Grain Growth in Large-Scale Molecular Dynamics Simulation: Linkage between Atomic Configuration and von Neumann-Mullins Relation

Okita, Shin; Shibuta, Yasushi

doi:10.2355/isijinternational.isijint-2016-408

Cited by 15 publications

(13 citation statements)

References 61 publications

(69 reference statements)

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“…As a result, in order to show precise convergence of phase-transformation in our simulation, the evolution of phase-transformation temperature, pair-wise energy, and total energy of the system are plotted in Figures 3, 4, and 5 respectively for the simulation of Aluminum with 10 grains at 600K. Due to Figures 3, 4, and 5, phase-transformation temperature, pair-wise energy, and total energy reached a plateau which shows that phase-transformation converged to its physical state, which is consistent with several findings from [26][27][28][29][30].…”

Section: Temperature Effectssupporting

confidence: 84%

Large-Scale Multiscale Modeling of Phase Transformation in Nanocrystalline Materials: Atomistic and Phase-Field Methods

Yousefi

2019

Preprint

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In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural computational modeling of engineering materials could help to optimize their mechanical properties for industrial applications (e.g. directional solidification for turbine blades). As a result, a multiscale modeling approach is developed to find a relation between manufacturing variables (e.g. temperature) and microstructural properties of crystalline materials (e.g. grain size), which could be used to develop an advanced manufacturing process for sensitive applications. The results show that atomistic modeling of grain growth could be used as a first-principle approach in order to study phase transformation's kinetics, which could capture morphology of polycrystalline materials more accurately. On the other hand, phase-field mesoscopic approach needs less computational efforts, but still it relies on semi-empirical data to capture accurate phase transformation regimes, which makes this approach suitable for rapid examining of new manufacturing conditions as well as its effects on microstructural properties of polycrystalline materials.

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Section: Temperature Effectssupporting

confidence: 84%

Large-Scale Multiscale Modeling of Phase Transformation in Nanocrystalline Materials: Atomistic and Phase-Field Methods

Yousefi

2019

Preprint

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“…Herein, we constructed a predictive model by utilizing the mean-field theory and some previous works. 27,28 The starting point of our approach was to obtain a topology-based kinetic equation consistent with the mean-field approximation (Eq. (3)).…”

Section: Discussionmentioning

confidence: 99%

“…(3)). Recently, Okita and Shibuta 28 have derived the following topological equation for the growth kinetics of three-dimensional individual grains: RdR=dt ¼ πMσ=6 ffiffiffi n p À 12=π ð Þ : In this derivation, they simplified the MacPherson-Srolovitz law, 27 which is a rigorous extension of the well-known von Neumann-Mullins law 29 to three-dimensional systems, by approximating a grain with a volume-equivalent sphere. Although their model provides a fairly simple formula, the spherical approximation could misestimate the one-dimensional measure (mean width) included in the MacPherson-Srolovitz law for polyhedral grains with small number of faces, 30 leading to an inaccurate prediction of the growth kinetics of such grains.…”

Section: Discussionmentioning

confidence: 99%

Ultra-large-scale phase-field simulation study of ideal grain growth

et al. 2017

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Grain growth, a competitive growth of crystal grains accompanied by curvature-driven boundary migration, is one of the most fundamental phenomena in the context of metallurgy and other scientific disciplines. However, the true picture of grain growth is still controversial, even for the simplest (or 'ideal') case. This problem can be addressed only by large-scale numerical simulation. Here, we analyze ideal grain growth via ultra-large-scale phase-field simulations on a supercomputer for elucidating the corresponding authentic statistical behaviors. The performed simulations are more than ten times larger in time and space than the ones previously considered as the largest; this computational scale gives a strong indication of the achievement of true steady-state growth with statistically sufficient number of grains. Moreover, we provide a comprehensive theoretical description of ideal grain growth behaviors correctly quantified by the present simulations. Our findings provide conclusive knowledge on ideal grain growth, establishing a platform for studying more realistic growth processes.

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“…In the molecular dynamics simulation, anisotropies in the grain boundary energy and the grain boundary mobility are inherently taken into account, whereas some approximations and simplifications are indispensable for the phase‐field model. Above‐mentioned advances in the molecular dynamics simulation were utilized for the investigation of grain growth kinetics, in which the grain topology was closely investigated. The previous calculation in a cell of 53.4 × 53.4 × 4.3 nm 3 with 1 037 880 atoms shown in Figure was continued until 4200 ps at 0.58 T m .…”

Section: Large‐scale Molecular Dynamics Simulation Of Solidification mentioning

confidence: 99%

Section: Large‐scale Molecular Dynamics Simulation Of Solidification mentioning

confidence: 99%

Advent of Cross‐Scale Modeling: High‐Performance Computing of Solidification and Grain Growth

Shibuta

Ohno

Takaki

2018

Advcd Theory and Sims

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The application range of computational metallurgy is rapidly expanding thanks to the recent progress in high-performance computing. In this Progress Report, state-of-the-art collections of large-scale simulations of solidification and grain growth, performed on the GPU supercomputer, are introduced. One of the notable achievements in this direction is a billion-atom molecular dynamics simulation for nucleation and solidification, which revealed the heterogeneity in homogeneous nucleation. Moreover, a series of large-scale phase-field simulations shed light on the topics at issue including competitive growth of dendrites during the directional solidification, the effect of forced and natural convections on the solidification, and so on. Based on simulation results bridging the gap between atomistic and continuum-based simulations, a new criterion of multi-scale modeling is proposed in the age to come. We are now standing at the new era of cross-scale modeling, in which the overlap between atomistic and continuum simulations creates new research concepts and fields.

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Grain Growth in Large-Scale Molecular Dynamics Simulation: Linkage between Atomic Configuration and von Neumann-Mullins Relation

Cited by 15 publications

References 61 publications

Large-Scale Multiscale Modeling of Phase Transformation in Nanocrystalline Materials: Atomistic and Phase-Field Methods

Large-Scale Multiscale Modeling of Phase Transformation in Nanocrystalline Materials: Atomistic and Phase-Field Methods

Ultra-large-scale phase-field simulation study of ideal grain growth

Advent of Cross‐Scale Modeling: High‐Performance Computing of Solidification and Grain Growth

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