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Innovations in Modelling and Simulations: Bridging Microstructures to Macroscopic Properties...
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Innovations in Modelling and Simulations: Bridging Microstructures to Macroscopic Properties in Advanced Materials

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

Deadline for manuscript submissions: 20 June 2025 | Viewed by 2766

Special Issue Editors

Prof. Dr. Lin Zhang

E-Mail Website
Guest Editor
Department of Engineering Mechanics, Shandong University, Jinan 250061, China
Interests: nanoscale transport phenomena; thermal reflectance measurement; nondestructive evaluation
Special Issues, Collections and Topics in MDPI journals
Dr. Zhitong Bai

E-Mail Website
Guest Editor
Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48105, USA
Interests: multiscale simulation; material defects; potential energy landscape; MD simulation; high-entropy alloys
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

It is well known that the macroscopic properties of materials can be significantly affected by microstructure evolution, which can be induced by mechanical stresses, thermal loads, the bombardment of high-energy particles, and so on. This Special Issue aims to present the state-of-the-art progress of microstructure evolution and its connection with mechanical behavior and thermal properties. This Special Issue welcomes studies with multiscale simulation techniques such as atomic scale modeling, phase field modeling, the finite element method, fast Fourier-transform simulation, data-driven simulation, and image-based modeling. We are open to various types of advanced materials, including but not limited to advanced structural materials with point, line, and planar defects, nuclear materials after irradiation, and composites of polymer blends. Finally, we would like to stress that this Special Issue is highly inclusive. All studies contributing to the predictive design of advanced structural materials by numerical modeling will be appreciated. It is our pleasure to invite you to submit a manuscript within its scope. Full papers, communications, and reviews are all welcome.

Prof. Dr. Lin Zhang
Dr. Zhitong Bai
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

  • multiscale simulation
  • microstructures
  • mechanical behavior analysis
  • thermophysical properties
  • atomic scale modeling
  • data-driven simulation
  • image-based modeling
  • advanced structural materials
  • composite materials
  • advanced manufacturing and processing

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Published Papers (3 papers)

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Research

14 pages, 13110 KiB  
Article
Auxeticity Tuning by Nanolayer Inclusion Ordering in Hard Sphere Crystals
by Jakub W. Narojczyk, Krzysztof W. Wojciechowski, Jerzy Smardzewski and Konstantin V. Tretiakov
Materials 2024, 17(18), 4564; https://doi.org/10.3390/ma17184564 - 17 Sep 2024
Cited by 1 | Viewed by 616
Abstract
Designing a particular change in a system structure to achieve the desired elastic properties of materials for a given task is challenging. Recent studies of purely geometrical atomic models have shown that structural modifications on a molecular level can lead to interesting and [...] Read more.
Designing a particular change in a system structure to achieve the desired elastic properties of materials for a given task is challenging. Recent studies of purely geometrical atomic models have shown that structural modifications on a molecular level can lead to interesting and desirable elastic properties. Still, the result of such changes is usually difficult to predict. The present work concerns the impact of nanolayer inclusion ordering in hard sphere crystals on their elastic properties, with special attention devoted to their auxetic properties. Two sets of representative models, based on cubic crystals consisting of 6×6×6 unit cells of hard spheres and containing either neighboring or separated layers of spheres of another diameter, oriented orthogonally to the [001] direction, have been studied by Monte Carlo simulations in the isothermal–isobaric (NpT) ensemble. Their elastic constants have been evaluated using the Parinello–Rahman approach. The Monte Carlo simulations showed that introducing the layer inclusions into a pure face-centered cubic (FCC) structure leads to the system’s symmetry changes from cubic symmetry to tetragonal in both cases. Essential changes in the elastic properties of the systems due to layer ordering were found both for neighboring and separated inclusions. It has been found that the choice of a set of layer inclusions allows one to tune the auxetic properties in two crystallographic directions ([110][11¯0] and [101][1¯01]). In particular, this study revealed that the change in layer ordering (from six separated layers to six neighboring ones) allows for, respectively: (i) enhancing auxeticity of the system in the [101][1¯01] direction with almost loss of auxetic properties in the [110][11¯0] direction in the case of six separated layers, while (ii) in the case of six neighboring layers, keeping the auxetic properties in both auxetic directions independently of the size of spheres constituting inclusions. Full article
(This article belongs to the Special Issue Innovations in Modelling and Simulations: Bridging Microstructures to Macroscopic Properties in Advanced Materials)
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27 pages, 7312 KiB  
Article
Parametric Analysis of Critical Buckling in Composite Laminate Structures under Mechanical and Thermal Loads: A Finite Element and Machine Learning Approach
by Omar Shabbir Ahmed, Jaffar Syed Mohamed Ali, Abdul Aabid, Meftah Hrairi and Norfazrina Mohd Yatim
Materials 2024, 17(17), 4367; https://doi.org/10.3390/ma17174367 - 3 Sep 2024
Viewed by 955
Abstract
This research focuses on investigating the buckling strength of thin-walled composite structures featuring various shapes of holes, laminates, and composite materials. A parametric study is conducted to optimize and identify the most suitable combination of material and structural parameters, ensuring the resilience of [...] Read more.
This research focuses on investigating the buckling strength of thin-walled composite structures featuring various shapes of holes, laminates, and composite materials. A parametric study is conducted to optimize and identify the most suitable combination of material and structural parameters, ensuring the resilience of structure under both mechanical and thermal loads. Initially, a numerical approach employing the finite element method is used to design the C-section thin-walled composite structure. Later, various structural and material parameters like spacing ratio, opening ratio, hole shape, fiber orientation, and laminate sequence are systematically varied. Subsequently, simulation data from numerous cases are utilized to identify the best parameter combination using machine learning algorithms. Various ML techniques such as linear regression, lasso regression, decision tree, random forest, and gradient boosting are employed to assess their accuracy in comparison with finite element results. As a result, the simulation model showcases the variation in critical buckling load when altering the structural and material properties. Additionally, the machine learning models successfully predict the optimal critical buckling load under mechanical and thermal loading conditions. In summary, this paper delves into the study of the stability of C-section thin-walled composite structures with holes under mechanical and thermal loading conditions using finite element analysis and machine learning studies. Full article
(This article belongs to the Special Issue Innovations in Modelling and Simulations: Bridging Microstructures to Macroscopic Properties in Advanced Materials)
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14 pages, 2024 KiB  
Article
On Crossover Temperatures of Viscous Flow Related to Structural Rearrangements in Liquids
by Michael I. Ojovan and Dmitri V. Louzguine-Luzgin
Materials 2024, 17(6), 1261; https://doi.org/10.3390/ma17061261 - 8 Mar 2024
Cited by 4 | Viewed by 922
Abstract
An additional crossover of viscous flow in liquids occurs at a temperature Tvm above the known non-Arrhenius to Arrhenius crossover temperature (TA). Tvm is the temperature when the minimum possible viscosity value ηmin is attained, and the [...] Read more.
An additional crossover of viscous flow in liquids occurs at a temperature Tvm above the known non-Arrhenius to Arrhenius crossover temperature (TA). Tvm is the temperature when the minimum possible viscosity value ηmin is attained, and the flow becomes non-activated with a further increase in temperature. Explicit equations are proposed for the assessments of both Tvm and ηmin, which are shown to provide data that are close to those experimentally measured. Numerical estimations reveal that the new crossover temperature is very high and can barely be achieved in practical uses, although at temperatures close to it, the contribution of the non-activated regime of the flow can be accounted for. Full article
(This article belongs to the Special Issue Innovations in Modelling and Simulations: Bridging Microstructures to Macroscopic Properties in Advanced Materials)
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