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Advances in Modelling and Simulation of Materials in Applied Sciences
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Advances in Modelling and Simulation of Materials in Applied Sciences

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

Deadline for manuscript submissions: 20 July 2025 | Viewed by 8826

Special Issue Editor

Dr. Evaggelos Kaselouris

E-Mail Website
Guest Editor
Department of Music Technology and Acoustics, Hellenic Mediterranean University, 74133 Rethymnon, Greece
Interests: modelling and simulation; multiphysics simulations; vibro-acoustics; laser/plasma simulations; finite element method

Special Issue Information

Dear Colleagues,

Advances in materials science and engineering, as well as in computer science, have opened new avenues for physicists and engineers to explore novel material processing and material characterization methods on macro-, micro-, and nanoscales; thus, modelling and simulation have become indispensable tools in this regard, complementing experimental measurements.

This Special Issue is dedicated to exploring the recent advances in the modelling and simulation of materials within various applied sciences applications.

Specific methods, fields of applications, and materials include, but are not limited to, the following:

  • Finite element method;
  • Boundary element method;
  • Finite difference method;
  • Molecular dynamics;
  • Multi-scale modelling;
  • Coupled multiphysics problems;
  • Ab initio modelling and simulations;
  • Magnetohydrodynamics and hydrodynamics;
  • Artificial intelligence and neural networks;
  • Optimization methods;
  • Acoustics, vibro-acoustics, sound, and vibration;
  • Materials science and engineering;
  • Material characterization and non-destructive testing;
  • Manufacturing engineering;
  • Mechanical engineering;
  • Fluid mechanics;
  • Biomechanics;
  • Laser–matter interaction and laser material processing;
  • Electrical and electronic engineering;
  • Plasma physics;
  • Metals and alloys;
  • Composites;
  • Polymers;
  • 3D-printed materials;
  • Metamaterials;
  • Thin films;
  • Semiconductors;
  • Ceramics;
  • Biomaterials.

Dr. Evaggelos Kaselouris
Guest Editor

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

  • numerical modelling and simulation
  • multiphysics problems
  • experimental measurements
  • macroscale
  • microscale
  • nanoscale

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

Published Papers (10 papers)

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Research

13 pages, 1473 KiB  
Article
First-Principles Study on the Electrical and Thermal Conductivities of Cu–Zn Binary Alloys
by Lei Huang, Bo Peng, Qinchi Yue, Guojie Huang, Changhao Wang, Ruzhi Wang and Ning Tian
Materials 2025, 18(10), 2310; https://doi.org/10.3390/ma18102310 - 15 May 2025
Viewed by 210
Abstract
Cu–Zn alloys are widely used engineering materials with well-known industrial applications. However, studies on their electrical and thermal conductivities have primarily relied on experimental measurements, while theoretical investigations remain limited. In this work, eight crystal structure models were constructed to represent three phase [...] Read more.
Cu–Zn alloys are widely used engineering materials with well-known industrial applications. However, studies on their electrical and thermal conductivities have primarily relied on experimental measurements, while theoretical investigations remain limited. In this work, eight crystal structure models were constructed to represent three phase configurations (α single phase, α + β′ dual phase, and β′ single phase) of Cu–Zn alloys with Zn concentrations ranging from 0 to 50 at.%. Based on the first-principles calculations combined with the Boltzmann transport equation, the electrical and thermal conductivities of these models were computed, and the electronic structure of the α-phase configurations was further analyzed. The results show that both electrical and thermal conductivities exhibit a non-monotonic trend with increasing Zn content, initially decreasing and then increasing. This trend is in strong agreement with available experimental data. Further analysis of the electronic structure reveals that, in the α-phase region, the density of states near the Fermi level is mainly contributed by Cu d-orbitals. As Zn content increases, the effective DOS near the Fermi level decreases, leading to reduced electron transport capability. For thermal conductivity, both the Wiedemann–Franz law and the first-principles calculations were employed, yielding results consistent with experimental trends. In summary, this study systematically investigates the variation of electrical and thermal conductivities of Cu–Zn binary alloys with Zn content and explores the underlying physical mechanisms from the perspective of electronic structure. The findings provide valuable theoretical support for understanding and optimizing the transport properties of complex alloy systems. Full article
(This article belongs to the Special Issue Advances in Modelling and Simulation of Materials in Applied Sciences)
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16 pages, 7223 KiB  
Article
Experimental and Numerical Study of the Plasma Arc Melting of Titanium Alloys: Application to the Removal of High Density Inclusions (HDIs)
by Jean-Pierre Bellot, Widad Ayadh, Jean-Sébastien Kroll-Rabotin, Raphaël Marin, Jérôme Delfosse, Amandine Cardon, Alessia Biagi and Stéphane Hans
Materials 2025, 18(9), 2051; https://doi.org/10.3390/ma18092051 - 30 Apr 2025
Viewed by 165
Abstract
Titanium alloys are increasingly used in aeronautical applications, a sector that requires highly controlled materials. In particular, inclusion cleanliness is a necessary and mandatory condition for safe use in aeronautical components. During the production and processing of titanium alloys, inclusions are likely to [...] Read more.
Titanium alloys are increasingly used in aeronautical applications, a sector that requires highly controlled materials. In particular, inclusion cleanliness is a necessary and mandatory condition for safe use in aeronautical components. During the production and processing of titanium alloys, inclusions are likely to appear, in particular high-density inclusions (HDIs) originate from refractory metals such as molybdenum or tungsten carbide. Plasma Arc Melting–Cold Hearth Remelting (PAMCHR) is one of the most effective recycling and refining process for titanium alloys. Firstly, this work reports the thermal modeling of the melting of raw materials in the melting crucible and a complete 3D numerical simulation of the thermo-hydrodynamic behavior of the metal flow in the PAMCHR furnace, based on the software Ansys-Fluent CFD V21.1. Simulation results are presented for a 100 kg/h melting test performed in a pilot furnace with a comparison between the measured and calculated pool profiles and residence time distributions that show satisfactory agreements. Additionally, a Lagrangian calculation of particle trajectories in the liquid metal pool is also performed and insemination of HDIs in the pilot furnace has been tested. Both numerical and experimental tests demonstrate the inclusion removal in the melting crucible. Full article
(This article belongs to the Special Issue Advances in Modelling and Simulation of Materials in Applied Sciences)
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11 pages, 2954 KiB  
Article
Study on the Approach to Obtaining Mechanical Properties Using Digital Image Correlation Technology
by Shuai Wang, Bin Wang, Shengyong Mu, Jianlong Zhang, Yubiao Zhang and Xiaoyan Gong
Materials 2025, 18(8), 1875; https://doi.org/10.3390/ma18081875 - 19 Apr 2025
Viewed by 290
Abstract
Accurate mechanical property parameters constitute an indispensable guarantee for the accuracy of finite element simulations. Traditionally, uniaxial tensile tests are instrumental in acquiring the stress–strain data of materials during elongation, thereby facilitating the determination of the materials’ mechanical property parameters. By capitalizing on [...] Read more.
Accurate mechanical property parameters constitute an indispensable guarantee for the accuracy of finite element simulations. Traditionally, uniaxial tensile tests are instrumental in acquiring the stress–strain data of materials during elongation, thereby facilitating the determination of the materials’ mechanical property parameters. By capitalizing on the digital image correlation (DIC) non-contact optical measurement technique, the entire test can be comprehensively documented using high-speed cameras. Subsequently, through in-depth analysis and meticulous numerical computations enabled by computer vision technology, the complete strain evolution of the specimen throughout the test can be precisely obtained. In this study, a comparison was made between the application of strain gauges and DIC testing systems for measuring the strain alterations during the tensile testing of 316L stainless steel, which serves as the material for the primary circuit pipelines of pressurized water reactor (PWR) nuclear power plants (NPPs). The data procured from these two methods were utilized as material mechanical parameters for finite element simulations, and a numerical simulation of the uniaxial tensile test was executed. The results reveal that, within the measuring range of the strain gauge, the DIC method generates measurement outcomes that are virtually identical to those obtained by strain gauges. Given its wider measurement range, the DIC method can be effectively adopted in the process of obtaining material mechanical parameters for finite element simulations. Full article
(This article belongs to the Special Issue Advances in Modelling and Simulation of Materials in Applied Sciences)
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16 pages, 1291 KiB  
Article
Extreme Behaviors in Fibrous Material Remodeling: Auxetic to Non-Auxetic Transition and Phase Segregation
by Andrea Rodella
Materials 2025, 18(7), 1674; https://doi.org/10.3390/ma18071674 - 6 Apr 2025
Viewed by 386
Abstract
Fibrous materials, prevalent in biological tissues and engineered composites, undergo remodeling in response to mechanical loads, leading to plastic changes in fiber orientation. A previously developed continuum model describes this remodeling process. Building on that framework, the present study examines the extreme behaviors [...] Read more.
Fibrous materials, prevalent in biological tissues and engineered composites, undergo remodeling in response to mechanical loads, leading to plastic changes in fiber orientation. A previously developed continuum model describes this remodeling process. Building on that framework, the present study examines the extreme behaviors of such materials. Analytical results for the homogeneous response under tensile loading reveal three distinct classes: in class (A), fibers asymptotically approach a specific angle; in class (B), fibers align perpendicularly to the load direction; and in class (C), fibers align either with the load direction or perpendicularly, depending on their initial orientation. Numerical simulations are employed to analyze the non-homogeneous material response in a standard tensile test, demonstrating how differences in behavior arise from the material class and the initial fiber orientation distribution. This investigation focuses on the extreme behaviors of material classes (A) and (C), emphasizing phase segregation and transitions between auxetic and non-auxetic behavior. Full article
(This article belongs to the Special Issue Advances in Modelling and Simulation of Materials in Applied Sciences)
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13 pages, 3445 KiB  
Article
Evaluating the Role of Unit Cell Multiplicity in the Acoustic Response of Phononic Crystals Using Laser-Plasma Sound Sources
by Emmanouil Kaniolakis Kaloudis, Konstantinos Kaleris, Nikos Aravantinos-Zafiris, Michael Sigalas, Dionysios T. G. Katerelos, Vasilis Dimitriou, Makis Bakarezos, Michael Tatarakis and Nektarios A. Papadogiannis
Materials 2025, 18(6), 1251; https://doi.org/10.3390/ma18061251 - 12 Mar 2025
Viewed by 560
Abstract
Acoustic metamaterials and phononic crystals are progressively consolidating as an important technology that is expected to significantly impact the science and industry of acoustics in the coming years. In this work, the impact of unit cell multiplicity on the spectral features of the [...] Read more.
Acoustic metamaterials and phononic crystals are progressively consolidating as an important technology that is expected to significantly impact the science and industry of acoustics in the coming years. In this work, the impact of unit cell multiplicity on the spectral features of the acoustic response of phononic crystals is systematically studied using the recently demonstrated laser-plasma sound source characterization method. Specifically, by exploiting the advantages of this method, the impact of the number of repeated unit cells on the depth of the phononic band gaps and the passband spectral features across the entire audible range is demonstrated. These experimental findings are supported by specially developed computational simulations accounting for the precise structural characteristics of the studied phononic crystals and are analysed to provide a phenomenological understanding of the underlying physical mechanism. It is shown that by increasing the unit cell multiplicity, the bandgaps deepen and the number of resonant peaks in the crystal transmission zones increases. The resonant mode shapes are computationally investigated and interpreted in terms of spherical harmonics. This study highlights the tunability and design flexibility of acoustic components using phononic crystals, opening new paths towards applications in the fields of sound control and noise insulation. Full article
(This article belongs to the Special Issue Advances in Modelling and Simulation of Materials in Applied Sciences)
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17 pages, 34339 KiB  
Article
Prediction and Optimization of the Long-Term Fatigue Life of a Composite Hydrogen Storage Vessel Under Random Vibration
by Xiaoshuang Xiong, Wentao Wang, Xiang Li, Fei Fan, Jiacheng Zhou and Mingzhang Chen
Materials 2025, 18(3), 712; https://doi.org/10.3390/ma18030712 - 6 Feb 2025
Viewed by 721
Abstract
A composite hydrogen storage vessel (CHSV) is one key component of the hydrogen fuel cell vehicle, which always suffers random vibration during transportation, resulting in fatigue failure and a reduction in service life. In this paper, firstly, the free and constrained modes of [...] Read more.
A composite hydrogen storage vessel (CHSV) is one key component of the hydrogen fuel cell vehicle, which always suffers random vibration during transportation, resulting in fatigue failure and a reduction in service life. In this paper, firstly, the free and constrained modes of CHSV are experimentally studied and numerically simulated. Subsequently, the random vibration simulation of CHSV is carried out to predict the stress distribution, while Steinberg’s method and Dirlik’s method are used to predict the fatigue life of CHSV based on the results of stress distribution. In the end, the optimization of ply parameters of the composite winding layer was conducted to improve the stress distribution and fatigue life of CHSV. The results show that the vibration pattern and frequency of the free and constrained modes of CHSV obtained from the experiment tests and the numerical predictions show a good agreement. The maximum difference in the value of the vibration frequency of the free and constrained modes of CHSV from the FEA and experiment tests are, respectively, 8.9% and 8.0%, verifying the accuracy of the finite element model of CHSV. There is no obvious difference between the fatigue life of the winding layer and the inner liner calculated by Steinberg’s method and Dirlik’s method, indicating the accuracy of FEA of fatigue life in the software Fe-safe. Without the optimization, the maximum stresses of the winding layer and the inner liner are found to be near the head section by 469.4 MPa and 173.0 MPa, respectively, and the numbers of life cycles of the winding layer and the inner liner obtained based on the Dirlik’s method are around 1.66 × 106 and 3.06 × 106, respectively. Through the optimization of ply parameters of the composite winding layer, the maximum stresses of the winding layer and the inner liner are reduced by 66% and 85%, respectively, while the numbers of life cycles of the winding layer and the inner liner both are increased to 1 × 107 (high cycle fatigue life standard). The results of the study provide theoretical guidance for the design and optimization of CHSV under random vibration. Full article
(This article belongs to the Special Issue Advances in Modelling and Simulation of Materials in Applied Sciences)
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26 pages, 178542 KiB  
Article
Numerical Simulation of Compressive Testing of Sandwich Structures with Novel Triply Periodic Minimal Surface Cores
by Alexandru Vasile, Dan Mihai Constantinescu, Andrei Ioan Indreș, Iulian Constantin Coropețchi, Ștefan Sorohan and Dragoş Alexandru Apostol
Materials 2025, 18(2), 260; https://doi.org/10.3390/ma18020260 - 9 Jan 2025
Viewed by 850
Abstract
Sandwich structures with triply periodic minimal surface (TPMS) cores have garnered research attention due to their potential to address challenges in lightweight solutions, high-strength designs, and energy absorption capabilities. This study focuses on performing finite element analyses (FEAs) on eight novel TPMS cores [...] Read more.
Sandwich structures with triply periodic minimal surface (TPMS) cores have garnered research attention due to their potential to address challenges in lightweight solutions, high-strength designs, and energy absorption capabilities. This study focuses on performing finite element analyses (FEAs) on eight novel TPMS cores and one stochastic topology. It presents a method of analysis obtained through implicit modeling in Ansys simulations and examines whether the results obtained differ from a conventional method that uses a non-uniform rational B-spline (NURBS) approach. The study further presents a sensitivity analysis and a qualitative analysis of the meshes and four material models are evaluated to find the best candidate for polymeric parts created by additive manufacturing (AM) using a stereolithography (SLA) method. The FEA results from static and explicit simulations are compared with experimental data and while discrepancies are identified in some of the specimens, the failure mechanism of the proposed topologies can generally be estimated without the need for an empirical investigation. Results suggest that implicit modeling, while more computationally expensive, is as accurate as traditional methods. Additionally, insights into numerical simulations and optimal input parameters are provided to effectively validate structural designs for sandwich-type engineering applications. Full article
(This article belongs to the Special Issue Advances in Modelling and Simulation of Materials in Applied Sciences)
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11 pages, 3211 KiB  
Article
Theoretical and Experimental Research on the Short-Range Structure in Gallium Melts Based on the Wulff Cluster Model
by Chun Wang, Minghao Hua, Luyao Wang, Shenglong Wang, Jinlong Liu, Rong Liu, Xuelei Tian and Xiaohang Lin
Materials 2025, 18(1), 133; https://doi.org/10.3390/ma18010133 - 31 Dec 2024
Cited by 1 | Viewed by 672
Abstract
In this paper, the short-range ordering structures of Ga melts has been investigated using the Wulff cluster model (WCM). The structures with a Wulff shape outside and crystal symmetry inside have been derived as the equivalent system to describe the short-range-order (SRO) distribution [...] Read more.
In this paper, the short-range ordering structures of Ga melts has been investigated using the Wulff cluster model (WCM). The structures with a Wulff shape outside and crystal symmetry inside have been derived as the equivalent system to describe the short-range-order (SRO) distribution of the Ga melts. It is observed that the simulated HTXRD patterns of the Ga WCM are in excellent agreement with the experimental data at various temperatures (523 K, 623 K, and 723 K). This agreement includes first and second peak positions, widths, and relative intensities of patterns, particularly at temperatures significantly above the melting point. A minor deviation in the second peak position has been observed at 523 K, attributed to the starting of the pre-nucleation stage. These findings demonstrate that the WCM can effectively describe the SRO structure in melt systems exhibiting a certain extent of covalency. Full article
(This article belongs to the Special Issue Advances in Modelling and Simulation of Materials in Applied Sciences)
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29 pages, 16855 KiB  
Article
Crashworthiness Performance and Multi-Objective Optimization of Bi-Directional Corrugated Tubes under Quasi-Static Axial Crushing
by Liuxiao Zou, Xin Wang, Ruojun Wang, Xin Huang, Menglei Li, Shuai Li, Zengyan Jiang and Weilong Yin
Materials 2024, 17(16), 3958; https://doi.org/10.3390/ma17163958 - 9 Aug 2024
Viewed by 1502
Abstract
Longitudinal corrugated tubes (LCTs) exhibit stable platform force under axial compression but have low specific energy absorption. Conversely, circumferential corrugated tubes (CCTs) offer higher specific energy absorption but with unstable platform force. To overcome these limitations, this paper introduces a novel bi-directional corrugated [...] Read more.
Longitudinal corrugated tubes (LCTs) exhibit stable platform force under axial compression but have low specific energy absorption. Conversely, circumferential corrugated tubes (CCTs) offer higher specific energy absorption but with unstable platform force. To overcome these limitations, this paper introduces a novel bi-directional corrugated tube (BCT) that amalgamates the strengths of both the CCT and LCT while mitigating their weaknesses. The BCT is formed by rolling a bi-directional corrugated structure into a circular tubular form. Numerical simulations of the BCT closely align with experimental results. The study further examines the influence of discrete parameters on the BCT’s performance through simulations and identifies the tube’s optimal design using the integral entropy TOPSIS method. A full factorial experimental approach is then employed to investigate the impact of radial amplitude, axial amplitude, and neutral surface diameter on the crushing behavior of the BCT, comparing it with the CCT and LCT. The results reveal that increasing Ai enhances the axial resistance of the structure, while increasing Aj reduces the buckling effect, resulting in a higher specific energy absorption and lower ultimate load capacity for the BCT compared to the CCT and LCT. A simultaneous multi-objective optimization of the CCT, LCT, and BCT confirms that the BCT offers superior specific energy absorption and ultimate load capacity. The optimal configuration parameters for the BCT have been determined, providing significant insights for practical applications in crashworthiness engineering. Full article
(This article belongs to the Special Issue Advances in Modelling and Simulation of Materials in Applied Sciences)
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18 pages, 7815 KiB  
Article
Finite Element Simulation and Microstructural Analysis of Roll Forming for DP590 High-Strength Dual-Phase Steel Wheel Rims
by Jingwen Song, Jun Lan, Lisong Zhu, Zhengyi Jiang, Zhiqiang Zhang, Jian Han and Cheng Ma
Materials 2024, 17(15), 3795; https://doi.org/10.3390/ma17153795 - 1 Aug 2024
Cited by 3 | Viewed by 1386
Abstract
In this study, finite element (FE) simulation by the software Abaqus was relied on to investigate the roll forming process of a wheel rim made of an innovative dual-phase steel, i.e., DP590, after flash butt welding (FBW). In the simulation, an FE model [...] Read more.
In this study, finite element (FE) simulation by the software Abaqus was relied on to investigate the roll forming process of a wheel rim made of an innovative dual-phase steel, i.e., DP590, after flash butt welding (FBW). In the simulation, an FE model was generated, including the design of the dies for flaring, three-roll forming, and expansion, and detailed key processing parameters based on practical production of the selected DP590. Combined with the microstructures and properties of the weld zone (WZ) and heat-affected zones (HAZs) after FBW, the distribution of stress/strain and the change in thickness of the base metal (BM), WZ and HAZs were analyzed, and compared in the important stages of roll forming. Theoretically, the variation in the microstructure and the corresponding stress–strain behaviors of the BM, WZ, and HAZs after FBW have led to the thickness reduction of DP590 that originated from softening behaviors occurring at the region of subcritical HAZs (SCHAZs), and a small amount of tempered martensite has evidently reduced the hardness and strength of the SCHAZ. Meanwhile, the distribution of stress/strain has been influenced to some extent. Further, the study includes the influence of the friction coefficient on the forming quality of the wheel rim to guarantee the simulation accuracy in practical applications. In sum, the dual-phase steel has to be carefully applied to the wheel rim, which needs to experience the processes of FBW and roll forming, focusing on the performance of SCHAZs. Full article
(This article belongs to the Special Issue Advances in Modelling and Simulation of Materials in Applied Sciences)
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