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Multiscale Modeling and Characterization Technique of Advanced Nanostructured Materials for...
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Multiscale Modeling and Characterization Technique of Advanced Nanostructured Materials for Extreme Service

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".

Deadline for manuscript submissions: 20 August 2025 | Viewed by 4550

Special Issue Editors

Dr. Hai Huang

E-Mail Website
Guest Editor
School of Physics, Zhengzhou University, Zhengzhou 450052, China
Interests: multiscale simulations; nanocomposites; radiation tolerance; mechanical behavior; radiation shielding
Special Issues, Collections and Topics in MDPI journals
Dr. Feida Chen

E-Mail Website
Guest Editor
Department of Nuclear Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 211106, China
Interests: radiation defects evolution; interaction between radiation defects and interfaces; physical mechanics; high-entropy alloy; additive manufacturing

Special Issue Information

Dear Colleagues,

We are thrilled to announce the Special Issue on "Multiscale Modeling and Characterization Technique of Advanced Nanostructured Materials for Extreme Service." This issue aims to gather pioneering research that tackles the multifaceted challenges in the design, simulation, and characterization of advanced nanostructured materials subjected to extreme conditions. With the rapid development in nanotechnology, it is crucial to adopt sophisticated multiscale modeling and advanced characterization techniques to understand and enhance the performance of these materials.

This Special Issue will focus on the latest innovations in multiscale modeling, bridging the gap between macroscopic material behavior and nanoscale phenomena. Researchers are invited to contribute original articles, reviews, and case studies that explore novel computational methods, experimental techniques, and their applications in real-world scenarios. Furthermore, we are calling for contributions that integrate machine learning techniques with multiscale modeling to push the boundaries of materials science. Topics of interest include, but are not limited to, the following:

  1. Multiscale Numerical Simulations: advanced simulations that integrate different scales of material behavior to predict performance under extreme conditions.
  2. Experimental Characterization Techniques: cutting-edge methods for analyzing the structural and mechanical properties of nanomaterials.
  3. Interdisciplinary Approaches: collaborative studies that combine insights from materials science, physics, engineering, and computational science.
  4. Machine Learning Applications: innovative uses of machine learning to enhance modeling and characterization processes.

We encourage submissions that highlight how these advanced techniques can lead to the development of materials capable of withstanding extreme environmental conditions, such as radiation exposure, high temperatures, pressures, and corrosive environments. By contributing to this Special Issue, researchers will not only showcase their innovative work but also collaborate with leading experts to push the boundaries of materials science. Join us in this exciting venture to advance the field of nanostructured materials and make significant contributions to science and industry.

Dr. Hai Huang
Dr. Feida Chen
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. Nanomaterials 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 2900 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 modeling
  • nanostructured materials
  • advanced materials
  • extreme environments
  • machine learning
  • material characterization
  • finite element analysis
  • atomistic simulation
  • Monte Carlo method

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

Published Papers (5 papers)

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Research

15 pages, 4014 KiB  
Article
Micro-Defects-Related Low Cycle Fatigue Mechanical Model of the Nuclear-Grade S30408 Stainless Steel
by Huiping Liu, Mingkun Xiao, Jiannan Hao, Xinjie Ma, Ni Jiang, Qing Peng and Chao Ye
Nanomaterials 2025, 15(1), 71; https://doi.org/10.3390/nano15010071 - 5 Jan 2025
Viewed by 588
Abstract
Continuous and interrupted low cycle fatigue tests were conducted on nuclear-grade S30408 stainless steel under different stress conditions at room temperature. Vickers hardness testing and microstructure characterization were performed on the fatigue samples with different fatigue states. The evolutionary mechanism of the microstructure [...] Read more.
Continuous and interrupted low cycle fatigue tests were conducted on nuclear-grade S30408 stainless steel under different stress conditions at room temperature. Vickers hardness testing and microstructure characterization were performed on the fatigue samples with different fatigue states. The evolutionary mechanism of the microstructure defects in materials under fatigue cyclic loading was discussed. The traditional Basquin formula was used to predict the fatigue life of these fatigue samples. At the same time, a quantitative mechanical model related to the characteristic micro-defects parameter KAM and the Vickers hardness (Hv) was established for the S30408 stainless steel during the low cycle fatigue damage process, and the prediction accuracy of the Vickers hardness is greater than 90%, which is significant and useful for the fatigue life prediction of the 304 stainless steels used in nuclear systems and the safe operation of the reactors. Full article
(This article belongs to the Special Issue Multiscale Modeling and Characterization Technique of Advanced Nanostructured Materials for Extreme Service)
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18 pages, 10648 KiB  
Article
The Impact of Laser Irradiation on Thin ZrN Films Deposited by Pulsed DC Magnetron Sputtering
by Ameena Nazneen, Penghui Lei and Di Yun
Nanomaterials 2024, 14(24), 1999; https://doi.org/10.3390/nano14241999 - 13 Dec 2024
Viewed by 600
Abstract
Transition metal nitrides have extensive applications, including magnetic storage devices, hardware resistance coatings, and low-temperature fuel cells. This study investigated the structural, electrical, and mechanical properties of thin zirconium nitride (ZrN) films by examining the effects of laser irradiation times. Thin ZrN films [...] Read more.
Transition metal nitrides have extensive applications, including magnetic storage devices, hardware resistance coatings, and low-temperature fuel cells. This study investigated the structural, electrical, and mechanical properties of thin zirconium nitride (ZrN) films by examining the effects of laser irradiation times. Thin ZrN films were deposited on glass substrates using pulsed DC magnetron sputtering and irradiated with a diode laser for 6 and 10 min. Characterization was performed using X-ray diffraction (XRD), scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), nanoindentation, and four-point probe techniques. Extended laser irradiation times resulted in increased numbers of peaks on XRD analysis, indicating enhanced crystalline behavior of thin ZrN film. SEM analysis revealed surface voids, while HRTEM showed nanostructured ZrN with uniform plane orientation. The electrical properties of the thin ZrN film improved with extended laser irradiation, as demonstrated by a reduction in sheet resistance from 0.43 × 109 Ω to 0.04 × 109 Ω. Additionally, nanoindentation tests revealed an increase in hardness, rising from 8.91 GPa to 9.36 GPa. Full article
(This article belongs to the Special Issue Multiscale Modeling and Characterization Technique of Advanced Nanostructured Materials for Extreme Service)
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16 pages, 6075 KiB  
Article
A Comparative Study of Neutron Shielding Performance in Al-Based Composites Reinforced with Various Boron-Containing Particles for Radiotherapy: A Monte Carlo Simulation
by Shiyan Yang, Yupeng Yao, Hanlong Wang and Hai Huang
Nanomaterials 2024, 14(21), 1696; https://doi.org/10.3390/nano14211696 - 23 Oct 2024
Viewed by 1062
Abstract
This study aimed to assess and compare the shielding performance of boron-containing materials for neutrons generated in proton therapy and used in boron neutron capture therapy (BNCT). Five composites, including AlB2, Al-B4C, Al-TiB2, Al-BN, and Al-TiB2 [...] Read more.
This study aimed to assess and compare the shielding performance of boron-containing materials for neutrons generated in proton therapy and used in boron neutron capture therapy (BNCT). Five composites, including AlB2, Al-B4C, Al-TiB2, Al-BN, and Al-TiB2-BN, were selected as shielding materials, with concrete used as a benchmark. The mass fraction of boron compounds in these materials ranged from 10% to 50%. The Monte Carlo toolkit Geant4 was employed to calculate shielding parameters, including neutron ambient dose equivalent, dose values, and macroscopic cross-section. Results indicated that, compared to concrete, these boron-containing materials more effectively absorb thermal neutrons. When the boron compound exceeds 30 wt.%, these materials exhibit better shielding performance than concrete of the same thickness for neutrons generated by protons. For a given material, its shielding capability increases with boron content. Among the five materials when the material thickness and boron compound content are the same, the shielding performance for neutrons generated by protons, from best to worst, is as follows: Al-TiB2, Al-B4C, AlB2, Al-TiB2-BN, and Al-BN. For BNCT, the shielding performance from best to worst is in the following order: Al-B4C, AlB2, Al-TiB2, Al-TiB2-BN, and Al-BN. The results of this study provide references and guidelines for the selection and optimization of neutron shielding materials in proton therapy and BNCT facilities. Full article
(This article belongs to the Special Issue Multiscale Modeling and Characterization Technique of Advanced Nanostructured Materials for Extreme Service)
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11 pages, 6102 KiB  
Article
Microstructure Evolution of the Interface in SiCf/TiC-Ti3SiC2 Composite under Sequential Xe-He-H Ion Irradiation and Annealing Process
by Penghui Lei, Qing Chang, Mingkun Xiao, Chao Ye, Pan Qi, Fangjie Shi, Yuhua Hang, Qianwu Li and Qing Peng
Nanomaterials 2024, 14(20), 1629; https://doi.org/10.3390/nano14201629 - 11 Oct 2024
Cited by 1 | Viewed by 868
Abstract
A new type of SiCf/TiC-Ti3SiC2 composite was prepared by the Spark Plasma Sintering (SPS) method in this work. The phase transformation and interface cracking of this composite under ion irradiation (single Xe, Xe + He, and Xe + [...] Read more.
A new type of SiCf/TiC-Ti3SiC2 composite was prepared by the Spark Plasma Sintering (SPS) method in this work. The phase transformation and interface cracking of this composite under ion irradiation (single Xe, Xe + He, and Xe + He + H ions) and subsequent annealing were analyzed using transmission electron microscopy (TEM), mainly focusing on the interface regions. Xe ion irradiation resulted in the formation of high-density stacking faults in the TiC coatings and the complete amorphization of SiC fibers. The implanted H ions exacerbated interface coarsening. After annealing at 900 °C for 2 h, the interface in the Xe + He + H ion-irradiated samples was seriously damaged, resulting in the formation of large bubbles and cracks. This damage occurred because the H atoms reduced the surface free energy, thereby promoting the nucleation and growth of bubbles. Due to the absorption effect of the SiCf/TiC interface on defects, the SiC fiber areas near the interface recovered back to the initial nano-polycrystalline structure after annealing. Full article
(This article belongs to the Special Issue Multiscale Modeling and Characterization Technique of Advanced Nanostructured Materials for Extreme Service)
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12 pages, 3083 KiB  
Article
The Influence of Grain Size on Microstructure Evolution in CeO2 under Xenon Ion Irradiation
by Penghui Lei, Xiaoyu Ji, Jie Qiu, Jiaxuan Si, Tao Peng, Changqing Teng and Lu Wu
Nanomaterials 2024, 14(18), 1498; https://doi.org/10.3390/nano14181498 - 15 Sep 2024
Cited by 2 | Viewed by 835
Abstract
Large-grained UO2 is considered a potential accident-tolerant fuel (ATF) due to its superior fission gas retention capabilities. Irradiation experiments for cerium dioxide (CeO2), used as a surrogate fuel, is a common approach for evaluating the performance of UO2. [...] Read more.
Large-grained UO2 is considered a potential accident-tolerant fuel (ATF) due to its superior fission gas retention capabilities. Irradiation experiments for cerium dioxide (CeO2), used as a surrogate fuel, is a common approach for evaluating the performance of UO2. In this work, spark plasma sintered CeO2 pellets with varying grain sizes (145 nm, 353 nm, and 101 μm) and a relative density greater than 93.83% were irradiated with 4 MeV Xe ions at a fluence of 2 × 1015 ions/cm2 at room temperature, followed by annealing at 600 °C for 3 h. Microstructure, including dislocation loops and bubble morphology of the irradiated samples, has been characterized. The average size of dislocation loops increases with increasing grain size. Large-sized dislocation loops are absent near the grain boundary because the boundary absorbs surrounding defects and prevents the dislocation loops from coalescing and expanding. The distribution of bubbles within the grain is uniform, whereas the large-sized and irregularly shaped xenon bubbles observed in the small grain exhibit pipe diffusion along the grain boundaries. The bubble diameter in the large-grained pellet is the smallest. As the grain size increases, the volumetric swelling of the irradiated pellets decreases while the areal density of Xe bubbles increases. Elemental segregation, which tends to occur at dislocation loops and grain boundaries, has been analyzed. Large-grained CeO2 pellet with lower-density grain boundaries exhibits better resistance to volumetric swelling and elemental segregation, suggesting that large-grained UO2 pellets could serve as a potential ATF. Full article
(This article belongs to the Special Issue Multiscale Modeling and Characterization Technique of Advanced Nanostructured Materials for Extreme Service)
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