Special Issue "Modeling and Experimental Characterization of Nanocomposite Materials"

A special issue of Nanomaterials (ISSN 2079-4991).

Deadline for manuscript submissions: closed (25 September 2019).

Special Issue Editor

Guest Editor
Assoc. Prof. Homayoun Hadavinia Website E-Mail
Director of Postgraduate Research Coordinator, School of Engineering and Environment, Kingston University London, Friars Avenue, London SW15 3DW, UK
Phone: (+44) 20 8417 4864
Interests: Polymer composite materials; Nanocomposites; Fatigue of polymer composites; Multiscale modeling

Special Issue Information

Dear Colleagues,

The possibilities to enhance the desired properties of composites by additive nanoscale secondary reinforcement attracted a large amount of interest, both in the research arena and in industrial applications. The research in this field has been oriented towards experimental, theoretical and numerical modeling. As a result, great progress has been made on many fronts, including manufacturing processes and scaling up; characterizing the interface between the additives and the matrix; functionalizing the nanoparticles to enhance the bonding with the matrix and better dispersion, characterizing the mechanical, thermal and electrical properties; and theoretical/computational analysis of nanocomposite responses under different types of loading, either embedded in the fiber composites or as a polymer nanocomposites.

This Special Issue will bring together researchers from different branches of science and engineering disciplines, working on experiments and modeling of nanocomposites into one volume. The Guest Editor welcomes papers dedicated to experimental, computational and theoretical aspects dealing with many important state-of-the-art technologies and methodologies regarding the synthesis, fabrication, characterization, properties, design, applications, and both finite element analysis and molecular dynamic simulations of nanocomposite materials and structures. Full papers covering novel topics, extending the frontiers of the science and technology of nanoreinforced composites are encouraged. Reviews covering topics of major interest will be also considered.

Assoc. Prof. Homayoun Hadavinia
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 papers will be 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 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 1600 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
  • Nanocomposites
  • Composites
  • Polymers
  • Nanoparticles

Published Papers (5 papers)

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Research

Open AccessArticle
Molecular Dynamics Simulation on Mechanical and Piezoelectric Properties of Boron Nitride Honeycomb Structures
Nanomaterials 2019, 9(7), 1044; https://doi.org/10.3390/nano9071044 - 21 Jul 2019
Abstract
Boron nitride honeycomb structure is a new three-dimensional material similar to carbon honeycomb, which has attracted a great deal of attention due to its special structure and properties. In this paper, the tensile mechanical properties of boron nitride honeycomb structures in the zigzag, [...] Read more.
Boron nitride honeycomb structure is a new three-dimensional material similar to carbon honeycomb, which has attracted a great deal of attention due to its special structure and properties. In this paper, the tensile mechanical properties of boron nitride honeycomb structures in the zigzag, armchair and axial directions are studied at room temperature by using molecular dynamics simulations. Effects of temperature and strain rate on mechanical properties are also discussed. According to the observed tensile mechanical properties, the piezoelectric effect in the zigzag direction was analyzed for boron nitride honeycomb structures. The obtained results showed that the failure strains of boron nitride honeycomb structures under tensile loading were up to 0.83, 0.78 and 0.55 in the armchair, zigzag and axial directions, respectively, at room temperature. These findings indicated that boron nitride honeycomb structures have excellent ductility at room temperature. Moreover, temperature had a significant effect on the mechanical and tensile mechanical properties of boron nitride honeycomb structures, which can be improved by lowering the temperature within a certain range. In addition, strain rate affected the maximum tensile strength and failure strain of boron nitride honeycomb structures. Furthermore, due to the unique polarization of boron nitride honeycomb structures, they possessed an excellent piezoelectric effect. The piezoelectric coefficient e obtained from molecular dynamics was 0.702   C / m 2 , which was lower than that of the monolayer boron nitride honeycomb structures, e = 0.79   C / m 2 . Such excellent piezoelectric properties and failure strain detected in boron nitride honeycomb structures suggest a broad prospect for the application of these new materials in novel nanodevices with ultrahigh tensile mechanical properties and ultralight-weight materials. Full article
(This article belongs to the Special Issue Modeling and Experimental Characterization of Nanocomposite Materials)
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Open AccessArticle
Graphene Surface Reinforcement of Iron
Nanomaterials 2019, 9(1), 59; https://doi.org/10.3390/nano9010059 - 04 Jan 2019
Cited by 2
Abstract
Graphene is an ideal material in the reinforcement of metal-matrix composites owing to its outstanding mechanical and physical properties. Herein, we have investigated the surface enhancement of iron via a computational nanoindentation process using molecular dynamics simulations. The findings of our study show [...] Read more.
Graphene is an ideal material in the reinforcement of metal-matrix composites owing to its outstanding mechanical and physical properties. Herein, we have investigated the surface enhancement of iron via a computational nanoindentation process using molecular dynamics simulations. The findings of our study show that graphene can enhance the critical yield strength, hardness and elastic modulus of the composite to different degrees with the change of the number of graphene layers. In the six tested models, the composite with trilayer graphene on the surface produces the strongest reinforcement, with an increased magnitude of 432.1% and 169.5% in the hardness and elastic modulus, respectively, compared with pure iron. Furthermore, it is revealed that high temperature could weaken the elastic bearing capacity of the graphene, resulting in a decrease on the elastic mechanical properties of the graphene/Fe composite. Full article
(This article belongs to the Special Issue Modeling and Experimental Characterization of Nanocomposite Materials)
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Open AccessArticle
Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study
Nanomaterials 2018, 8(12), 1059; https://doi.org/10.3390/nano8121059 - 16 Dec 2018
Cited by 2
Abstract
Quantum-mechanical calculations are applied to examine magnetic and electronic properties of phases appearing in binary Fe-Al-based nanocomposites. The calculations are carried out using the Vienna Ab-initio Simulation Package which implements density functional theory and generalized gradient approximation. The focus is on a disordered [...] Read more.
Quantum-mechanical calculations are applied to examine magnetic and electronic properties of phases appearing in binary Fe-Al-based nanocomposites. The calculations are carried out using the Vienna Ab-initio Simulation Package which implements density functional theory and generalized gradient approximation. The focus is on a disordered solid solution with 18.75 at. % Al in body-centered-cubic ferromagnetic iron, so-called α -phase, and an ordered intermetallic compound Fe 3 Al with the D0 3 structure. In order to reveal the impact of the actual atomic distribution in the disordered Fe-Al α -phase three different special quasi-random structures with or without the 1st and/or 2nd nearest-neighbor Al-Al pairs are used. According to our calculations, energy decreases when eliminating the 1st and 2nd nearest neighbor Al-Al pairs. On the other hand, the local magnetic moments of the Fe atoms decrease with Al concentration in the 1st coordination sphere and increase if the concentration of Al atoms increases in the 2nd one. Furthermore, when simulating Fe-Al/Fe 3 Al nanocomposites (superlattices), changes of local magnetic moments of the Fe atoms up to 0.5 μ B are predicted. These changes very sensitively depend on both the distribution of atoms and the crystallographic orientation of the interfaces. Full article
(This article belongs to the Special Issue Modeling and Experimental Characterization of Nanocomposite Materials)
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Open AccessArticle
An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides
Nanomaterials 2018, 8(12), 1049; https://doi.org/10.3390/nano8121049 - 14 Dec 2018
Abstract
Using quantum-mechanical calculations of second- and third-order elastic constants for YN and ScN with the rock-salt (B1) structure, we predict that these materials change the fundamental type of their elastic anisotropy by rather moderate hydrostatic pressures of a few GPa. In particular, YN [...] Read more.
Using quantum-mechanical calculations of second- and third-order elastic constants for YN and ScN with the rock-salt (B1) structure, we predict that these materials change the fundamental type of their elastic anisotropy by rather moderate hydrostatic pressures of a few GPa. In particular, YN with its zero-pressure elastic anisotropy characterized by the Zener anisotropy ratio A Z = 2 C 44 / ( C 11 C 12 ) = 1.046 becomes elastically isotropic at the hydrostatic pressure of 1.2 GPa. The lowest values of the Young’s modulus (so-called soft directions) change from ⟨100⟩ (in the zero-pressure state) to the ⟨111⟩ directions (for pressures above 1.2 GPa). It means that the crystallographic orientations of stiffest (also called hard) elastic response and those of the softest one are reversed when comparing the zero-pressure state with that for pressures above the critical level. Qualitatively, the same type of reversal is predicted for ScN with the zero-pressure value of the Zener anisotropy factor A Z = 1.117 and the critical pressure of about 6.5 GPa. Our predictions are based on both second-order and third-order elastic constants determined for the zero-pressure state but the anisotropy change is then verified by explicit calculations of the second-order elastic constants for compressed states. Both materials are semiconductors in the whole range of studied pressures. Our phonon calculations further reveal that the change in the type of the elastic anisotropy has only a minor impact on the vibrational properties. Our simulations of biaxially strained states of YN demonstrate that a similar change in the elastic anisotropy can be achieved also under stress conditions appearing, for example, in coherently co-existing nanocomposites such as superlattices. Finally, after selecting ScN and PdN (both in B1 rock-salt structure) as a pair of suitable candidate materials for such a superlattice (due to the similarity of their lattice parameters), our calculations of such a coherent nanocomposite results again in a reversed elastic anisotropy (compared with the zero-pressure state of ScN). Full article
(This article belongs to the Special Issue Modeling and Experimental Characterization of Nanocomposite Materials)
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Open AccessFeature PaperArticle
Using the Equivalent Fiber Approach in Two-Scale Modeling of the Elastic Behavior of Carbon Nanotube/Epoxy Nanocomposite
Nanomaterials 2018, 8(9), 696; https://doi.org/10.3390/nano8090696 - 06 Sep 2018
Cited by 1
Abstract
In this study, the mechanical behavior of epoxy/carbon nanotubes (CNTs) nanocomposite is predicated by a two-scale modeling approach. At the nanoscale, a CNT, the interface between the CNT and the matrix and a layer of the matrix around the CNT are modeled and [...] Read more.
In this study, the mechanical behavior of epoxy/carbon nanotubes (CNTs) nanocomposite is predicated by a two-scale modeling approach. At the nanoscale, a CNT, the interface between the CNT and the matrix and a layer of the matrix around the CNT are modeled and the elastic behavior of the equivalent fiber (EF) has been identified. The CNT/epoxy interface behavior is modeled by the Park–Paulino–Roesler (PPR) potential. At the microscale, the EFs are embedded in the matrix with the extracted elastic properties from the nanoscale model. The random pattern has been used for the dispersing of EFs in the representative volume element (RVE). The effect of CNTs agglomeration in the epoxy matrix has also been investigated at the micro level. The Young’s modulus of the nanocomposite was extracted from simulation of the RVE. CNT/epoxy nanocomposites at four different volume fractions were manufactured and the modeling results were validated by tensile tests. The results of the numerical models are in good agreement with the experiments and micromechanics theory, and by considering agglomeration of CNT in the model, the modeling results match with the experiments. Full article
(This article belongs to the Special Issue Modeling and Experimental Characterization of Nanocomposite Materials)
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