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Crystals
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Numerical Analysis of Microstructure and Mechanical Properties in Metallic Materials
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Numerical Analysis of Microstructure and Mechanical Properties in Metallic Materials

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystalline Metals and Alloys".

Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 5886

Special Issue Editors

Dr. Mingshuai Huo

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Guest Editor
School of Mechanical, Materials, Mechatronic and Biomedical Engineering, University of Wollongong, Wollongong 2522, Australia
Interests: microstructure-based simulation; multi-scale modelling; mechanical properties; alloys; high strength steels; crystal plasticity finite element method (CPFEM); micro flexible rolling technology; lightweight materials; micromechanics of materials; metal forming; microstructure control; nanolubrication, tribology
Prof. Dr. Zhengyi Jiang

E-Mail Website
Guest Editor
School of Mechanical, Materials, Mechatronic and Biomedical Engineering, University of Wollongong, Wollongong, NSW 2522, Australia
Interests: numerical simulation of metal forming; tribology in metal forming; multi-scale materials processing; advanced rolling technology; microforming; manufacturing of composites; contact mechanics; friction and wear in manufacturing; lubrication technology; development of novel lubricants
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Wenzhen Xia

E-Mail Website
Guest Editor
School of Metallurgical Engineering, Anhui University of Technology, Maanshan 243032, China
Interests: microstructure characterization; metal processing and mechanical property control; micro-nano mechanics; hydrogen embrittlement; nanotribology; nanolubricants; steels
Special Issues, Collections and Topics in MDPI journals
Dr. Guanqiao Su

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Guest Editor
State Key Laboratory of Vanadium and Titanium Resources Comprehensive Utilization, Ansteel Research Institute of Vanadium & Titanium (Iron & Steel), Panzhihua 617000, China
Interests: microstructure characterization; manufacturing; property optimization; plastic deformation, precipitation, steels, strain hardening behavior, ultrafine-grained
Dr. Tao Zhang

E-Mail Website
Guest Editor
School of Mechanical, Materials, Mechatronic and Biomedical Engineering, University of Wollongong, Wollongong, NSW 2522, Australia
Interests: microstructure-based simulation; crystal plasticity finite element method (CPFEM); mechanical properties; forming, machining; tribology
Dr. Lianjie Li

E-Mail Website
Guest Editor
School of Mechanical, Materials, Mechatronic and Biomedical Engineering, University of Wollongong, Wollongong, NSW 2522, Australia
Interests: multi-scale FE modeling; metal forming; advanced rolling technology; steelmaking

Special Issue Information

Dear Colleagues,

The microstructure plays a vital role in determining the mechanical properties in metallic materials. It is recognised that numerical modelling has become increasingly prevalent in the corresponding engineering analysis, such as processing design optimisation, property prediction, and the development of new advanced products. Nevertheless, the link between the microstructure and properties in metallic materials may result in a variety of challenges, including microstructure-based modelling and simulation, multiscale simulation, formability prediction, and the corresponding deformation and damage mechanisms. Therefore, to increase processing productivity and produce high-quality, high-performing products, it is crucial to investigate numerical approaches for a better understanding of the microstructure–properties relationship involved in metallic materials.

This topic aims to provide a framework for collective understanding of the state of the art in the numerical modelling of metallic materials and further encourage interdisciplinary interaction for the upcoming advancement and application of numerical modelling techniques in materials science and engineering. Accordingly, scientists, researchers, and engineers are cordially encouraged to submit articles to this Special Issue on a variety of related subjects.

Dr. Mingshuai Huo
Prof. Dr. Zhengyi Jiang
Prof. Dr. Wenzhen Xia
Dr. Guanqiao Su
Dr. Tao Zhang
Dr. Lianjie Li
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

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

  • microstructure-based modelling and simulation
  • 2D/3D representative volume element (RVE)
  • crystal plasticity finite element method (CPFEM)
  • multiscale modelling and simulation
  • numerical analysis
  • finite element method (FEM)
  • mechanical properties prediction
  • metallic materials
  • deformation features
  • manufacturing processes
  • stress and strain distribution
  • damage mechanisms
  • formability prediction
  • plastic deformation and strain damage
  • materials constitutive modelling
  • microstructure-property relationship

Published Papers (5 papers)

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Research

24 pages, 8857 KiB  
Article
A Computationally Efficient Multiscale, Multi-Phase Modeling Approach Based on CPFEM to Assess the Effect of Second Phase Particles on Mechanical Properties
by Amir Asgharzadeh, Taejoon Park, Sobhan Nazari Tiji and Farhang Pourboghrat
Crystals 2023, 13(8), 1199; https://doi.org/10.3390/cryst13081199 - 02 Aug 2023
Cited by 1 | Viewed by 854
Abstract
Crystal plasticity finite element (CPFEM) modeling of metals that can be age hardened consisting of second phase particles is extensively performed based on representative volume element (RVE) models. The RVE model is generated for ferritic low-carbon steel using the data obtained from microstructural [...] Read more.
Crystal plasticity finite element (CPFEM) modeling of metals that can be age hardened consisting of second phase particles is extensively performed based on representative volume element (RVE) models. The RVE model is generated for ferritic low-carbon steel using the data obtained from microstructural observation through optical microscopy (OM) and electron backscatter diffraction (EBSD). The generated RVE is required to statistically represent the original material in terms of grain topology and texture in microscale, as well as the configuration of second phase particles in submicron scale. The multiscale, multi-phase nature of the generated RVE leads to a computationally expensive modeling procedure. To overcome this issue, an alternative multiscale modeling approach based on a homogenization scheme is proposed, in which the effect of second phase particles on deformation behavior is accounted for with no need for the explicit presence of particles in RVE. Lastly, a thorough parametric analysis is performed to investigate the sensitivity of the mechanical properties to the second phase particles in terms of size, volume fraction, geometrical distribution, and deformable or non-deformable properties of precipitates in the investigated material. The results show that the proposed multiscale modeling approach successfully accounts for the effect of second phase particles on deformation behavior, while the computational cost is reduced by more than 99%. In addition, the simulations show that the configuration of second phase particles at a microscale plays an important role in defining the mechanical behavior of the material. Full article
(This article belongs to the Special Issue Numerical Analysis of Microstructure and Mechanical Properties in Metallic Materials)
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13 pages, 4227 KiB  
Article
Effects of Fe and Ni Doping on the Electronic Structure and Optical Properties of Cu2ZnSnS4
by Xiufan Yang, Xinmao Qin, Wanjun Yan, Chunhong Zhang and Dianxi Zhang
Crystals 2023, 13(7), 1082; https://doi.org/10.3390/cryst13071082 - 11 Jul 2023
Cited by 1 | Viewed by 968
Abstract
This study evaluated the electronic structure and optical properties of Fe-doped, Ni-doped, and (Fe,Ni)-co-doped Cu2ZnSnS4 through the first-principles pseudopotential plane-wave method based on density functional theory. The results indicated that Fe single-doping and Ni single-doping Cu2ZnSnS4 can [...] Read more.
This study evaluated the electronic structure and optical properties of Fe-doped, Ni-doped, and (Fe,Ni)-co-doped Cu2ZnSnS4 through the first-principles pseudopotential plane-wave method based on density functional theory. The results indicated that Fe single-doping and Ni single-doping Cu2ZnSnS4 can reduce the charge transfer number of adjacent S atoms, enhancing covalent bonding in Fe–S and Ni–S bonds and reducing the bond length, lattice constants a and c, and unit cell volume v. The formation energies for Fe-doping, Ni-doping, and (Fe,Ni)-co-doping were 1.0 eV, 0.58 eV, and 0.78 eV, respectively. Both Fe and Ni-doping introduced 3d electrons near the Fermi level, resulting in new impurity levels and a gradual decrease in the band gap of Cu2ZnSnS4 from 0.16 eV. The conduction band density of Cu2ZnSnS4 was primarilycontributed by Sn 5s, Sn 5p, and a portion of S 3p orbital electrons, whereas the valence band density mainly stemmed from Cu 3d, Sn 5p, and S 3p orbital electrons. Fe and Ni-doping also partly contributed to the 3d layer electrons. In the case of (Fe,Ni)-co-doping, the maximum static dielectric constant was 100.49, and the dielectric peak shifted toward the low-energy direction in the presence of both Fe and Ni. Within the visible light range, Fe-doping, Ni-doping, and (Fe,Ni)-co-doping in Cu2ZnSnS4 exhibited absorption coefficients greater than 104 cm−1, with the maximum absorption coefficient being 1.6 × 105 cm−1 in the case of (Fe,Ni)-co-doping. In the energy range from 1.5 to 6.3 eV, the reflectivity of Cu2ZnSnS4 doped with Fe, Ni, or both was lower than 30%. Notably, a high conductivity peak at 1.9 eV indicated that Cu2ZnSnS4 possesses good photoconductivity in the visible range. Fe-doping and Ni-doping resulted in a slight shift of the conductance peak position towardthe low-energy direction, accompanied by an increase in the peak value. Full article
(This article belongs to the Special Issue Numerical Analysis of Microstructure and Mechanical Properties in Metallic Materials)
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15 pages, 5123 KiB  
Article
A Novel Design to Eliminate Lüders Band in Medium-Mn Steel and Its Microstructure-Property Relationship
by Rendong Liu, Zhiping Hu, Chunqing Lin, Dapeng Yang, Xingli Gu, Xin Xu and Jinyu Guo
Crystals 2023, 13(6), 936; https://doi.org/10.3390/cryst13060936 - 10 Jun 2023
Cited by 2 | Viewed by 807
Abstract
In the current work, we design a novel medium Mn steel with a superior mechanical property and no Lüders band. For industrial applications, a “low Mn addition” chemical composition and two kinds of different annealing processes with various initial microstructures were introduced. Consequently, [...] Read more.
In the current work, we design a novel medium Mn steel with a superior mechanical property and no Lüders band. For industrial applications, a “low Mn addition” chemical composition and two kinds of different annealing processes with various initial microstructures were introduced. Consequently, the sample subjected to full austenitized quenching plus intercritical annealing process exhibited an outstanding mechanical property without the Lüders band. The microstructural evolution and austenite reverted transformation behavior were discussed in detail. In addition, austenite stability was estimated by chemistry stability and mechanical stabilization. It seemed that the austenite stability was significantly influenced by the morphological component. Thus, the sample with single lath-like ferrite and austenite exhibited the most excellent mechanical property. Furthermore, the “Lüders band” phenomenon was considered to rely on the restriction of martensitic recovery and recrystallization by lath-like morphology. The occurrence of the Lüders band was attributed to the low work-hardening ability caused by dynamic recovery. The formation of lath-like morphology could prevent the occurrence and propagation of the Lüders band by increasing the dislocation density and active TRIP effect. Full article
(This article belongs to the Special Issue Numerical Analysis of Microstructure and Mechanical Properties in Metallic Materials)
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17 pages, 4408 KiB  
Article
In Situ Observation of Retained Austenite Transformation in Low-Carbon Micro-Alloyed Q&P Steels
by Xiaoyu Ye, Haoqing Zheng, Gongting Zhang, Zhiyuan Chang, Zhiwang Zheng, Zhenyi Huang, Xiuhua Gao and Guanqiao Su
Crystals 2023, 13(2), 351; https://doi.org/10.3390/cryst13020351 - 18 Feb 2023
Cited by 3 | Viewed by 1380
Abstract
Retained austenite (RA) transformation and its role in the mechanical properties of three low-carbon micro-alloyed quenching and partitioning (Q&P) steels was investigated utilizing in situ tensile tests and electron microscopy. Meanwhile, RA’s strain-induced martensite transformation (SIMT) was analyzed and discussed in terms of [...] Read more.
Retained austenite (RA) transformation and its role in the mechanical properties of three low-carbon micro-alloyed quenching and partitioning (Q&P) steels was investigated utilizing in situ tensile tests and electron microscopy. Meanwhile, RA’s strain-induced martensite transformation (SIMT) was analyzed and discussed in terms of the strengthening mechanism. The results show that the ductility of the Q&P steels relies on the size and morphology of RA. In addition, both affect RA’s mechanical or thermostability. Dislocation density and carbon trapping should be considered in estimating the yield strength in the two-step Q&P process. V and Nb-Ti elements promote the formation of blocky RA. Ti accelerates the formation of film-like RA. For experimental Q&P steels with different processes and compositions, the true stress always keeps a linear relationship with the amount of transformed martensite, i.e., 30.38~46.37 MPa per vol. 1% transformed martensite, during the in situ tensile deformation. Full article
(This article belongs to the Special Issue Numerical Analysis of Microstructure and Mechanical Properties in Metallic Materials)
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19 pages, 30854 KiB  
Article
Study on Oscillatory Mechanism of Solutocapillary Convection and Influence of Aspect Ratio on Flow Characteristics during Crystal Growth
by Shuo Zhang, Ruquan Liang and Shuo Yang
Crystals 2023, 13(2), 298; https://doi.org/10.3390/cryst13020298 - 11 Feb 2023
Cited by 1 | Viewed by 996
Abstract
A numerical simulation has been conducted to investigate the oscillatory mechanism of a solutocapillary convection and the influence of different aspect ratios on the flow characteristics in a liquid bridge. The SIMPLE algorithm is applied to figure out the Navier-Stokes equation and the [...] Read more.
A numerical simulation has been conducted to investigate the oscillatory mechanism of a solutocapillary convection and the influence of different aspect ratios on the flow characteristics in a liquid bridge. The SIMPLE algorithm is applied to figure out the Navier-Stokes equation and the concentration diffusion equation on the staggered grids, and the level set approach with the conservation of the mass is used to acquire the surface deformation of the liquid bridge. The flow characteristics of the oscillatory solutocapillary convection are analyzed in detail, including the distributions of the concentration, velocity, and transverse displacement of the free surface at the upper corner and intermediate height of the liquid bridge. Moreover, the effects of the aspect ratio on the flow stability and onset time of the oscillations for the concentration and velocity have also been investigated. The results show that the essence of the oscillatory solutocapillary convection is the result of the coupling oscillation of the concentration, velocity and free surface. The upper corner is the origin region of the oscillation, which has an important impact on the overall flow characteristics. Within a definite height range of the liquid bridge, the lower the height, the more stable the flow and the weaker the oscillation. There is a complex relationship between the onset time of the concentration and velocity oscillations and the aspect ratio of the liquid bridge. Full article
(This article belongs to the Special Issue Numerical Analysis of Microstructure and Mechanical Properties in Metallic Materials)
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