Submit to Special Issue Submit Abstract to Special Issue Review for Materials Propose a Special Issue

Journal Menu

Journal Browser

► Journal Browser

Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials

Print Special Issue Flyer
Special Issue Editors
Special Issue Information
Keywords
Benefits of Publishing in a Special Issue
Published Papers

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

Deadline for manuscript submissions: 20 December 2025 | Viewed by 14654

Share This Special Issue

Special Issue Editors

Dr. Jiaqing Li

E-Mail Website1 Website2
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

E-Mail Website
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

E-Mail Website1 Website2
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

E-Mail Website1 Website2
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

E-Mail Website1 Website2
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

Benefits of Publishing in a Special Issue

Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.

Further information on MDPI's Special Issue polices can be found here.

Published Papers (10 papers)

Download All Papers

Order results

Result details

Show export options Show export options

Select all

Export citation of selected articles as:

Research

24 pages, 5723 KiB

Open AccessArticle

Impact of Column Support Stiffness on the Mechanical Performance of Flat Frame Structural Systems Supporting Thin-Walled Folded Roofs

by Jacek Abramczyk and Katarzyna Chrzanowska

Materials 2025, 18(1), 67; https://doi.org/10.3390/ma18010067 - 27 Dec 2024

Viewed by 516

Abstract

This article presents a new parametric method for shaping flat transverse frame structural systems supporting thin-walled roofs made of flat sheets folded unidirectionally and transformed elastically to various shell forms. The parameterization was limited to one independent variable, that is the stiffness of the support joints. For different discrete values of simulated stiffness, the surface areas of the cross sections of the tensile and compressed elements and the section modulus of the bending elements were calculated so as to obtain the optimized work of the frame and its elements in the assumed load environment. The developed method allows for optimizing the work of frames considered as flat bar structural systems of building halls, taking into account the ultimate and serviceability limit states. The operation of the method is illustrated with an example concerning the formation of a flat frame working under a load characteristic for buildings located in a lowland area in a moderate climate. The authors intend to successively extend the method with new types of frame systems so as to obtain increasingly accurate and universal models defined by means of an increasing number of independent variables. These parameters are related to different forms and inclinations of columns and girders, and different external load types. The successive increase in the parameters defining the computational parametric model of the frame requires the use of increasingly advanced artificial intelligence algorithms to describe the static and strength performance of the buildings shaped, which makes the proposed method universal and the created structural systems effective in various external environments. Full article

(This article belongs to the Special Issue Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials)

► Show Figures

Figure 1

15 pages, 4622 KiB

Open AccessArticle

High-Temperature Deformation Behaviour of UNS S32750 Super Duplex Stainless Steel (SDSS) Alloy

by Vasile Dănuț Cojocaru, Nicolae Șerban, Elisabeta Mirela Cojocaru and Nicoleta Zărnescu-Ivan

Materials 2024, 17(21), 5151; https://doi.org/10.3390/ma17215151 - 23 Oct 2024

Viewed by 877

Abstract

In this study, the high-temperature deformation behaviour of the UNS S32750 Super Duplex Stainless Steel (SDSS) alloy was investigated by means of deformability and microstructure evolution in the (1050–1200) °C temperature (T) range. The deformability of the UNS S32750 SDSS alloy was investigated [...] Read more.

E^{*}

): 545.2 J, 1021.5 J, 1480.6 J, and 1905.3 J. Data referring to deformation resistance (

σ_{c}^{'}

) and mechanical work (

A^{*}

) as a function of deformation temperature (T) and deformation energy/impact energy (

E^{*}

) were obtained and analysed. It was shown that increasing the deformation temperature leads to an increase in the obtained deformation degree (degree of reduction in height). By analysing the rate of increase in the deformation degree as a function of the applied impact energy, it was shown that the rate of increase in the deformation degree rises with the increase in the applied impact energy. Also, it was observed that the evolution of the deformation resistance (

σ_{c}^{'}

) as a function of temperature (T) shows a decreasing tendency while increasing the deformation temperature for all impact energies and that the evolution of the mechanical work (

A^{*}

) as a function of temperature (T) shows a decreasing tendency while increasing the deformation temperature for all impact energies. The microstructure evolution of the UNS S32750 SDSS alloy was investigated by X-ray diffraction (XRD) and Scanning Electron Microscopy-Electron Backscatter Diffraction (SEM-EBSD) techniques. It was observed that, in all cases, the microstructure shows intensely deformed grains, strongly elongated in the rolling direction in both ferrite (δ) and austenite (γ) intensely deformed grains. The intensity of grain deformation is increasing with the increase in the applied deformation degree. Also, it was observed that increasing the deformation temperature leads to a strong increase in the weight fraction of the dynamically recrystallised (DRX) ferrite (δ) grains. Full article

(This article belongs to the Special Issue Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials)

► Show Figures

Figure 1

23 pages, 3025 KiB

Open AccessArticle

A Multiscale Inelastic Internal State Variable Corrosion Model

by M. F. Horstemeyer, W. Song, H. E. Cho, D. Wipf, H. J. Martin, D. K. Francis and S. Chaudhuri

Materials 2024, 17(16), 3995; https://doi.org/10.3390/ma17163995 - 11 Aug 2024

Viewed by 1275

Abstract

We present a corrosion internal state variable (ISV) damage model based upon the integrated computational materials engineering (ICME) hierarchical multiscale paradigm. Structure–property experiments for magnesium alloys were used where the only inputs were the volume fractions of each element of the periodic table. This macroscale ISV corrosion model finds its basis in Horstemeyer’s mechanical damage model, which includes three separate ISVs for damage nucleation, growth, and coalescence, as well as Walton’s inclusion of corrosion, which introduces five new ISVs for pit nucleation, growth, and coalescence, along with general corrosion and intergranular corrosion. While Walton’s corrosion ISVs are phenomenological in nature, herein we develop a multiscale physical basis for the corrosion ISVs. The parameters for the macroscale corrosion ISVs were garnered from the mesoscale Butler–Volmer equations. Pure magnesium with differing amounts of aluminum were used in corrosion tests to exemplify the different pitting, general corrosion, and intergranular corrosion rates, and the macroscale ISV model was calibrated with said data, in which the only inputs to the model are the volume percentages of the elements magnesium and aluminum. Although magnesium alloys were used to motivate and calibrate the model, the model is abstract enough to possibly capture other material systems as well. Full article

(This article belongs to the Special Issue Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials)

► Show Figures

Figure 1

17 pages, 13187 KiB

Open AccessArticle

Microhardness Variation with Indentation Depth for Body-Centered Cubic Steels Pertinent to Grain Size and Ferrite Content

by Anye Xu, Xuding Song, Min Ye, Yipin Wan and Chunguo Zhang

Materials 2024, 17(10), 2371; https://doi.org/10.3390/ma17102371 - 15 May 2024

Viewed by 922

Abstract

For a micro-indentation hardness test with non-destructivity, the Nix–Gao model is widely used to describe tested hardness or microhardness variation with an indentation depth induced by indentation size effect, in which tested hardness approaches the macrohardness when the indentation depth is large enough. Based on an analysis of hardness measurements on 10 body-centered cubic steels with diverse microstructure, this paper proposes an analytical relation between microhardness to macrohardness ratio and the indentation depth by explicitly linking characteristic indentation depth (a data-fitting parameter) to grain size and ferrite volume fraction using two different methods. In addition, the normal distribution theory is incorporated to consider the inevitable scatter of identical measurements resulting from material heterogeneity and machining/testing errors. Results show that the proposed model, with 96% reliability, can effectively predict microhardness variation with the indentation depth and its scatter. Full article

(This article belongs to the Special Issue Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials)

► Show Figures

Figure 1

20 pages, 11299 KiB

Open AccessArticle

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

Cited by 2 | Viewed by 1690

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 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 (D_eff), steady-state flux (J_ss), and the trap density (N_T) 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 D_eff, J_ss, and N_T 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 D_eff and J_ss. 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 D_eff and J_ss as functions of the characterized features. Full article

(This article belongs to the Special Issue Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials)

► Show Figures

Figure 1

10 pages, 2832 KiB

Open AccessCommunication

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 4 | Viewed by 1228

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 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)

► Show Figures

Figure 1

14 pages, 3997 KiB

Open AccessArticle

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

Cited by 2 | Viewed by 1601

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 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)

► Show Figures

Figure 1

18 pages, 14875 KiB

Open AccessArticle

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 3 | Viewed by 1480

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 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)

► Show Figures

Figure 1

12 pages, 3112 KiB

Open AccessArticle

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 6 | Viewed by 1696

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 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)

► Show Figures

Figure 1

21 pages, 7673 KiB

Open AccessArticle

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

Cited by 1 | Viewed by 2068

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 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)

► Show Figures

Journal Menu

Journal Browser

Multiscale Characterization and Computational Modeling/Simulation of Metallic Materials

Share This Special Issue

Special Issue Editors

Special Issue Information

Keywords

Benefits of Publishing in a Special Issue

Published Papers (10 papers)

Research

Further Information

Guidelines

MDPI Initiatives

Follow MDPI