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Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials
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Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials

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

Deadline for manuscript submissions: 30 June 2024 | Viewed by 6392

Special Issue Editors

Dr. Jiaqing Li

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Guest Editor
College of Chemical Engineering, Fuzhou University, Fuzhou 350108, China
Interests: mechanics of materials; hydrogen embrittlement; ammonia corrosion and protection; atomistic simulation; computational materials; multiscale characterization
Dr. Liang Zhang

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Guest Editor
College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China
Interests: computational materials; atomistic simulation; metals and alloys; nanomaterials; mechanics of materials; strength and ductility; grain boundary; dislocation
Special Issues, Collections and Topics in MDPI journals
Dr. Yu Liu

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Guest Editor
School of Mechanical Engineering, Nantong University, Nantong 226019, China
Interests: severe plastic deformation; surface treatment; fatigue and creep; welding; strength and ductility; crystalline orientation and dislocation
Dr. Rui Wang

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Guest Editor
School of Mechanical, Materials, Mechatronic and Biomedical Engineering, University of Wollongong, NSW 2522, Australia
Interests: microstructure characterization; crystal plasticity modeling; finite element method; advanced manufacturing
Dr. Che Zhang

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Guest Editor
School of Mechanical Engineering, The University of Melbourne, Parkville, VIC 3010, Australia
Interests: molecular dynamics simulations; cold spray; additive manufacturing; graphene; mechanical properties; deformation behavior; nanoindentation

Special Issue Information

Dear Colleagues,

Metallic materials have been used in space, transportation, energy production, industry, and other fields. The application potential of engineering materials depends on their properties for the considered use. To deepen the understanding of the relationships between the structure, properties, or functions of materials, multiscale experimental techniques have been developed, including advanced macro-mechanical testing such as tensile, compressive, fatigue, impact, and creep loadings, as well as microstructural characterization, such as optical microscopy, scanning electron microscopy, transmission electron microscopy, X-ray diffraction, electron backscatter diffraction, electron probe microanalysis, and other advanced analytical techniques. In addition, nano and atomistic approaches, including density functional theory modeling, first-principles modeling, cohesive zone modeling, molecular dynamics simulation and Monte Carlo simulation, and finite element simulation, have also been developed to probe the fundamental deformation mechanisms of materials.

This Special Issue aims to cover recent advances and developments in the multiscale characterization and computational modeling/simulation of metallic materials. This issue will collect quality papers providing a sound base in the field for present and future scientists dealing with the enhancement of metallic materials properties for specific high-end applications.

Dr. Jiaqing Li
Dr. Liang Zhang
Dr. Yu Liu
Dr. Rui Wang
Dr. Che Zhang
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. Materials is an international peer-reviewed open access semimonthly 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

  • mechanical property
  • microstructural analysis
  • multiscale characterization
  • nano and atomistic approach
  • metals and alloys
  • plastic deformation and fracture
  • advanced manufacturing
  • modeling and simulation
  • hydrogen-related property and mechanism
  • cold spray

Published Papers (6 papers)

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Research

20 pages, 11299 KiB  
Article
Hydrogen Diffusion in Nickel Superalloys: Electrochemical Permeation Study and Computational AI Predictive Modeling
by Alfonso Monzamodeth Román-Sedano, Bernardo Campillo, Julio C. Villalobos, Fermín Castillo and Osvaldo Flores
Materials 2023, 16(20), 6622; https://doi.org/10.3390/ma16206622 - 10 Oct 2023
Viewed by 908
Abstract
Ni-based superalloys are materials utilized in high-performance services that demand excellent corrosion resistance and mechanical properties. Its usages can include fuel storage, gas turbines, petrochemistry, and nuclear reactor components, among others. On the other hand, hydrogen (H), in contact with metallic materials, can [...] Read more.
Ni-based superalloys are materials utilized in high-performance services that demand excellent corrosion resistance and mechanical properties. Its usages can include fuel storage, gas turbines, petrochemistry, and nuclear reactor components, among others. On the other hand, hydrogen (H), in contact with metallic materials, can cause a phenomenon known as hydrogen embrittlement (HE), and its study related to the superalloys is fundamental. This is related to the analysis of the solubility, diffusivity, and permeability of H and its interaction with the bulk, second-phase particles, grain boundaries, precipitates, and dislocation networks. The aim of this work was mainly to study the effect of chromium (Cr) content on H diffusivity in Ni-based superalloys; additionally, the development of predictive models using artificial intelligence. For this purpose, the permeability test was employed based on the double cell experiment proposed by Devanathan–Stachurski, obtaining the effective diffusion coefficient (Deff), steady-state flux (Jss), and the trap density (NT) for the commercial and experimentally designed and manufactured Ni-based superalloys. The material was characterized with energy-dispersed X-ray spectroscopy (EDS), atomic absorption, CHNS/O chemical analysis, X-ray diffraction (XRD), brightfield optical microscopy (OM), and scanning electron microscopy (SEM). On the other hand, predictive models were developed employing artificial neural networks (ANNs) using experimental results as a database. Furthermore, the relative importance of the main parameters related to the H diffusion was calculated. The Deff, Jss, and NT achieved showed relatively higher values considering those reported for Ni alloys and were found in the following orders of magnitude: [1 × 10−8, 1 × 10−11 m2/s], [1 × 10−5, 9 × 10−7 mol/cm2s], and [7 × 1025 traps/m3], respectively. Regarding the predictive models, linear correlation coefficients of 0.96 and 0.80 were reached, corresponding to the Deff and Jss. Due to the results obtained, it was suitable to dismiss the effect of Cr in solid solution on the H diffusion. Finally, the predictive models developed can be considered for the estimation of Deff and Jss as functions of the characterized features. Full article
(This article belongs to the Special Issue Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials)
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10 pages, 2832 KiB  
Communication
The Evolutions of Microstructure, Texture and Hardness of A1050 Deformed by HPT at the Transition Area
by Hongjun Ni, Chenchen Ding, Haoyu Wang, Shuaishuai Lv, Xingxing Wang and Yu Liu
Materials 2023, 16(13), 4686; https://doi.org/10.3390/ma16134686 - 29 Jun 2023
Cited by 2 | Viewed by 722
Abstract
High-pressure torsion (HPT) is an effective severe plastic deformation method to produce ultrafine-grained (UFG) and nanocrystalline (NC) materials. In the past, most studies have focused on the evolutions in the microstructure, texture and mechanical properties of HPT-deformed materials at peripheral regions. The corresponding [...] Read more.
High-pressure torsion (HPT) is an effective severe plastic deformation method to produce ultrafine-grained (UFG) and nanocrystalline (NC) materials. In the past, most studies have focused on the evolutions in the microstructure, texture and mechanical properties of HPT-deformed materials at peripheral regions. The corresponding evolutions at a special area were observed in this study to reveal the potential plastic deformation mechanism for face-centred cubic (FCC) material with high stacking fault energy. A decreasing trend was found in grain size, and the final grain size was less than 1 μm. However, close observation revealed that the general trend could be divided into different sub-stages, in which grain elongation and grain fragmentation were dominant, respectively. Additionally, microhardness demonstrated a non-linear increase with the development of plastic deformation. Finally, the microhardness reached a high level of ~64 HV. At the early stages of HPT, the C component was transformed into a cube component, suggesting the material flows around the shear plane normal (SPN) axis at these stages. However, finally they will be replaced by ideal simple shear orientations. Full article
(This article belongs to the Special Issue Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials)
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14 pages, 3997 KiB  
Article
The Evolution of Structural Defects under Irradiation in W by Molecular Dynamics Simulation
by Ruxin Zheng, Wujing Xuan, Junjun Xie, Shasha Chen, Liuqing Yang and Liang Zhang
Materials 2023, 16(12), 4414; https://doi.org/10.3390/ma16124414 - 15 Jun 2023
Viewed by 947
Abstract
Tungsten (W) can be used in plasma-facing components in a fusion reactor because of its excellent radiation resistance. Some studies have found that nanocrystalline metals with a high density of grain boundary show a higher ability to resist radiation damage compared to conventional [...] Read more.
Tungsten (W) can be used in plasma-facing components in a fusion reactor because of its excellent radiation resistance. Some studies have found that nanocrystalline metals with a high density of grain boundary show a higher ability to resist radiation damage compared to conventional coarse-grained materials. However, the interaction mechanism between grain boundary and defect is still unclear. In the present study, molecular dynamics simulations were carried out to explore the difference of defect evolution in single-crystal and bicrystal W, while the effects of temperature and the energy of the primary knocked atom (PKA) were taken into account. The irradiation process was simulated at the temperature range of 300 to 1500 K, and the PKA energy varied from 1 to 15 keV. The results show that the generation of defects is more sensitive to the energy of PKA than temperature; the number of defects increases at the thermal spike stage with the increase of the PKA energy, but the correlation with temperature is not strong. The presence of the grain boundary prevented the recombination of interstitial atoms and vacancies during the collision cascades, and the vacancies were more likely to form large clusters than interstitial atoms in the bicrystal models. This can be ascribed to the strong segregation tendency of the interstitial atoms to grain boundaries. The simulations provide useful information for understanding the role of grain boundaries in the evolution of irradiated structural defects. Full article
(This article belongs to the Special Issue Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials)
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18 pages, 14875 KiB  
Article
Effect of Annular Laser Metal Deposition (ALMD) Process Parameters on Track Geometry and Thermal History on Ti6Al4V Alloy Clad
by Jinchao Zhang, Yupeng Cao, Heng Wang, Tuo Shi, Boyong Su and Lei Zhang
Materials 2023, 16(11), 4062; https://doi.org/10.3390/ma16114062 - 30 May 2023
Cited by 1 | Viewed by 930
Abstract
Annular laser metal deposition (ALMD) is a rising technology that fabricates near-net-shaped components. In this research, a single factor experiment with 18 groups was designed to study the influence of process parameters on the geometric characteristics (bead width, bead height, fusion depth, and [...] Read more.
Annular laser metal deposition (ALMD) is a rising technology that fabricates near-net-shaped components. In this research, a single factor experiment with 18 groups was designed to study the influence of process parameters on the geometric characteristics (bead width, bead height, fusion depth, and fusion line) and thermal history of Ti6Al4V tracks. The results show that discontinuous and uneven tracks with pores or large-sized incomplete fusion defects were observed when the laser power was less than 800 W or the defocus distance was −5 mm. The laser power had a positive effect on the bead width and height, while the scanning speed had the opposite effect. The shape of the fusion line varied at different defocus distances, and the straight fusion line could be obtained with the appropriate process parameters. The scanning speed was the parameter that had the greatest effect on the molten pool lifetime and solidification time as well as the cooling rate. In addition, the microstructure and microhardness of the thin wall sample were also studied. Many clusters with various sizes in different zones were distributed within the crystal. The microhardness ranged from 330 HV to 370 HV. Full article
(This article belongs to the Special Issue Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials)
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12 pages, 3112 KiB  
Article
Prediction of Tool Eccentricity Effects on the Mechanical Properties of Friction Stir Welded AA5754-H24 Aluminum Alloy Using ANN Model
by Ahmed R. S. Essa, Mohamed M. Z. Ahmed, Aboud R. K. Aboud, Rakan Alyamani and Tamer A. Sebaey
Materials 2023, 16(10), 3777; https://doi.org/10.3390/ma16103777 - 17 May 2023
Cited by 5 | Viewed by 1011
Abstract
The current study uses three different pin eccentricities (e) and six different welding speeds to investigate the impact of pin eccentricity on friction stir welding (FSW) of AA5754-H24. To simulate and forecast the impact of (e) and welding speed on the mechanical properties [...] Read more.
The current study uses three different pin eccentricities (e) and six different welding speeds to investigate the impact of pin eccentricity on friction stir welding (FSW) of AA5754-H24. To simulate and forecast the impact of (e) and welding speed on the mechanical properties of friction stir welded joints for (FSWed) AA5754-H24, an artificial neural network (ANN) model was developed. The input parameters for the model in this work are welding speed (WS) and tool pin eccentricity (e). The outputs of the developed ANN model include the mechanical properties of FSW AA5754-H24 (ultimate tensile strength, elongation, hardness of the thermomechanically affected zone (TMAZ), and hardness of the weld nugget zone (NG)). The ANN model yielded a satisfactory performance. The model has been used to predict the mechanical properties of the FSW AA5754 aluminum alloy as a function of TPE and WS with excellent reliability. Experimentally, the tensile strength is increased by increasing both the (e) and the speed, which was already captured from the ANN predictions. The R2 values are higher than 0.97 for all the predictions, reflecting the output quality. Full article
(This article belongs to the Special Issue Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials)
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21 pages, 7673 KiB  
Article
A Multilevel Physically Based Model of Recrystallization: Analysis of the Influence of Subgrain Coalescence at Grain Boundaries on the Formation of Recrystallization Nuclei in Metals
by Peter Trusov, Nikita Kondratev, Matvej Baldin and Dmitry Bezverkhy
Materials 2023, 16(7), 2810; https://doi.org/10.3390/ma16072810 - 31 Mar 2023
Viewed by 1247
Abstract
This paper considers the influence of subgrain coalescence at initial high-angle boundaries on the initiation and growth of recrystallization nuclei (subgrains) under thermomechanical treatment. With certain processing regimes, adjacent subgrains in polycrystalline materials can be assembled into clusters during coalescence. Subgrain clusters at [...] Read more.
This paper considers the influence of subgrain coalescence at initial high-angle boundaries on the initiation and growth of recrystallization nuclei (subgrains) under thermomechanical treatment. With certain processing regimes, adjacent subgrains in polycrystalline materials can be assembled into clusters during coalescence. Subgrain clusters at high-angle boundaries are the preferred potential nuclei of recrystallization. Coalescence is one of the dynamic recovery mechanisms, a competing process to recrystallization. When intensive coalescence develops on both sides of the grain boundary, recrystallization slows down or even stops. The problem formulated is solved using a multilevel modeling apparatus with internal variables. Application of the statistical multilevel model modified to take into account the local interaction between crystallites makes it possible to explicitly describe dynamic recrystallization and recovery. The results of modeling the behavior of a copper sample are presented and the effects of temperature, deformation velocity and subgrain structure on the formation and growth of recrystallization nuclei at arbitrary and special grain boundaries during coalescence are analyzed. Full article
(This article belongs to the Special Issue Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials)
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