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Multiscale Simulation and Properties of Advanced Materials: Microstructure Evolution and Mechanical Analysis

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

Deadline for manuscript submissions: 20 October 2026 | Viewed by 1185

Special Issue Editors

Prof. Dr. Lin Zhang

E-Mail Website
Guest Editor
Department of Engineering Mechanics, School of Civil Engineering, 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, 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 articles, etc. This Special Issue aims to present the state-of-the-art progress on 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 emphasize that this Special Issue is highly inclusive. All studies contributing to the predictive design of advanced structural materials by numerical modeling are appreciated. It is our pleasure to invite you to submit a manuscript within the scope of this Special Issue. 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 250 words) can be sent to the Editorial Office for assessment.

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 (2 papers)

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18 pages, 7533 KB  
Article
Atomic-Scale Insights into Alloying-Induced Interfacial Stability, Adhesion, and Electronic Structure of Mg/Al3Y Interfaces
by Yunxuan Zhou, Liangjuan Gao, Quanhui Hou, Jun Tan and Zhao Ding
Materials 2026, 19(3), 562; https://doi.org/10.3390/ma19030562 - 30 Jan 2026
Viewed by 203
Abstract
This work aims to enhance the stability of the Mg/Al3Y interface through first-principles investigations of low-cost dopants. Density functional theory calculations were employed to systematically examine the bulk properties of Mg and Al3Y, as well as the structural stability, [...] Read more.
This work aims to enhance the stability of the Mg/Al3Y interface through first-principles investigations of low-cost dopants. Density functional theory calculations were employed to systematically examine the bulk properties of Mg and Al3Y, as well as the structural stability, electronic characteristics, and alloying element effects at the Mg(0001)/Al3Y(0001) interface. The calculated lattice parameters, elastic moduli, and phonon spectra demonstrate that both Mg and Al3Y are dynamically stable. Owing to the similar hexagonal symmetry and a small lattice mismatch (~1.27%), a low-strain semi-coherent Mg(0001)/(2 × 2)Al3Y(0001) interface can be constructed. Three representative interfacial stacking configurations (OT, MT, and HCP) were examined, among which the MT configuration exhibits significantly higher work of adhesion, indicating superior interfacial stability. Differential charge density and density of states analyses reveal pronounced charge transfer from Mg to Al/Y atoms and strong orbital hybridization, particularly involving Y-d states, which underpins the enhanced interfacial bonding. Furthermore, the segregation behavior and adhesion enhancement effects of typical alloying elements (Si, Ca, Ti, Mn, Cu, Zn, Zr, and Sn) were systematically evaluated. The results show that Mg-side interfacial sites, especially Mg2 and Mg3, are thermodynamically favored for segregation, with Zr and Ti exhibiting the strongest segregation tendency and the most significant improvement in interfacial adhesion. These findings provide fundamental insights into interfacial strengthening mechanisms and offer guidance for the alloy design of high-performance Mg-based composites. Full article
(This article belongs to the Special Issue Multiscale Simulation and Properties of Advanced Materials: Microstructure Evolution and Mechanical Analysis)
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22 pages, 2267 KB  
Article
Quantitative Depth Estimation in Lock-In Thermography: Modeling and Correction of Lateral Heat Conduction Effects
by Botao Ma, Shupeng Sun and Lin Zhang
Materials 2025, 18(22), 5247; https://doi.org/10.3390/ma18225247 - 20 Nov 2025
Viewed by 734
Abstract
Lock-in thermography is a widely used nondestructive testing technique for detecting subsurface defects in solid materials. In this study, one-dimensional analytical modeling and three-dimensional finite element simulations were combined to elucidate how lateral heat conduction influences quantitative depth estimation in titanium alloy material [...] Read more.
Lock-in thermography is a widely used nondestructive testing technique for detecting subsurface defects in solid materials. In this study, one-dimensional analytical modeling and three-dimensional finite element simulations were combined to elucidate how lateral heat conduction influences quantitative depth estimation in titanium alloy material using two inversion strategies: the blind frequency method and the phase difference method. Parametric analyses were conducted for defect radius-to-depth ratios ranging from 0.5 to 8 under various excitation frequencies. Results show that the blind frequency method can significantly underestimate defect depth with errors of up to 20.7% when the radius-to-depth ratio is as small as 0.5. To mitigate this bias, an exponential correction model was developed to compensate for lateral conduction effects, reducing the error to within ±5%. The accuracy of the phase difference method is found to depend jointly on defect depth, excitation frequency, and the ratio of defect radius to thermal diffusion length; estimation errors become negligible when this ratio exceeds 3. The novelty of this work lies in identifying lateral conduction as a key bias source and establishing a quantitative correction framework for the depth inversion based on the blind frequency method. The proposed approach is expected to enhance the accuracy of quantitative thermography for engineering applications. Full article
(This article belongs to the Special Issue Multiscale Simulation and Properties of Advanced Materials: Microstructure Evolution and Mechanical Analysis)
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