thickness, and the temperature on the structure of amorphous nano-Fe, we found that the increase in atoms number leads to decrease in the RDF height and increase in the coordination number (CN). However, increasing temperature leads to decreasing the shell thickness of amorphous nano-Fe.

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