Oleg Shchyglo’s research while affiliated with Ruhr University Bochum and other places

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Publications (76)


Figure 1. (a) Liquidus projection of the Al-Fe-Si ternary system and (b) Al-Mn-Si ternary system [28].
Figure 3. The isopleth phase diagrams (a-c) show the nucleation and growth of FCC-A1, Al 13 Fe 4 , and fi-AlMnSi from the undercooled liquid. The X-axis represents the chemical composition of (a) Fe, (b) Mn, and (c) Si with respect to temperature.
Figure 4. FCC-A1, Al 13 Fe 4 and beta-AlMnSi with liquid in alloy Al-Fe-Mn-Si system while Mn and Si elements are on the triangle sides in the rich corner aluminum.
Figure 5. (a) Nucleation of Al 13 Fe 4 at t 0 = 0.0195 s, (b) growth of this precipitate at t 1 = 0.031 s, (c) completion of the precipitate at t 2 = 0.052 s.
Figure 6. (a) Nucleation of FCC-A1 at t 0 = 0.0255 s, (b) growth of this phase at t 1 = 0.031 s, and (c) completion of the solid phase at t 2 = 0.052 s.

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Phase Field Simulation of Al-Fe-Mn-Si Quaternary Eutectic Solidification
  • Article
  • Full-text available

January 2025

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86 Reads

Metals

Kimiya NouraniNiaki

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This study investigates the eutectic equilibrium phases in a multicomponent system through 3-D multi-phase-field simulations. Emphasizing the directional solidification process, the work examines the growth dynamics of intermetallic phase Al13Fe4, a lamellar structure (FCC-A1), and a quaternary phase beta-AlMnSi from the liquid that is solidified at a specific temperature. The eutectic transformation, described by the four phase reaction L→Al13Fe4+FCC-A1+beta-AlMnSi, is analyzed to develop a microstructure selection map. This map correlates stable growth modes with initial system composition and lamellar spacing. The results provide detailed insights into the segregation behaviour of alloying elements and their influence on transformation kinetics, enhancing the understanding of eutectic microstructure evolution in complex alloy systems.

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Advancing Digital Transformation in Material Science: The Role of Workflows Within the MaterialDigital Initiative

January 2025

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125 Reads

The MaterialDigital initiative represents a major driver toward the digitalization of material science. Next to providing a prototypical infrastructure required for building a shared data space and working on semantic interoperability of data, a core focus area of the Platform MaterialDigital (PMD) is the utilization of workflows to encapsulate data processing and simulation steps in accordance with findable, accessible, interoperable, and reusable principles. In collaboration with the funded projects of the initiative, the workflow working group strives to establish shared standards, enhancing the interoperability and reusability of scientific data processing steps. Central to this effort is the Workflow Store, a pivotal tool for disseminating workflows with the community, facilitating the exchange and replication of scientific methodologies. This article discusses the inherent challenges of adapting workflow concepts, providing the perspective on developing and using workflows in the respective domain of the various funded projects. Additionally, it introduces the Workflow Store's role within the initiative and outlines a future roadmap for the PMD workflow group, aiming to further refine and expand the role of scientific workflows as a means to advance digital transformation and foster collaborative research within material science.



Automated Workflow for Phase‐Field Simulations: Unveiling the Impact of Heat‐Treatment Parameters on Bainitic Microstructure in Steel

September 2024

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168 Reads

Bainitic steels are extensively utilized across various sectors, such as the automotive and railway industries, owing to their impressive mechanical properties, including strength, hardness, and fatigue resistance. However, the pursuit of achieving the desired optimal mechanical properties presents considerable challenges due to the intricate bainitic microstructures consisting of multiple phases. To tackle these challenges, an automated workflow is used for extracting 2D and 3D microstructural features. The proposed method allows for a detailed examination of the correlations between microstructure characteristics and the processing parameters, specifically the holding temperature during transformation. In these findings, it is revealed that as the holding temperature decreases, there is a notable reduction in microstructural element size and carbon partitioning. Some of the observations are microstructural features such as area, perimeter, and thickness of the bainitic ferrite grains under two different holding temperatures. Phase‐field simulations results show that the microstructures at lower holding temperatures have finer grains. The distributions of grain areas and perimeters are uniform, with smaller grains dominating at low and high isothermal holding temperatures. While the grain thickness measurements from simulations and experiments at high temperature are qualitatively aligned, data from low temperatures show discrepancies.


Highly complex materials processes as understood by phase-field simulations: Additive manufacturing, bainitic transformation in steel and high-temperature creep of superalloys

April 2024

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98 Reads

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3 Citations

MRS Bulletin

Recent breakthroughs resolving open questions in materials science by phase-field simulations are reported. They relate to solidification structure formation in additive manufacturing, carbon redistribution during bainitic transformation, and the onset of damage during high-temperature creep of superalloys. The first example deals with the balance between epitaxial growth and nucleation in solidification. The second relates to the controversy regarding diffusion control and dominance of massive transformation in bainite transformation. The third relates to directional coarsening (rafting) in superalloys as a diffusion-controlled phase transformation: loss of coherency of precipitates marks the onset of damage associated with rotation of the crystal lattice and topological inversion. Technical details of the phase-field method are reviewed as necessary, and limitations of the approach are discussed. Graphical abstract


Phase-field simulation framework for modeling martensite and bainite formation in steel

April 2024

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61 Reads

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4 Citations

Computational Materials Science

In this study, we present a combination of phase evolution, chemical diffusion, temperature evolution, and finite strain elasto-plasticity to simulate the martensitic and bainitic transformation using the phase-field software library OpenPhase (OpenPhase, 2023). It is demonstrated how the carbon concentration significantly influences the martensite start temperature and the resulting microstructure. Furthermore, the kinetics of the transformation is strongly influenced by plasticity. For bainitic transformation, it is demonstrated how the holding temperature significantly influences carbon partitioning and the resulting microstructure: higher holding temperatures allow increased carbon diffusion and partitioning, stabilizing retained austenite, which is in good agreement with experimental observations. The present study offers new insights into the microstructure formation mechanisms during martensitic and bainitic transformations in low-carbon steel and offers a consistent modeling approach to model complex phase transformation scenarios in steel and other construction materials.


Efficient finite strain elasticity solver for phase-field simulation

March 2024

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83 Reads

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3 Citations

npj Computational Materials

We present an effective mechanical equilibrium solution algorithm suitable for finite strain consideration within the phase-field method. The proposed algorithm utilizes a Fourier space solution in its core. The performance of the proposed algorithm is demonstrated using the St. Venant–Kirchhoff hyperelastic model, but the algorithm is also applicable to other hyperelastic models. The use of the fast Fourier transformation routines and fast convergence within several iterations for most common simulation scenarios makes the proposed algorithm suitable for phase-field simulations of rapidly evolving microstructures. Additionally, the proposed algorithm allows using different strain measures depending on the requirements of the underlying problem. The algorithm is implemented in the OpenPhase phase-field simulation library. A set of example simulations ranging from simple geometries to complex microstructures is presented. The effect of different externally applied mechanical boundary conditions and internal forces is also demonstrated. The proposed algorithm can be considered a straightforward update to already existing small strain solvers based on Fourier space solutions.


Multi-phase-field approach to fracture demonstrating the role of solid-solid interface energy on crack propagation

February 2024

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215 Reads

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3 Citations

International Journal of Fracture

A multi-phase-field approach for crack propagation considering the contribution of the interface energy is presented. The interface energy is either the grain boundary energy or the energy between a pair of solid phases and is directly incorporated into to the Ginzburg–Landau equation for fracture. The finite difference method is utilized to solve the crack phase-field evolution equation and fast Fourier method is used to solve the mechanical equilibrium equation in three dimensions for a polycrystalline material. The importance of the interface (grain boundary) energy is analyzed numerically for various model problems. The results show how the interface energy variations change the crack trajectory between the intergranular and transgranular fracture.



Solidification of the Ni-based superalloy CMSX-4 simulated with full complexity in 3-dimensions

October 2023

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142 Reads

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8 Citations

Progress in Additive Manufacturing

In this work, we present phase-field (PF) simulations directly coupled to thermodynamic and kinetic databases in three dimensions. The direct coupling allows consideration of the full alloy complexity of the CMSX-4 superalloy over a large range of temperatures. The simulation conditions are chosen for additive manufacturing utilizing Electron Beam Melting (EBM). Transformation of interdendritic liquid into eutectic γ′γ\gamma ' is considered. The simulation results confirm the unique segregation behavior of all the alloying elements. It is demonstrated that the treatment of the full complexity of alloy composition is superior to all approximations with quasi-binary or -ternary approximation and justifies the significantly increased computational effort. Our results demonstrate that multi-component simulations must become a standard for phase-field applications to real material systems.


Citations (46)


... [12]. Among the many applications of chemo-mechanical phase-field models recent research include the modeling of various phase transformations in steels (see [13,14] for a review), including the growth of Widmanstätten ferrite [15,16], pearlite [17], martensite [18,19], and bainite [20,21] to name just a few, phase transformations in superalloys [22][23][24], and the modeling of battery materials [25,26]. In these models, different assumptions are made concerning the mechanical and chemical fields in the diffuse interface. ...

Reference:

Chemo-mechanical benchmark for phase-field approaches
Phase-field simulation framework for modeling martensite and bainite formation in steel

Computational Materials Science

... The 'driving force' to move the interface is replaced by a term that is related to the transformation velocity in a diffusion controlled transformation. This is somehow related to what we are investigating here: we use PF as a front propagation method, where PF is seen as a solitonic wavefront (see also [13]). ...

Highly complex materials processes as understood by phase-field simulations: Additive manufacturing, bainitic transformation in steel and high-temperature creep of superalloys

MRS Bulletin

... For the phase-field modeling involving solid mechanics, several homogenization methods have been proposed to interpolate the mechanical fields at the diffuse interface. The most commonly used methods are the Voigt/Taylor (VT) model [64,65], the Reuss/Sachs (RS) model [66,67] and the Khachaturyan (KH) model [68,69]. The VT and RS models respectively assume identical strains and stresses across the diffuse interface, while the KH model can be considered as a combination of the VT and RS models [70]. ...

Efficient finite strain elasticity solver for phase-field simulation

npj Computational Materials

... The branching could accordingly be interpreted as a smaller-scale phenomenon, more relevant for harder materials than the biological tissues primarily intended in Perchikov et al. (2023) and similar studies. The study in Jafarzadeh et al. (2024) investigates Content courtesy of Springer Nature, terms of use apply. Rights reserved. ...

Multi-phase-field approach to fracture demonstrating the role of solid-solid interface energy on crack propagation

International Journal of Fracture

... Furthermore, thermodynamic information is obtained from the COST-507 database using the CALPHAD method, implemented in Thermo-Calc software version 2021b. This approach enables the calculation of phase diagrams by deriving the formula for singlephase Gibbs energy, considering pressure, temperature, and composition as variables in the equations [41]. The phase field model extends the CALPHAD approach and is employed to investigate the thermodynamic and kinetic properties of materials [42][43][44]. ...

Solidification of the Ni-based superalloy CMSX-4 simulated with full complexity in 3-dimensions

Progress in Additive Manufacturing

... In the PF software OpenPhase, the PF equation (5) is solved using an explicit finite difference scheme on a regular Cartesian grid with grid spacing ∆x; for further implementation details see [34,35]. In this work we solve the stabilized equation (6) using the same grid discretization. ...

Dendrite Operating State in Directional Solidification of AlCu Binary System: Numerical Benchmark Test with the OpenPhase Software

... In fact, even in the broader context of standard phase-field modeling, the related aspects are seldom explored, see [27]. At the same time, special attention has been given to the proper averaging of the material properties and to the calculation of the mechanical fields within the diffuse interfaces [28][29][30][31][32]. ...

Modeling martensitic transformation in shape memory alloys using multi-phase-field elasticity models based on partial rank-one energy relaxation on pairwise interfaces

... Nucleation was modeled based on AL Greer's approach [49,50], which relates the formation of nuclei to the local driving force exceeding the nucleation barrier. Depending on the nucleation density set for the nucleating phase, the model initially plants the nucleation seeds of the phase in the matrix phase. ...

Phase-Field Study of the History-Effect of Remelted Microstructures on Nucleation During Additive Manufacturing of Ni-Based Superalloys

Metallurgical and Materials Transactions A

... [12]. Among the many applications of chemo-mechanical phase-field models recent research include the modeling of various phase transformations in steels (see [13,14] for a review), including the growth of Widmanstätten ferrite [15,16], pearlite [17], martensite [18,19], and bainite [20,21] to name just a few, phase transformations in superalloys [22][23][24], and the modeling of battery materials [25,26]. In these models, different assumptions are made concerning the mechanical and chemical fields in the diffuse interface. ...

Coherency loss marking the onset of degradation in high temperature creep of superalloys: Phase-field simulation coupled to strain gradient crystal plasticity
  • Citing Article
  • March 2023

Computational Materials Science

... Quite often, LOM is used together with other methods (see, e.g., Refs. [7][8][9][10]) to acquire more complete information about the system studied. Sometimes, its capabilities complicate the task at hand [11,12]. ...

Efficient reconstruction of prior austenite grains in steel from etched light optical micrographs using deep learning and annotations from correlative microscopy

Frontiers in Materials