First-order grain boundary transformations in Au-doped Si: Hybrid Monte Carlo and molecular dynamics simulations verified by first-principles calculations

2019 ◽  
Vol 158 ◽  
pp. 11-15 ◽  
Author(s):  
Chongze Hu ◽  
Jian Luo
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Grain Boundary ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
First Principles Calculations ◽  
Hybrid Monte Carlo ◽  
First Order ◽  
Dynamics Simulations

Simple pair-wise interactions for hybrid Monte Carlo–molecular dynamics simulations of titania/yttria-doped iron

2013 ◽  
Vol 25 (5) ◽  
pp. 055402 ◽  
Author(s):  
Karl D Hammond ◽  
Hyon-Jee Lee Voigt ◽  
Lauren A Marus ◽  
Niklas Juslin ◽  
Brian D Wirth
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulations ◽  
Hybrid Monte Carlo ◽  
Dynamics Simulations ◽  
Simple Pair

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.

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