Special Issues
Table of Content

Computational Analysis of Micro-Nano Material Mechanics and Manufacturing

Submission Deadline: 31 August 2025 (closed) View: 3004 Submit to Journal

Guest Editors

Prof. Qinghua Qin

Email: qinghua.qin@smbu.edu.cn

Affiliation: Institute of Advanced Interdisciplinary Technology, Shenzhen MSU-Bit University, Shenzhen, 518000, China

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Research Interests: Computational Mechanics; Finite and Boundary Element Method; Composite Materials; Nanomaterials and Nanomechanics; Additive Manufacturing


Prof. Wugui Jiang

Email: jiangwugui@nchu.edu.cn

Affiliation: School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang, 330000, China

Homepage:

Research Interests: Computational Mechanics; Finite and Boundary Element Method; Composite Materials; Nanomaterials and Nanomechanics


Summary

With the rapid advancements in computational techniques, including molecular dynamics simulations, finite element methods, and machine learning approaches, there is a growing opportunity to gain deeper insights into the behavior, design, and manufacturing processes of materials at micro- and nano-scales. The proposed special issue will focus on the advanced computational methods and their applications in the mechanics analysis and manufacturing of micro- and nano-scale materials.


This special issue will highlight cutting-edge computational approaches to address challenges in material mechanics and manufacturing at reduced scales. By bringing together leading research contributions, the issue will advance knowledge and provide valuable insights for both academia and industry working in micro- and nano-material science.


The special issue aims to cover the following areas (but is not limited to):

1. Computational modeling of mechanical properties in micro- and nano-materials.

2. Molecular dynamics and multiscale simulations for materials behavior.

3. Novel numerical techniques for micro-nano manufacturing processes.

4. Analysis of deformation, failure mechanisms, and phase transitions.

5. Design and optimization of micro- and nano-materials through simulations.

6. Machine learning and AI applications in micro-nano material mechanics.

7. Simulation of additive manufacturing and micro-fabrication processes.

8. Interfaces, surfaces, and structural evolution in micro-nano systems.


We aim to attract contributions from researchers in computational mechanics, materials science, and manufacturing engineering, as well as those developing novel algorithms and computational tools.


Keywords

Nanomaterials; Nanomechanics; Molecular dynamics; Manufacturing; Computational techniques

Published Papers


  • Open Access

    ARTICLE

    First-Principles Study on the Mechanical and Thermodynamic Properties of (NbZrHfTi)C High-Entropy Ceramics

    Yonggang Tong, Kai Yang, Pengfei Li, Yongle Hu, Xiubing Liang, Jian Liu, Yejun Li, Jingzhong Fang
    CMC-Computers, Materials & Continua, Vol.86, No.1, pp. 1-15, 2026, DOI:10.32604/cmc.2025.071890
    (This article belongs to the Special Issue: Computational Analysis of Micro-Nano Material Mechanics and Manufacturing)
    Abstract (NbZrHfTi)C high-entropy ceramics, as an emerging class of ultra-high-temperature materials, have garnered significant interest due to their unique multi-principal-element crystal structure and exceptional high-temperature properties. This study systematically investigates the mechanical properties of (NbZrHfTi)C high-entropy ceramics by employing first-principles density functional theory, combined with the Debye-Grüneisen model, to explore the variations in their thermophysical properties with temperature (0–2000 K) and pressure (0–30 GPa). Thermodynamically, the calculated mixing enthalpy and Gibbs free energy confirm the feasibility of forming a stable single-phase solid solution in (NbZrHfTi)C. The calculated results of the elastic stiffness constant indicate that the… More >

  • Open Access

    ARTICLE

    Mechanisms of Pore-Grain Boundary Interactions Influencing Nanoindentation Behavior in Pure Nickel: A Molecular Dynamics Study

    Chen-Xi Hu, Wu-Gui Jiang, Jin Wang, Tian-Yu He
    CMC-Computers, Materials & Continua, Vol.86, No.1, pp. 1-21, 2026, DOI:10.32604/cmc.2025.068655
    (This article belongs to the Special Issue: Computational Analysis of Micro-Nano Material Mechanics and Manufacturing)
    Abstract THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics (MD) simulations, with a particular focus on the novel interplay between crystallographic orientation, grain boundary (GB) proximity, and pore characteristics (size/location). This study compares single-crystal nickel models along [100], [110], and [111] orientations with equiaxed polycrystalline models containing 0, 1, and 2.5 nm pores in surface and subsurface configurations. Our results reveal that crystallographic anisotropy manifests as a 24.4% higher elastic modulus and 22.2% greater hardness in [111]-oriented single crystals compared to [100]. Pore-GB synergistic effects are found More >

  • Open Access

    ARTICLE

    Integrated Discrete Cell Complexes and Finite Element Analysis for Microstructure Topology Evolution during Severe Plastic Deformation

    Siying Zhu, Weijian Gao, Min Yi, Zhuhua Zhang
    CMC-Computers, Materials & Continua, Vol.85, No.1, pp. 657-679, 2025, DOI:10.32604/cmc.2025.068242
    (This article belongs to the Special Issue: Computational Analysis of Micro-Nano Material Mechanics and Manufacturing)
    Abstract Microstructure topology evolution during severe plastic deformation (SPD) is crucial for understanding and optimising the mechanical properties of metallic materials, though its prediction remains challenging. Herein, we combine discrete cell complexes (DCC), a fully discrete algebraic topology model—with finite element analysis (FEA) to simulate and analyse the microstructure topology of pure copper under SPD. Using DCC, we model the evolution of microstructure topology characterised by Betti numbers (, , ) and Euler characteristic (). This captures key changes in GBNs and topological features within representative volume elements (RVEs) containing several hundred grains during SPD-induced recrystallisation.… More >

  • Open Access

    REVIEW

    Research Progress and Applications of Carbon Nanotubes, Black Phosphorus, and Graphene-Based Nanomaterials: Insights from Computational Simulations

    Qinghua Qin
    CMC-Computers, Materials & Continua, Vol.85, No.1, pp. 1-39, 2025, DOI:10.32604/cmc.2025.067293
    (This article belongs to the Special Issue: Computational Analysis of Micro-Nano Material Mechanics and Manufacturing)
    Abstract Carbon nanotubes (CNTs), black phosphorus nanotubes (BPNTs), and graphene derivatives exhibit significant promise for applications in nano-electromechanical systems (NEMS), energy storage, and sensing technologies due to their exceptional mechanical, electrical, and thermal properties. This review summarizes recent advances in understanding the dynamic behaviors of these nanomaterials, with a particular focus on insights gained from molecular dynamics (MD) simulations. Key areas discussed include the oscillatory and rotational dynamics of double-walled CNTs, fabrication and stability challenges associated with BPNTs, and the emerging potential of graphyne nanotubes (GNTs). The review also outlines design strategies for enhancing nanodevice performance More >

  • Open Access

    REVIEW

    Large Language Model-Driven Knowledge Discovery for Designing Advanced Micro/Nano Electrocatalyst Materials

    Ying Shen, Shichao Zhao, Yanfei Lv, Fei Chen, Li Fu, Hassan Karimi-Maleh
    CMC-Computers, Materials & Continua, Vol.84, No.2, pp. 1921-1950, 2025, DOI:10.32604/cmc.2025.067427
    (This article belongs to the Special Issue: Computational Analysis of Micro-Nano Material Mechanics and Manufacturing)
    Abstract This review presents a comprehensive and forward-looking analysis of how Large Language Models (LLMs) are transforming knowledge discovery in the rational design of advanced micro/nano electrocatalyst materials. Electrocatalysis is central to sustainable energy and environmental technologies, but traditional catalyst discovery is often hindered by high complexity, fragmented knowledge, and inefficiencies. LLMs, particularly those based on Transformer architectures, offer unprecedented capabilities in extracting, synthesizing, and generating scientific knowledge from vast unstructured textual corpora. This work provides the first structured synthesis of how LLMs have been leveraged across various electrocatalysis tasks, including automated information extraction from literature,… More >

  • Open Access

    ARTICLE

    Directional Explosion of Finite Volume Water Confined in a Single-End-Opened CNT

    Jiahao Liu, Yuanyuan Kang, Kun Cai, Haiyan Duan, Jiao Shi
    CMC-Computers, Materials & Continua, Vol.84, No.2, pp. 2573-2586, 2025, DOI:10.32604/cmc.2025.066249
    (This article belongs to the Special Issue: Computational Analysis of Micro-Nano Material Mechanics and Manufacturing)
    Abstract The directional explosion behavior of finite volume water confined within nanochannels holds considerable potential for applications in precision nanofabrication and bioengineering. However, precise control of nanoscale mass transfer remains challenging in nanofluidics. This study examined the dynamic evolution of water clusters confined within a single-end-opened carbon nanotube (CNT) under pulsed electric field (EF) excitation, with a particular focus on the structural reorganization of hydrogen bond (H-bond) networks and dipole orientation realignment. Molecular dynamics simulations reveal that under the influence of pulsed EF, the confined water molecules undergo cooperative restructuring to maximize hydrogen bond formation through… More >

    Graphic Abstract

    Directional Explosion of Finite Volume Water Confined in a Single-End-Opened CNT

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