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Nanomaterials
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Modeling and Experimental Characterization of Nanocomposite Materials
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Modeling and Experimental Characterization of Nanocomposite Materials

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

Deadline for manuscript submissions: closed (25 September 2019) | Viewed by 28140

Printed Edition Available!
A printed edition of this Special Issue is available here.

Special Issue Editor

Assoc. Prof. Homayoun Hadavinia

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Guest Editor
Director of Postgraduate Research Coordinator, School of Engineering and Environment, Kingston University London, Friars Avenue, London SW15 3DW, UK
Interests: polymer composite materials; nanocomposites; fatigue of polymer composites; multiscale modeling
Special Issues, Collections and Topics in MDPI journals

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

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Keywords

  • Multiscale modeling
  • Nanocomposites
  • Composites
  • Polymers
  • Nanoparticles

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Published Papers (7 papers)

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Research

23 pages, 6411 KiB  
Article
Effect of Functionalized Graphene Nanoplatelets on the Delamination-Buckling and Delamination Propagation Resistance of 3D Fiber-Metal Laminates Under Different Loading Rates
by Davide De Cicco and Farid Taheri
Nanomaterials 2019, 9(10), 1482; https://doi.org/10.3390/nano9101482 - 18 Oct 2019
Cited by 13 | Viewed by 3389
Abstract
This paper presents an investigation into the effect of graphene nanoplatelets (GNPs) as a means of improving the impact buckling performance and delamination propagation resistance of a recently developed 3D fiber-metal laminate (3D-FML). One of the highlights of the investigation is the examination [...] Read more.
This paper presents an investigation into the effect of graphene nanoplatelets (GNPs) as a means of improving the impact buckling performance and delamination propagation resistance of a recently developed 3D fiber-metal laminate (3D-FML). One of the highlights of the investigation is the examination of the performance of the GNP-reinforced resin at a sub-freezing temperature (−50 °C). 3D-FML beam specimens were subjected to axial impact of various intensities at room-temperature, while they were subjected to quasi-static axial compression load at the sub-freezing temperature. Moreover, the influence of two different surface preparation methods on the performance of the metallic/FRP interfaces of the hybrid system was also investigated in this study. Although the inclusion of the GNPs in the resin resulted in some gain in the buckling capacity of the 3D-FML, nevertheless, the results revealed that the lack of adequate chemical bond between the GNP-reinforced resin and the magnesium skins of the hybrid material system significantly limited the potential influence of the GNPs. Therefore, a cost-effective and practical alternative is presented that results in a significant improvement in the interfacial capacity. Full article
(This article belongs to the Special Issue Modeling and Experimental Characterization of Nanocomposite Materials)
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18 pages, 2558 KiB  
Article
Importance of Interface in the Coarse-Grained Model of CNT /Epoxy Nanocomposites
by Ke Duan, Li Li, Fei Wang, Weishuang Meng, Yujin Hu and Xuelin Wang
Nanomaterials 2019, 9(10), 1479; https://doi.org/10.3390/nano9101479 - 17 Oct 2019
Cited by 17 | Viewed by 3533
Abstract
Interface interactions play a crucial role in determining the thermomechanical properties of carbon nanotubes (CNTs)/polymer nanocomposites. They are, however, poorly treated in the current multi-scale coarse-grained (CG) models. To develop suitable CG models of CNTs/polymer nanocomposites, we demonstrate the importance of two aspects [...] Read more.
Interface interactions play a crucial role in determining the thermomechanical properties of carbon nanotubes (CNTs)/polymer nanocomposites. They are, however, poorly treated in the current multi-scale coarse-grained (CG) models. To develop suitable CG models of CNTs/polymer nanocomposites, we demonstrate the importance of two aspects for the first time, that is, preserving the interfacial cohesive energy and reproducing the interface load transfer behavior of all-atomistic (AA) systems. Our simulation results indicate that, for CNTs/polymer nanocomposites, the interface cohesive energy and the interface load transfer of CG models are generally inconsistent with their AA counterparts, revealing significant deviations in their predicted mechanical properties. Fortunately, such inconsistency can be “corrected” by phenomenologically adjusting the cohesive interaction strength parameter of the interface LJ potentials in conjunction with choosing a reasonable degree of coarse-graining of incorporated CNTs. We believe that the problem studied here is general for the development of the CG models of nanocomposites, and the proposed strategy used in present work may be applied to polymer nanocomposites reinforced by other nanofillers. Full article
(This article belongs to the Special Issue Modeling and Experimental Characterization of Nanocomposite Materials)
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12 pages, 4540 KiB  
Article
Molecular Dynamics Simulation on Mechanical and Piezoelectric Properties of Boron Nitride Honeycomb Structures
by Lu Xie, Tianhua Wang, Chenwei He, Zhihui Sun and Qing Peng
Nanomaterials 2019, 9(7), 1044; https://doi.org/10.3390/nano9071044 - 21 Jul 2019
Cited by 10 | Viewed by 4537
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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9 pages, 1613 KiB  
Article
Graphene Surface Reinforcement of Iron
by Pengjie Wang, Qiang Cao, Yuping Yan, Yangtian Nie, Sheng Liu and Qing Peng
Nanomaterials 2019, 9(1), 59; https://doi.org/10.3390/nano9010059 - 4 Jan 2019
Cited by 18 | Viewed by 3472
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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15 pages, 3149 KiB  
Article
Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study
by Ivana Miháliková, Martin Friák, Yvonna Jirásková, David Holec, Nikola Koutná and Mojmír Šob
Nanomaterials 2018, 8(12), 1059; https://doi.org/10.3390/nano8121059 - 16 Dec 2018
Cited by 16 | Viewed by 4058
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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14 pages, 2655 KiB  
Article
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
by Martin Friák, Pavel Kroupa, David Holec and Mojmír Šob
Nanomaterials 2018, 8(12), 1049; https://doi.org/10.3390/nano8121049 - 14 Dec 2018
Cited by 3 | Viewed by 3535
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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23 pages, 5407 KiB  
Article
Using the Equivalent Fiber Approach in Two-Scale Modeling of the Elastic Behavior of Carbon Nanotube/Epoxy Nanocomposite
by Mahdi Javadinejad, Mohammad Mashayekhi, Mehdi Karevan and Homayoun Hadavinia
Nanomaterials 2018, 8(9), 696; https://doi.org/10.3390/nano8090696 - 6 Sep 2018
Cited by 8 | Viewed by 4650
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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