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Advances in Computation and Modeling of Materials Mechanics (2nd Edition)
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Advances in Computation and Modeling of Materials Mechanics (2nd Edition)

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

Deadline for manuscript submissions: 20 September 2026 | Viewed by 770

Special Issue Editor

Dr. Hai Huang

E-Mail Website
Guest Editor
Key Laboratory of Material Physics, Ministry of Education, School of Physics, Zhengzhou University, Zhengzhou 450052, China
Interests: multiscale simulations; alloys and composites; ion beam irradiation; material characterization
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The Special Issue “Advances in Computation and Modeling of Materials Mechanics (2nd Edition)” aims to explore the forefront of research in the field of advanced material mechanics using theoretical computation and simulation techniques. This Special Issue focuses on investigating the mechanical behavior and properties of advanced materials at different scales, which have significant implications for various industries and applications, including aerospace, nuclear, automotive, and structural engineering. Therefore, the topics covers a wide range of research areas, including but not limited to the following: (1) Development and application of computational models and simulation methods for analyzing the mechanical properties of advanced materials; (2) Investigation of the mechanical response of advanced materials under different loading conditions, such as tensile, compressive, and shear forces; (3) Exploration of the relationships between the microstructure and mechanical properties of advanced materials; (4) Study of the effects of various factors, such as grain boundaries, defects, and interfaces, on the mechanical behavior of advanced materials; (5) Advancements in computational techniques for modeling and simulating the mechanical phenomena at different scales. The research published in this Special Issue will contribute to a deeper understanding of the mechanical behavior of advanced materials, facilitate the design and development of advanced materials with tailored properties, and foster interdisciplinary collaborations among researchers in the areas of materials science, nanotechnology, and computational mechanics. Original research papers, state-of-the-art reviews, communications, and discussions are welcomed.

Dr. Hai Huang
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 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

  • advanced alloys
  • nanocomposites and nanomaterials
  • nanostructured structure-property correlations
  • mechanical properties
  • microstructure evolution
  • modeling and simulations
  • machine learning in materials science

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Published Papers (1 paper)

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Research

12 pages, 3683 KB  
Article
Molecular Dynamics Study of Defect Evolution in Inconel 617 Alloy Under Successive Cascade Irradiation
by Jiwei Lin, Tianyi Hu, Xu Yu, Hai Huang, Yang Ding and Junqiang Lu
Materials 2026, 19(4), 732; https://doi.org/10.3390/ma19040732 - 13 Feb 2026
Viewed by 469
Abstract
Inconel 617 (IN617) is a promising structural material for advanced nuclear systems such as heat pipe-cooled reactors, but its fundamental defect evolution under neutron irradiation remains poorly understood. This study employs classical molecular dynamics simulations to investigate the atomic-scale irradiation damage mechanisms in [...] Read more.
Inconel 617 (IN617) is a promising structural material for advanced nuclear systems such as heat pipe-cooled reactors, but its fundamental defect evolution under neutron irradiation remains poorly understood. This study employs classical molecular dynamics simulations to investigate the atomic-scale irradiation damage mechanisms in a representative Ni–Cr–Co ternary model of IN617 under successive displacement cascades. The results reveal a near-linear accumulation of Frenkel pairs with dose, with the count increasing by a factor of approximately 24 from the first to the 75th cascade. A critical finding is the stark asymmetry in defect kinetics: interstitials rapidly coalesce into large clusters (with 88.4% of interstitials found in clusters of ≥ 2 atoms after 75 cascades), while vacancies remain predominantly isolated (constituting 68.8% of all vacancy defects). This disparity directly governs microstructural evolution, as interstitial cluster growth drives dislocation loop nucleation, leading to a linear rise in dislocation density to a saturated value of approximately 4.5 × 10−4 Å−2. The saturated dislocation structure subsequently undergoes continuous reorganization through reactions between partial dislocations. These insights demonstrate that irradiation hardening in IN617 under simulated conditions is governed primarily by interstitial-type defect clustering, providing a crucial mechanistic basis for assessing its performance in radiation environments. Full article
(This article belongs to the Special Issue Advances in Computation and Modeling of Materials Mechanics (2nd Edition))
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