Phase-field-crystal model of phase and microstructural stability in driven nanocrystalline systems

Ofori-Opoku, Nana; Hoyt, J. J.; Provatas, Nikolas

doi:10.1103/physreve.86.066706

Cited by 5 publications

(5 citation statements)

References 36 publications

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“…PFC and XPFC methods have been successfully used in recent years in the description of solidification, , structural-phase transitions in pure and alloy materials, , clustering, and precipitation. , These phase-field-crystal models are based purely on thermal energy input to drive reactions. Recently, Ofori-Opoku et al incorporated into an XPFC model a procedure to treat external neutron bombardment by including a ballistic energy term developed by Enrique and Bellon , and used it to study microstructural stability in irradiation-driven nanocrystalline systems …”

Section: Introductionmentioning

confidence: 99%

“…Here, we proposed a “thermodynamics-based field theoretic model” inspired by an XPFC framework (ref ) to gain mechanistic insight into mechanochemical NP synthesis. This model, for the first time, is used to describe the spatiotemporal evolution of microstructure during ball milling mechanochemistry and provides general understandings into how ballistic mechanical energy affects the milling or grinding process.…”

Section: Introductionmentioning

confidence: 99%

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Thermodynamics Model for Mechanochemical Synthesis of Gold Nanoparticles: Implications for Solvent-Free Nanoparticle Production

Yang

Moores

Friščić

et al. 2021

ACS Appl. Nano Mater.

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Mechanochemistry is becoming an established method for the sustainable, solid-phase synthesis of scores of nanomaterials and molecules, ranging from active pharmaceutical ingredients to materials for cleantech. Yet, we are still lacking a good model to rationalize experimental observations and develop a mechanistic understanding of the factors at play during mechanically assisted, solid-phase nanoparticle synthesis. We propose herein a structural-phase-field-crystal (XPFC) model with a ballistic driving force to describe such a process, with the specific example of the growth of gold nanoparticles in a twocomponent mixture. The reaction path is described in the context of the free energy landscape of the model, and dynamical simulations are performed based on phenomenological model parameters closely corresponding to the experimental conditions so as to draw conclusions on nanoparticle growth dynamics. It is shown that the ballistic term lowers the activation energy barrier of a reaction, enabling the reaction in a temperature regime compatible with experimental observations. The model also explains the mechanism of precipitated grain size reduction that is consistent with experimental observations. Our simulation results afford novel mechanistic insights into mechanosynthesis with implications for nanoparticle production and beyond.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Thermodynamics Model for Mechanochemical Synthesis of Gold Nanoparticles: Implications for Solvent-Free Nanoparticle Production

Yang

Moores

Friščić

et al. 2021

ACS Appl. Nano Mater.

Self Cite

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“…In this work, an atomic-scale numerical method called phase-field crystal (PFC) model [13] was used to study the coarsening process of nanoparticles in semi-solid regions. As a simplified classical density functional theory [14,15], PFC can describe the physical process that happened on atomic length scales and diffusional time scales [16][17][18], which has been successfully used in the study of grain growth, nucleation [19][20][21], and Ostwald ripening with low solid volume fractions [22]. Herein, the kinetics of coarsening with different solid volume fractions and initial size distributions were further studied by the PFC model.…”

mentioning

confidence: 99%

Atomic-scale investigation of coarsening kinetics by the phase-field crystal model

Guo¹,

Kang²,

Liu³

et al. 2021

EPL

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Coarsening is a common physical process that occurs in polydisperse two-phase mixture systems, which had been widely studied for decades. However, accurate prediction of the volume fraction dependence of the diffusion-controlled coarsening kinetic process is still very difficult. In this work, by using the atomic-scale phase-field crystal model, we investigated the coarsening kinetics of crystalline nanoparticles in the semi-solid region. The results showed that the details of the atomic-scale nature of particles do not affect the kinetics of coarsening for low solid volume fractions and the coarsening process of the nanoparticles is in agreement with the classical coarsening theory. While, for high solid volume fractions, our simulation results show that the coarsening rates of crystalline particles decrease with the solid volume fraction, which runs counter to the theoretical models based on mean-field theories. By checking the competitive growth process of all the particles, we found the appearance of grain rotation and volume diffusion mechanisms leads to the failure of the classical coarsening models.

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“…This is most cleanly seen in a setup of two single neighboring small crystal seeds which are misoriented relative to each other such that a grain boundary is likely to emerge and to persist. Such a setup with two seeds has never been studied in previous DFT calculations although crystal growth around a single prescribed crystalline seed is the standard starting configuration for most of the calculations [30,31] and grain boundaries have been largely generated by other setups or by PFC approaches [32][33][34][35][36][37][38][39].…”

Section: Introductionmentioning

confidence: 99%

Crystallization induced by multiple seeds: Dynamical density functional approach

2013

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Using microscopic dynamical density functional theory, we calculate the dynamical formation of polycrystals by following the crystal growth around multiple crystalline seeds imposed to an undercooled fluid. Depending on the undercooling and the size ratio as well as the relative crystal orientation of two neighboring seeds, three possibilities of the final state emerge, namely no crystallization at all, formation of a monocrystal, or two crystallites separated by a curved grain boundary. Our results, which are obtained for two-dimensional hard disk systems using a fundamental-measure density functional, shed new light on the particle-resolved structure and growth of polycrystalline material in general.

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Phase-field-crystal model of phase and microstructural stability in driven nanocrystalline systems

Cited by 5 publications

References 36 publications

Thermodynamics Model for Mechanochemical Synthesis of Gold Nanoparticles: Implications for Solvent-Free Nanoparticle Production

Thermodynamics Model for Mechanochemical Synthesis of Gold Nanoparticles: Implications for Solvent-Free Nanoparticle Production

Atomic-scale investigation of coarsening kinetics by the phase-field crystal model

Crystallization induced by multiple seeds: Dynamical density functional approach

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