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Modeling and Simulation of Solid State Phenomena in Metals and Alloys

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".

Deadline for manuscript submissions: closed (20 July 2024) | Viewed by 8713

Special Issue Editor

Prof. Dr. Marc Bernacki

E-Mail Website
Guest Editor
CEMEF - MINES ParisTech, 06904 Sophia Antipolis, France
Interests: multiscale modeling; numerical methods; numerical metallurgy
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Collesgues,

The mechanical and functional properties of metals are strongly related to their microstructures, which are, themselves, inherited from thermal and mechanical processing. Thus, the precise numerical modeling of metallic materials is an important topic, largely due to the interest in using predictive simulations of material behavior to facilitate the development of new materials, as well as the academic interest in such strategies to improve our understanding of metallurgical phenomena. In recent decades, several discretization/resolution-based numerical methods have been developed to model solid-state phenomena that occur during thermomechanical treatments of metallic materials under the concepts of computational metallurgy, digital materials, digital shadows and digital twins. Metallurgical mechanisms include: recrystallization, grain growth, recovery, ductile damage, fracture, martensitic transformations, solid/solid diffusive phase transformations and, more globally surface and volume diffusion mechanisms; the latter lead to precipitation, precipitate coalescence, spheroidization, Ostwald ripening, powder consolidation and densification in powder metallurgy. This Special Issue is dedicated to the illustration of recent works in this discipline.

Prof. Dr. Marc Bernacki
Guest Editor

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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • modeling
  • metallic materials
  • solid-state phenomena
  • digital materials
  • computational metallurgy

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Published Papers (7 papers)

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Research

17 pages, 13033 KiB  
Article
Study on Compressibility According to Mixing Ratio and Milling Time of Fe-6.5wt.%Si
by Jaemin Kim and Seonbong Lee
Materials 2024, 17(8), 1723; https://doi.org/10.3390/ma17081723 - 9 Apr 2024
Cited by 2 | Viewed by 682
Abstract
Recently, researchers have focused on improving motor performance and efficiency. To manufacture motors with performance and efficiency higher than those of motors manufactured through the additive process, compressibility verification through the parameter control of soft magnetic composites (SMCs) is essential. To this end, [...] Read more.
Recently, researchers have focused on improving motor performance and efficiency. To manufacture motors with performance and efficiency higher than those of motors manufactured through the additive process, compressibility verification through the parameter control of soft magnetic composites (SMCs) is essential. To this end, this study aims to select suitable powders for manufacturing high-performance, high-efficiency motors by exploring powder mixing ratios and milling times. Through physical property tests, the optimal mixing ratio is predicted using the Multi-Particle Finite Element Method (MPFEM) and powder compression molding analysis, and compressibility is predicted in view of the influence of a change in particle size as a function of the powder mixing ratio and milling time. In addition, based on the result of a comparative analysis of density through experiments and an analysis of internal defects through SEM, a 50:50 mixing ratio of hybrid atomizing and gas atomizing powders milled for 3 h provided the best compressibility. Therefore, the use of SMC cores fabricated using powder compression molding is expected to improve motor performance and efficiency. Full article
(This article belongs to the Special Issue Modeling and Simulation of Solid State Phenomena in Metals and Alloys)
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18 pages, 7618 KiB  
Article
Effect of Aspect Ratio of Ferroelectric Nanofilms on Polarization Vortex Stability under Uniaxial Tension or Compression
by Wenkai Jiang, Sen Wang, Xinhua Yang and Junsheng Yang
Materials 2023, 16(24), 7699; https://doi.org/10.3390/ma16247699 - 18 Dec 2023
Viewed by 956
Abstract
Mastering the variations in the stability of a polarization vortex is fundamental for the development of ferroelectric devices based on polarization vortex domain structures. Some phase field simulations were conducted on PbTiO3 nanofilms with an initial polarization vortex under uniaxial tension or [...] Read more.
Mastering the variations in the stability of a polarization vortex is fundamental for the development of ferroelectric devices based on polarization vortex domain structures. Some phase field simulations were conducted on PbTiO3 nanofilms with an initial polarization vortex under uniaxial tension or compression to investigate the conditions of vortex instability and the effects of aspect ratio of nanofilms and temperature on them. The instability of a polarization vortex is strongly dependent on aspect ratio and temperature. The critical compressive stress increases with decreasing aspect ratio under the action of compressive stress. However, the critical tensile stress first decreases and then increases with decreasing aspect ratio, then continues to decrease. There are two inflection points in the curve. In addition, an elevated temperature makes both the critical tensile and compressive stresses decline, and will also cause the aspect ratio corresponding to the inflection point to decrease. These are very important for the design of promising nano-ferroelectric devices based on polarization vortices to improve their performance while maintaining storage density. Full article
(This article belongs to the Special Issue Modeling and Simulation of Solid State Phenomena in Metals and Alloys)
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10 pages, 1474 KiB  
Article
Degradation of Azo Dye Solutions by a Nanocrystalline Fe-Based Alloy and the Adsorption of Their By-Products by Cork
by Wael Ben Mbarek, Maher Issa, Victoria Salvadó, Lluisa Escoda, Mohamed Khitouni and Joan-Josep Suñol
Materials 2023, 16(24), 7612; https://doi.org/10.3390/ma16247612 - 12 Dec 2023
Cited by 1 | Viewed by 866
Abstract
In this study, the efficiency of mechanically alloyed Fe80Si10B10 in degrading basic red 46 azo dye is investigated. Moreover, the influences of different parameters, such as pH and time, on the elimination of the aromatic derivatives obtained as [...] Read more.
In this study, the efficiency of mechanically alloyed Fe80Si10B10 in degrading basic red 46 azo dye is investigated. Moreover, the influences of different parameters, such as pH and time, on the elimination of the aromatic derivatives obtained as by-products of the fracture of the azo group are also analyzed. After beginning the reduction to the normal conditions of pH (4.6) and temperature, the experimental findings showed a discoloration of 97.87% after 20 min. The structure and morphology of the nanocrystalline Fe80Si10B10 powder were characterized by SEM and XRD before and after use in the degradation process. The XRD patterns of the Fe–Si–B powder after redox reaction suggest that the valent zero Fe of the alloy is the reducing agent. Powdered cork was then used as a biosorbent for the removal of the by-products generated, resulting in increasing removal percentages from pH 7 (26%) to pH 9 (62%) and a contact time of 120 min. The FTIR spectrum of the cork after adsorption shows a shift of the bands, confirming the interaction with the aromatic amines. The present findings show that metallic powders and natural cork perform well together in removing azo dye solutions and their degradation products. Full article
(This article belongs to the Special Issue Modeling and Simulation of Solid State Phenomena in Metals and Alloys)
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24 pages, 8416 KiB  
Article
Comparison of Grain-Growth Mean-Field Models Regarding Predicted Grain Size Distributions
by Marion Roth, Baptiste Flipon, Nathalie Bozzolo and Marc Bernacki
Materials 2023, 16(20), 6761; https://doi.org/10.3390/ma16206761 - 19 Oct 2023
Cited by 2 | Viewed by 1022
Abstract
Mean-field models have the ability to predict the evolution of grain size distribution that occurs through thermomechanical solicitations. This article focuses on a comparison of mean-field models under grain-growth conditions. Different microstructure representations are considered and discussed, especially regarding the consideration of topology [...] Read more.
Mean-field models have the ability to predict the evolution of grain size distribution that occurs through thermomechanical solicitations. This article focuses on a comparison of mean-field models under grain-growth conditions. Different microstructure representations are considered and discussed, especially regarding the consideration of topology in the neighborhood construction. Experimental data obtained with a heat treatment campaign on 316L austenitic stainless steel are used for the identification of material parameters and as a reference for model comparisons. Mean-field models are also applied to both mono- and bimodal initial grain size distributions to investigate the potential benefits of introducing neighborhood topology in microstructure prediction models. This article demonstrates that improvements in the predictions can be obtained in monomodal cases for topological models. In the bimodal test, no comparison with experimental data was performed as no data were available. But relative comparisons between models indicated few differences in the predictions. Although of interest, the consideration of neighborhood topology in grain-growth mean-field models generally results in only small improvements compared to classical mean-field models, especially in terms of implementation complexity. Full article
(This article belongs to the Special Issue Modeling and Simulation of Solid State Phenomena in Metals and Alloys)
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13 pages, 2552 KiB  
Article
Optimization of Johnson–Cook Constitutive Model Parameters Using the Nesterov Gradient-Descent Method
by Sergey A. Zelepugin, Roman O. Cherepanov and Nadezhda V. Pakhnutova
Materials 2023, 16(15), 5452; https://doi.org/10.3390/ma16155452 - 3 Aug 2023
Cited by 2 | Viewed by 1413
Abstract
Numerical simulation of impact and shock-wave interactions of deformable solids is an urgent problem. The key to the adequacy and accuracy of simulation is the material model that links the yield strength with accumulated plastic strain, strain rate, and temperature. A material model [...] Read more.
Numerical simulation of impact and shock-wave interactions of deformable solids is an urgent problem. The key to the adequacy and accuracy of simulation is the material model that links the yield strength with accumulated plastic strain, strain rate, and temperature. A material model often used in engineering applications is the empirical Johnson–Cook (JC) model. However, an increase in the impact velocity complicates the choice of the model constants to reach agreement between numerical and experimental data. This paper presents a method for the selection of the JC model constants using an optimization algorithm based on the Nesterov gradient-descent method. A solution quality function is proposed to estimate the deviation of calculations from experimental data and to determine the optimum JC model parameters. Numerical calculations of the Taylor rod-on-anvil impact test were performed for cylindrical copper specimens. The numerical simulation performed with the optimized JC model parameters was in good agreement with the experimental data received by the authors of this paper and with the literature data. The accuracy of simulation depends on the experimental data used. For all considered experiments, the calculation accuracy (solution quality) increased by 10%. This method, developed for selecting optimized material model constants, may be useful for other models, regardless of the numerical code used for high-velocity impact simulations. Full article
(This article belongs to the Special Issue Modeling and Simulation of Solid State Phenomena in Metals and Alloys)
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12 pages, 2605 KiB  
Article
Model of a 3D Magnetic Permeability Tensor Considering Rotation and Saturation States in Materials with Axial Anisotropy
by Dominika Kopala, Anna Ostaszewska-Liżewska, Peter Råback and Roman Szewczyk
Materials 2023, 16(9), 3477; https://doi.org/10.3390/ma16093477 - 29 Apr 2023
Viewed by 1763
Abstract
The paper proposes a 3D extension of the linear tensor model of magnetic permeability for axially anisotropic materials. In the proposed model, all phases of a magnetization process are considered: linear magnetization, magnetization rotation, and magnetic saturation. The model of the magnetization rotation [...] Read more.
The paper proposes a 3D extension of the linear tensor model of magnetic permeability for axially anisotropic materials. In the proposed model, all phases of a magnetization process are considered: linear magnetization, magnetization rotation, and magnetic saturation. The model of the magnetization rotation process is based on the analyses of both anisotropic energy and magnetostatic energy, which directly connect the proposed description with physical phenomena occurring during a magnetization process. The proposed model was validated on the base of previously presented experimental characteristics. The presented extension of the tensor description of magnetic permeability enables the modelling of inductive devices with cores made of anisotropic magnetic materials and the modelling of magnetic cores subjected to mechanical stresses. It is especially suitable for finite element modelling of the devices working in a magnetic saturation state, such as fluxgate sensors. Full article
(This article belongs to the Special Issue Modeling and Simulation of Solid State Phenomena in Metals and Alloys)
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21 pages, 4284 KiB  
Article
A Comparative Study of Deterministic and Stochastic Models of Microstructure Evolution during Multi-Step Hot Deformation of Steels
by Piotr Oprocha, Natalia Czyżewska, Konrad Klimczak, Jan Kusiak, Paweł Morkisz, Maciej Pietrzyk, Paweł Potorski and Danuta Szeliga
Materials 2023, 16(9), 3316; https://doi.org/10.3390/ma16093316 - 23 Apr 2023
Cited by 1 | Viewed by 1277
Abstract
Modern construction materials, including steels, have to combine strength with good formability. In metallic materials, these features are obtained for heterogeneous multiphase microstructures. Design of such microstructures requires advanced numerical models. It has been shown in our earlier works that models based on [...] Read more.
Modern construction materials, including steels, have to combine strength with good formability. In metallic materials, these features are obtained for heterogeneous multiphase microstructures. Design of such microstructures requires advanced numerical models. It has been shown in our earlier works that models based on stochastic internal variables meet this requirement. The focus of the present paper is on deterministic and stochastic approaches to modelling hot deformation of multiphase steels. The main aim was to survey recent advances in describing the evolution of dislocations and grain size accounting for the stochastic character of the recrystallization. To present a path leading to this objective, we reviewed several papers dedicated to the application of internal variables and statistical approaches to modelling recrystallization. Following this, the idea of the model with dislocation density and grain size being the stochastic internal variables is described. Experiments composed of hot compression of cylindrical samples are also included for better presentation of the utility of this approach. Firstly, an empirical data describing the loads as a function of time during compression and data needed to create histograms of the austenite grain size after the tests were collected. Using the measured data, identification and validation of the models were performed. To present possible applications of the model, it was used to produce a simulation imitating industrial hot-forming processes. Finally, calculations of the dislocation density and the grain size distribution were utilized as inputs in simulations of phase transformations during cooling. Distributions of the ferrite volume fraction and the ferrite grain size after cooling recapitulate the paper. This should give readers good overview on the application of collected equations in practice. Full article
(This article belongs to the Special Issue Modeling and Simulation of Solid State Phenomena in Metals and Alloys)
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