The Microstructural Transformation and Dynamical Properties in Sodium-silicate: Molecular Dynamics Simulation

Molecular dynamics simulation of sodium-silicate has been carried out to investigate the microstructural transformation and diffusion mechanism. The microstructure of sodium silicate is studied by the pair radial distribution function, distribution of SiOx (x=4,5,6), OSiy (y=2,3) basic unit, bond angle distribution. The simulation results show that the structure of sodium silicate occurs the transformation from a tetrahedral structure to an octahedral structure under pressure. The additional network-modifying cation oxide breaking up this network by the generation of non-bridging O atoms and it has a slight effect on the topology of SiOx and OSiy units. Moreover, the diffusion of network- former atom in sodium-silicate melt is anomaly and diffusion coefficient for sodium atom is much larger than for oxygen or silicon atom. The simulation proves two diffusion mechanisms of the network-former atoms and modifier atoms.

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Dynamics heterogeneity and diffusion mechanism in sodium-silicate melts: Molecular dynamics simulation

Journal of Physics Conference Series ◽

10.1088/1742-6596/1506/1/012019 ◽

2020 ◽

Vol 1506 ◽

pp. 012019

Author(s):

Nguyen Thi Thanh Ha

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Sodium Silicate ◽

Diffusion Mechanism ◽

Dynamics Simulation ◽

Silicate Melts ◽

And Diffusion

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Molecular Dynamics Simulation of Al2O3-SiC Interface

Materials Science Forum ◽

10.4028/www.scientific.net/msf.697-698.192 ◽

2011 ◽

Vol 697-698 ◽

pp. 192-197 ◽

Cited By ~ 1

Author(s):

Ting Ting Zhou ◽

Chuan Zhen Huang ◽

Han Lian Liu ◽

Bin Zou ◽

Hong Tao Zhu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Interfacial Energy ◽

Diffusion Coefficients ◽

Diffusion Mechanism ◽

Dynamics Simulation ◽

Interface Model ◽

Relationship Of ◽

The Relationship ◽

And Diffusion

The interfacial energy and diffusion phenomenon of the Al2O3(012)-SiC (011) interface model are studied based on molecular dynamics. The interfacial energy increases firstly until reaches its maximum 0.459J/m2at the temperature of 1500K and then decreases. The relationship of diffusion coefficients for each kind of atoms is C>Si>O>Al. Diffusion coefficients of atoms increase at first and then decrease as the temperature goes up. This indicates the diffusion mechanism has been changed during the temperature rising process.

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Atomic diffusion behavior and diffusion mechanism in Fe–Cu bimetal casting process studied by molecular dynamics simulation and experiment

Materials Research Express ◽

10.1088/2053-1591/abb90f ◽

2020 ◽

Vol 7 (9) ◽

pp. 096519

Author(s):

Guowei Zhang ◽

Yuanyuan Kang ◽

Mingjie Wang ◽

Hong Xu ◽

Hongmin Jia

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Diffusion Mechanism ◽

Casting Process ◽

Dynamics Simulation ◽

Atomic Diffusion ◽

Diffusion Behavior ◽

Simulation And Experiment ◽

And Diffusion

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The influence of pressure on the structural transformation and diffusion mechanism in lithium-silicate melt: Molecular dynamics simulation

International Journal of Modern Physics B ◽

10.1142/s0217979220503129 ◽

2020 ◽

Vol 34 (32) ◽

pp. 2050312

Author(s):

Nguyen Thi Thanh Ha

Keyword(s):

Molecular Dynamics ◽

Structural Transformation ◽

Diffusion Mechanism ◽

Bond Distance ◽

Silicate Melt ◽

Dynamics Simulation ◽

Lithium Silicate ◽

Angle Distribution ◽

Bond Angle Distribution ◽

And Diffusion

The structural transformation and diffusion mechanism of lithium-silicate melt is carried by molecular dynamics method. In order to investigate the nature of the pressure-induced structural transformations, the pair radial distribution function (PRDF), distribution of SiO[Formula: see text], OSi[Formula: see text] and LiO[Formula: see text] coordination units, bond angle distribution (BAD) and bond distance distribution (BDD) are analyzed. The investigation reveals that there is a structural transformation in the structure of lithium-silicate. The addition of alkali oxides results in the formation of nonbridging oxygens (NBOs) by disruption of the Si–O network and it has a slight effect on the topology of SiO[Formula: see text] and OSi[Formula: see text] units. Furthermore, we show that the diffusion of network-former atom in lithium-silicate melt is anomaly and Li atoms have significantly faster diffusion rate than those of oxygen or silicon atoms. Therefore, there is an existence of two diffusion mechanisms in lithium-silicate.

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