Molecular Dynamics Simulations of the Effect of the Composition of Calcium Alumino-Silicate Intergranular Films on Alumina Grain Growth

2006 ◽  
Vol 110 (5) ◽  
pp. 2233-2240 ◽  
Author(s):  
Shenghong Zhang ◽  
Stephen H. Garofalini
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Grain Growth ◽  
Intergranular Films ◽  
Alumino Silicate ◽  
Dynamics Simulations ◽  
Effect Of The Composition

Multiscale Simulations of Anisotropic Grain Growth Using Wavelet Based Multiresolution Analysis

2016 ◽  
Vol 83 (10) ◽  
Author(s):  
J. B. Allen
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Grain Boundary ◽  
Molecular Dynamics Simulations ◽  
Grain Growth ◽  
Multiresolution Analysis ◽  
Wavelet Transforms ◽  
Multiscale Simulation ◽  
Inherent Anisotropy ◽  
Dynamics Simulations

The present work serves to document the development and findings associated with a wavelet-based multiscale simulation analysis for anisotropic grain growth of a two-dimensional polycrystalline material. In particular, lattice-based Monte Carlo and atomically-based Molecular Dynamics simulations are used to compute the grain boundary energies over their respective spatial domains. Serial coupling is performed utilizing an orthonormal set of Haar wavelet transforms embedded within a corresponding multiresolution analysis. For the Monte Carlo approach, anisotropies in grain boundary energies, caused by differences in grain orientation (texturing), are examined using two distinct methods, while the molecular dynamics simulations, offering inherent anisotropy, are conducted assuming the interatomic Lennard Jones potential. Among other findings, under the present context, the results confirm the viability of the wavelet-based multiresolution analysis (MRA) method for use as a potential coupling agent, and provide substantiation for its use with other applications. The results further offer quantitative comparisons between isotropic and anisotropic modeling results, and demonstrate their range of applicability.

scholarly journals Elucidating the formation of Al–NBO bonds, Al–O–Al linkages and clusters in alkaline-earth aluminosilicate glasses based on molecular dynamics simulations

2019 ◽  
Vol 21 (43) ◽  
pp. 23966-23977 ◽  
Author(s):  
Sudheer Ganisetti ◽  
Anuraag Gaddam ◽  
Rajesh Kumar ◽  
Sathravada Balaji ◽  
Glenn C. Mather ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Alkaline Earth ◽  
Bond Formation ◽  
Silicate Glasses ◽  
Aluminosilicate Glasses ◽  
Science Community ◽  
Alumino Silicate ◽  
Glass Science ◽  
Dynamics Simulations

Exploring the reasons for the initiation of Al–O–Al bond formation in alkali-earth alumino silicate glasses is a key topic in the glass-science community.

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