Concepts of modeling surface energy anisotropy in phase-field approaches

Tschukin, Oleg; Silberzahn, Alexander; Selzer, Michael; Amos, P.G. Kubendran; Schneider, Daniel; Nestler, Britta

doi:10.1186/s40517-017-0077-9

Cited by 24 publications

(19 citation statements)

References 43 publications

(76 reference statements)

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“…Furthermore, a empts are being made to distinguish the la ice-occupancy of the alloying elements in the current phaseeld approach. In subsequent works, quantitative conditions will additionally be incorporated by relaxing the simpli cations pertaining to the equal interfacial energy-densities and anisotropic conditions [43,44,45].…”

Section: Discussionmentioning

confidence: 99%

The non-steady-state growth of divergent pearlite in Fe–C–Mn steels: a phase-field investigation

et al. 2020

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e eutectoid decomposition of austenite is generally analysed as a steady-state transformation. Although such a time-invariant framework is appropriate for binary systems, in ternary Fe-C-Mn alloys, particularly in the three-phase regime, a characteristic non-stationary equilibrium condition results in the formation of a unique microstructure, called 'divergent pearlite' .In the present work, the isothermal growth of the divergent pearlite, under di erent transformation temperatures; 605°C, 625°C and 650°C, is investigated by adopting a phase-eld approach which establishes local-equilibrium (LE) condition across the interface. ough most theoretical approaches intend to setup such condition, the current numerical technique elegantly recovers the non-stationary partitioning equilibrium (P-LE). e thermodynamical framework, which dictates this unique equilibrium condition, is introduced by incorporating the CALPHAD-based data. In addition to rendering the microstructure which is consistent with the observed divergentpearlite, the factors governing the characteristic kinetics and phase distributions are analysed. In complete agreement with the existing studies, it is recognised that the non steady-state growth is induced by a proportional decrease in the matrix carbon-content, which reduces the transformation kinetics, by in uencing the Mn partitioning driving-force. e characteristic proportionality which exists between these governing factors is unraveled in the current investigation. Moreover, it is also identi ed that the transition from the non steady-state evolution in three-phase regime to predominantly steady state in two-phase regime, is continuous. In other words, at 1 higher undercooling, a resolvable segment of time-invariant growth is observed in the initial stages, which is subsequently followed by the divergent evolution.

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Section: Discussionmentioning

confidence: 99%

The non-steady-state growth of divergent pearlite in Fe–C–Mn steels: a phase-field investigation

et al. 2020

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“…These models do not capture the impact of various kinetically limiting factors, such as, reaction rate, surface diffusion, and reactant diffusion, on the overall particle morphology. 19,20 In this paper, we go beyond the DFT methods and develop a multiscale approach linking DFT calculations with phase-field based mesoscale methods to capture the kinetic limitations during particle growth. Further, the model is complemented using targeted synthesis under different conditions and visualization of particle growth at various length scales (as shown in Figure 1).…”

Section: ■ Introductionmentioning

confidence: 99%

Predicting Morphological Evolution during Coprecipitation of MnCO₃ Battery Cathode Precursors Using Multiscale Simulations Aided by Targeted Synthesis

et al. 2020

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The performance of lithium-ion batteries is intimately linked to both the structure and the morphology of the cathode material, which in turn is critically linked to the synthesis conditions. However, few studies focus on understanding synthesis, especially during the coprecipitation of metal oxide precursors, a process that largely determines the final morphology of the material. In this paper, we go beyond the typical equilibrium particle shape analysis conducted in the literature and incorporate kinetic aspects of morphology evolution. We perform these studies using controlled synthesis on a well-defined metal salt system (MnCO3) combined with multiscale simulations and high-resolution microscopy. Results show that with increasing metal concentration, the particles transition from rhombohedral to cubic to spherical shapes. Computational analysis using density functional theory (DFT) reveals that rhombohedral shaped particles evolve under equilibrium conditions. Phase field techniques indicate that at higher metal concentrations, fast growth kinetics of the precipitates result in the transition to cubic and, subsequently, spherical shapes, accompanied by a decrease in particle size. This study, while limited to the one metal salt system, provides an approach to shed light on the synthesis process of mixed transition metal salts, gradient materials, and other cathode materials of interest to the battery community.

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“…Huang et al (2017) introduced a novel method for non-isothermal multiphase multi-component flow simulation with phase change phenomena which allows for the analysis for different types of geothermal reservoir types with a consistent approach. For the analysis of fractured geothermal reservoirs various methods have been successfully applied such as lowerdimensional interface elements for finite element schemes (Watanabe et al 2012) and the phase-field method (Tschukin et al 2017). The latter allows also for a flexible simulation of the evolution of discontinuities in fractured geothermal systems.…”

Section: Methodological Aspects Process Models and Geothermal Data Amentioning

confidence: 99%

Progress and perspectives of geothermal energy studies in China: from shallow to deep systems

et al. 2018

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Concepts of modeling surface energy anisotropy in phase-field approaches

Cited by 24 publications

References 43 publications

The non-steady-state growth of divergent pearlite in Fe–C–Mn steels: a phase-field investigation

The non-steady-state growth of divergent pearlite in Fe–C–Mn steels: a phase-field investigation

Predicting Morphological Evolution during Coprecipitation of MnCO₃ Battery Cathode Precursors Using Multiscale Simulations Aided by Targeted Synthesis

Progress and perspectives of geothermal energy studies in China: from shallow to deep systems

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Concepts of modeling surface energy anisotropy in phase-field approaches

Cited by 24 publications

References 43 publications

The non-steady-state growth of divergent pearlite in Fe–C–Mn steels: a phase-field investigation

The non-steady-state growth of divergent pearlite in Fe–C–Mn steels: a phase-field investigation

Predicting Morphological Evolution during Coprecipitation of MnCO3 Battery Cathode Precursors Using Multiscale Simulations Aided by Targeted Synthesis

Progress and perspectives of geothermal energy studies in China: from shallow to deep systems

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Predicting Morphological Evolution during Coprecipitation of MnCO₃ Battery Cathode Precursors Using Multiscale Simulations Aided by Targeted Synthesis