An atomistic investigation of branching mechanism during lamellar eutectic solidification

Guo, Chao; Kang, Chenrui; Xu, Chunjie; Wang, Jincheng

doi:10.1016/j.commatsci.2021.110536

Cited by 7 publications

(3 citation statements)

References 17 publications

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“…The hybrid continuum-atomic nature of PFC models makes them particularly useful for investigating the influence of atomic-scale structures on meso-scale properties that control microstructure evolution. These properties range from interface energy anisotropy [11,12] to sub-lattice ordering in order-disorder transformations [13] and atomic structures in eutectic growth [14]. More recently, PFC models have achieved increased quantitative accuracy in reproducing realistic phase diagrams in pure materials [6,7,15] and alloys [16], dislocation properties [4], and creep behavior [17].…”

Section: Introductionmentioning

confidence: 99%

OpenPFC: an open-source framework for high performance 3D phase field crystal simulations

Pinomaa,

Aho,

Suviranta

et al. 2024

Modelling Simul. Mater. Sci. Eng.

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We present OpenPFC (https://github.com/VTT-ProperTune/OpenPFC), a state-of-the-art phase field crystal (PFC) simulation platform designed to be scalable for massive high-performance computation environments. OpenPFC can efficiently handle large-scale simulations, as demonstrated by our strong and weak scaling analyses up to an 81923 grid on 65 536 cores. These results indicate that meaningful PFC simulations can be conducted on grids of size 20483 or even 40963, provided there is a sufficient number of cores and ample disk storage available.In addition, we introduce an efficient implementation of moving boundary conditions that eliminates the need for copying field values between MPI processes or adding an advection term to the evolution equations. This scheme enhances the computational efficiency of large scale processes such as long directional solidification simulations. To showcase the robustness of OpenPFC, we apply it to simulations of rapid solidification in the regime of metal additive manufacturing using a recently developed quantitative solid-liquid-vapor PFC model, parametrized for pure tungsten (BCC) and aluminum (FCC).

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Section: Introductionmentioning

confidence: 99%

OpenPFC: an open-source framework for high performance 3D phase field crystal simulations

Pinomaa,

Aho,

Suviranta

et al. 2024

Modelling Simul. Mater. Sci. Eng.

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“…The PFC model is a simplified classical density functional theory built by Elder et al, 24,25 which allows the modeling of crystal growth processes at the atomic length scale and the diffusive time scale. [26][27][28][29][30] Recently, Guo and Moats et al 31,32 extended the PFC model to the simulation of the coarsening process of nanocrystals. By adding pinning potentials to the free energy function of the PFC model, our previous work 9 checked the influence of interaction strength on the coarsening of supported nanoparticles.…”

Section: Introductionmentioning

confidence: 99%

Atomistic investigation of coarsening kinetics of supported nanoparticles using the phase field crystal model

Gao¹,

Guo²,

Wang³

et al. 2023

CrystEngComm

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“…The PFC model is a simplified classical density functional theory; as all higher-order gradient terms in this model are omitted, the PFC model allows the modeling of material systems with atomic-scale spatial resolution, while diffusive timescales examine complex dynamical processes. The PFC model has been successfully used in the study of crystal nucleation, growth, − and Ostwald ripening with different volume fractions. , Here, we simulate the coarsening process of multiparticle systems on the (111) surface of face-centered cubic (fcc) by a modified PFC model, examine the strength of the interaction between the substrate and the nanoparticles on the coarsening kinetics, and provide dynamic imaging of the nanoparticle coarsening process at the atomic scale.…”

Section: Introductionmentioning

confidence: 99%

Coarsening Process of Nanoparticles on Substrates by the Phase-Field Crystal Model

et al. 2022

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A deep understanding of the coarsening kinetics of nanoparticles on substrates is of great fundamental and critical importance for controlling the material properties. However, in situ observation of the coarsening process at the atomic scale is still very difficult, and the influence of the substrate on coarsening kinetics remains largely unknown. In this work, by using an atomic-scale phase-field crystal model, we investigated the coarsening kinetics of nanoparticles on fcc (111) surface substrates. The results showed that the number of steps and local curvature near the particle surface increase with the pinning potential of substrates, leading to an increase in the coarsening rate. By examining the particles' atomic configurations during coarsening, we find that the particles rotate with time and the speed of rotation is influenced by the particle radius and the initial misorientations. In addition, we observe inverse coarsening behavior in the initial state of coarsening. We find that the particles with smaller radii or lower misorientations rotate faster to the stable state and then grow continuously at the expense of the surrounding particles. Our simulations in this work provide dynamic imaging of the coarsening process of nanoparticles on the substrates and show that crystalline characteristics or atomic scale nature have significant influences on the coarsening kinetics.

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An atomistic investigation of branching mechanism during lamellar eutectic solidification

Cited by 7 publications

References 17 publications

OpenPFC: an open-source framework for high performance 3D phase field crystal simulations

OpenPFC: an open-source framework for high performance 3D phase field crystal simulations

Atomistic investigation of coarsening kinetics of supported nanoparticles using the phase field crystal model

Coarsening Process of Nanoparticles on Substrates by the Phase-Field Crystal Model

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