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A special issue of Journal of Composites Science (ISSN 2504-477X). This special issue belongs to the section "Composites Modelling and Characterization".

Deadline for manuscript submissions: 28 February 2025 | Viewed by 6327

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Special Issue Editor

Prof. Dr. Zhong Hu

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Guest Editor

Department of Mechanical Engineering, South Dakota State University, Brookings, SD, USA
Interests: multi-scale material modeling and characterization; design of composites and nano-composites; characterization of materials/composites/nanostructured thin films and coatings; mechanical strength evaluation and failure prediction; metal forming processing design/testing/modeling/optimization
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Special Issue Information

Dear Colleagues,

Given the rapid development of composite materials science and technology, there is a need to understand their structure, properties, and the integration of structure–property relationships in processing, design, and manufacturing. Traditional trial-and-error experimental approaches are time consuming and expensive. Theoretical analysis and computational modeling of composite materials at different scales is required in the context of increased accuracy in many engineering problems and applications. This Special Issue aims to bring together experts and researchers in theoretical and computational modeling of composite materials, covering topics such as the effects of the reinforcement staking sequence, ply orientation, agglomeration and dispersion of nanoparticles, surface treatment and the functionalization of reinforcements, interfacial interactions between matrix and reinforcement, delamination/debonding and failure, the volume fractions of constituents, the porosity level of composites, etc. This Special Issue also covers various research scales, such as macro-, micro-, nano-, and electronic structures, their macro-mechanics, nano-mechanics, interphase, physical and chemical interaction, and process modeling. It will also cover the interdisciplinary character of subjects and the possible development and use of composites in novel and specific applications.

Topics include but are not limited to:

Classical and high-performance advanced theories and multiscale approaches (including but not limited to quantum mechanics or ab initio modeling, molecular dynamics, meso-mechanics modeling, and finite element analysis).

Composite materials to be studied include but are not limited to continuous/discontinuous fiber-reinforced composites and laminates, nanoparticle or nanofiber modified composites, functionalized composites, carbon nanotubes (CNTs), graphene nanoplatelets, and innovative and advanced classes of composites.

Prof. Dr. Zhong Hu
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 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. Journal of Composites Science is an international peer-reviewed open access monthly 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 1800 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

quantum mechanics modeling
molecular dynamics
finite element analysis
computer modeling
multiscale modeling
theoretical analysis
composite materials
polymer composites
material properties
composites design

Published Papers (6 papers)

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Research

26 pages, 5545 KiB

Open AccessArticle

Simulation of the Dynamic Responses of Layered Polymer Composites under Plate Impact Using the DSGZ Model

by Huadian Zhang, Arunachalam M. Rajendran, Manoj K. Shukla, Sasan Nouranian, Ahmed Al-Ostaz, Steven Larson and Shan Jiang

J. Compos. Sci. 2024, 8(5), 159; https://doi.org/10.3390/jcs8050159 - 23 Apr 2024

Viewed by 355

Abstract

This paper presents a numerical study on the dynamic response and impact mitigation capabilities of layered ceramic–polymer–metal (CPM) composites under plate impact loading, focusing on the layer sequence effect. The layered structure, comprising a ceramic for hardness and thermal resistance, a polymer for energy absorption, and a metal for strength and ductility, is analyzed to evaluate its effectiveness in mitigating the impact loading. The simulations employed the VUMAT subroutine of DSGZ material models within Abaqus/Explicit to accurately represent the mechanical behavior of the polymeric materials in the composites. The VUMAT implementation incorporates the explicit time integration scheme and the implicit radial return mapping algorithm. A safe-version Newton–Raphson method is applied for numerically solving the differential equations of the

J_{2}

plastic flow theory. Analysis of the simulation results reveals that specific layer configurations significantly influence wave propagation, leading to variations in energy absorption and stress distribution within the material. Notably, certain layer sequences, such as P-C-M and C-P-M, exhibit enhanced impact mitigation with a superior ability to dissipate and redirect the impact energy. This phenomenon is tied to the interactions between the material properties of the ceramic, polymer, and metal, emphasizing the necessity of precise material characterization and enhanced understanding of the layer sequencing effect for optimizing composite designs for impact mitigation. The integration of empirical data with simulation methods provides a comprehensive framework for optimizing composite designs in high-impact scenarios. In the general fields of materials science and impact engineering, the current research offers some guidance for practical applications, underscoring the need for detailed simulations to capture the high-strain-rate dynamic responses of multilayered composites. Full article

(This article belongs to the Special Issue Theoretical and Computational Investigation on Composite Materials)

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15 pages, 2598 KiB

Open AccessArticle

Effects of Topological Parameters on Thermal Properties of Carbon Nanotubes via Molecular Dynamics Simulation

by Lida Najmi and Zhong Hu

J. Compos. Sci. 2024, 8(1), 37; https://doi.org/10.3390/jcs8010037 - 22 Jan 2024

Cited by 1 | Viewed by 1339

Abstract

Due to their unique properties, carbon nanotubes (CNTs) are finding a growing number of applications across multiple industrial sectors. These properties of CNTs are subject to influence by numerous factors, including the specific chiral structure, length, type of CNTs used, diameter, and temperature. In this topic, the effects of chirality, diameter, and length of single-walled carbon nanotubes (SWNTs) on the thermal properties were studied using the reverse non-equilibrium molecular dynamics (RNEMD) method and the Tersoff interatomic potential of carbon–carbon based on the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). For the shorter SWNTs, the effect of chirality on the thermal conductivity is more obvious than for longer SWNTs. Thermal conductivity increases with increasing chiral angle, and armchair SWNTs have higher thermal conductivity than that of zigzag SWNTs. As the tube length becomes longer, the thermal conductivity increases while the effect of chirality on the thermal conductivity decreases. Furthermore, for SWNTs with longer lengths, the thermal conductivity of zigzag SWNTs is higher than that of the armchair SWNTs. Thermal resistance at the nanotube–nanotube interfaces, particularly the effect of CNT overlap length on thermal resistance, was studied. The simulation results were compared with and in agreement with the experimental and simulation results from the literature. The presented approach could be applied to investigate the properties of other advanced materials. Full article

(This article belongs to the Special Issue Theoretical and Computational Investigation on Composite Materials)

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14 pages, 3621 KiB

Open AccessArticle

First Principle Study of Structural, Electronic, Optical Properties of Co-Doped ZnO

by Ahmed Soussi, Redouane Haounati, Abderrahim Ait hssi, Mohamed Taoufiq, Abdellah Asbayou, Abdeslam Elfanaoui, Rachid Markazi, Khalid Bouabid and Ahmed Ihlal

J. Compos. Sci. 2023, 7(12), 511; https://doi.org/10.3390/jcs7120511 - 07 Dec 2023

Viewed by 1325

Abstract

In this theoretical study, the electronic, structural, and optical properties of copper-doped zinc oxide (CZO) were investigated using the full-potential linearized enhanced plane wave method (FP-LAPW) based on the density functional theory (DFT). The Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ) was employed to enhance the accuracy of the electronic structure description. The introduction of copper atoms as donors in the ZnO resulted in a reduction in the material’s band gap from 2.82 eV to 2.72 eV, indicating enhanced conductivity. This reduction was attributed to the Co-3d intra-band transitions, primarily in the spin-down configuration, leading to increased optical absorption in the visible range. The Fermi level of the pure ZnO shifted towards the conduction band, indicating metal-like characteristics in the CZO. Additionally, the CZO nanowires displayed a significant blue shift in their optical properties, suggesting a change in the energy band structure. These findings not only contribute to a deeper understanding of the CZO’s fundamental properties but also open avenues for its potential applications in optoelectronic and photonic devices, where tailored electronic and optical characteristics are crucial. This study underscores the significance of computational techniques in predicting and understanding the behavior of doped semiconductors, offering valuable insights for the design and development of novel materials for advanced electronic applications. Full article

(This article belongs to the Special Issue Theoretical and Computational Investigation on Composite Materials)

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14 pages, 12851 KiB

Open AccessArticle

Mechanics and Crack Analysis of Irida Graphene Bilayer Composite: A Molecular Dynamics Study

by Jianyu Li, Mingjun Han, Shuai Zhao, Teng Li, Taotao Yu, Yinghe Zhang, Ho-Kin Tang and Qing Peng

J. Compos. Sci. 2023, 7(12), 490; https://doi.org/10.3390/jcs7120490 - 27 Nov 2023

Viewed by 1094

Abstract

In this paper, we conducted molecular dynamics simulations to investigate the mechanical properties of double-layer and monolayer irida graphene (IG) structures and the influence of cracks on them. IG, a new two-dimensional material comprising fused rings of 3-6-8 carbon atoms, exhibits exceptional electrical and thermal conductivity, alongside robust structural stability. We found the fracture stress of the irida graphene structure on graphene sheet exceeds that of the structure comprising solely irida graphene. Additionally, the fracture stress of bilayer graphene significantly surpasses that of bilayer irida graphene. We performed crack analysis in both IG and graphene and observed that perpendicular cracks aligned with the tensile direction result in decreased fracture stress as the crack length increases. Moreover, we found that larger angles in relation to the tensile direction lead to reduced fracture stress. Across all structures, 75° demonstrated the lowest stress and strain. These results offer valuable implications for utilizing bilayer and monolayer IG in the development of advanced nanoscale electronic devices. Full article

(This article belongs to the Special Issue Theoretical and Computational Investigation on Composite Materials)

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15 pages, 6451 KiB

Open AccessArticle

Atomic Insights into the Structural Properties and Displacement Cascades in Ytterbium Titanate Pyrochlore (Yb₂Ti₂O₇) and High-Entropy Pyrochlores

by M. Mustafa Azeem and Qingyu Wang

J. Compos. Sci. 2023, 7(10), 413; https://doi.org/10.3390/jcs7100413 - 05 Oct 2023

Viewed by 953

Abstract

Pyrochlore oxides (

A_{2} B_{2} O_{7})

are potential nuclear waste substrate materials due to their superior radiation resistance properties. We performed molecular dynamics simulations to study the structural properties and displacement cascades in ytterbium titanate pyrochlore ( [...] Read more.

Pyrochlore oxides (

A_{2} B_{2} O_{7})

{Yb}_{2} {Ti}_{2} O_{7}

) and high-entropy alloys (HEPy), e.g.,

YbYTiZr O_{7}

YbGdTiZr O_{7}

, and

{Yb}_{0.5} Y_{0.5} {Eu}_{0.5} {Gd}_{0.5} TiZr O_{7}

. We computed lattice constants (LC) (

a_{o}

) and threshold displacement energy (E_d). Furthermore, the calculation for

a_{o}

and ionic radius (

r_{i o n i c}

) were performed by substituting a combination of cations at the A and B sites of the original pyrochlore structure. Our simulation results have demonstrated that the lattice constant is proportional to the ionic radius, i.e.,

a_{o} α r_{i o n i c}

. Moreover, the effect of displacement cascades of recoils of energies 1 keV, 2 keV, 5 keV, and 10 keV in different crystallographic directions ([100], [110], [111]) was studied. The number of defects is found to be proportional to the energy of incident primary knock-on atoms (PKA). Additionally, the

E_{d}

of pyrochlore exhibits anisotropy. We also observed that HEPy has a larger

E_{d}

as compared with

{Yb}_{2} {Ti}_{2} O_{7}

. This establishes that

{Yb}_{2} {Ti}_{2} O_{7}

has characteristics of lower radiation damage resistance than HEPy. Our displacement cascade simulation result proposes that HEPy alloys have more tendency for trapping defects. This work will provide atomic insights into developing substrate materials for nuclear waste applications. Full article

(This article belongs to the Special Issue Theoretical and Computational Investigation on Composite Materials)

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26 pages, 35708 KiB

Open AccessArticle

Numerical Modeling of Single-Lap Shear Bond Tests for Composite-Reinforced Mortar Systems

by Rossana Dimitri, Martina Rinaldi, Marco Trullo and Francesco Tornabene

J. Compos. Sci. 2023, 7(8), 329; https://doi.org/10.3390/jcs7080329 - 14 Aug 2023

Viewed by 814

Abstract

The large demand of reinforcement systems for the rehabilitation of existing concrete and masonry structures, has recently increased the development of innovative methods and advanced systems where the structural mass and weight are reduced, possibly avoiding steel reinforcements, while using non-invasive and reversible reinforcements made of pre-impregnated fiber nets and mortars in the absence of cement, commonly known as composite-reinforced mortars (CRMs). To date, for such composite materials, few experimental studies have been performed. Their characterization typically follows the guidelines published by the Supreme Council of Public Works. In such a context, the present work aims at studying numerically the fracturing behavior of CRM single-lap shear tests by implementing a cohesive zone model and concrete damage plasticity, in a finite element setting. These specimens are characterized by the presence of a mortar whose mechanical behavior has been defined by means of an analytical approximation based on exponential or polynomial functions. Different fracturing modes are studied numerically within the CRM specimen, involving the matrix and reinforcement phases, as well as the substrate-to-CRM interface. Based on a systematic investigation, the proposed numerical modeling is verified to be a useful tool to predict the response of the entire reinforcement system, in lieu of more costly experimental tests, whose results could be useful for design purposes and could serve as reference numerical solutions for further analytical/experimental investigations on the topic. Full article

(This article belongs to the Special Issue Theoretical and Computational Investigation on Composite Materials)

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