Carbon-based nanostructured composite films: Elastic, mechanical and optoelectronic properties derived from computer simulations

Fyta, Maria; Mathioudakis, Christos; Remediakis, Ioannis N.; Kelires, P. C.

doi:10.1016/j.surfcoat.2011.02.026

Cited by 6 publications

(6 citation statements)

References 37 publications

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“…Moreover, there are some covalent bonds between the CNT and the matrix depicted as green balls in Figure . This is in stark contrast to previously reported computational models, − in which no interfacial bonds are formed and only van der Waals interaction is allowed between the CNT and the matrix. Our nanocomposite models are more realistic in that the CNTs contain tunable defect concentration originated from synthesis and that the CNT and the matrix are covalently bonded as in experiments …”

Section: Results and Discussioncontrasting

confidence: 81%

“…The intrinsic structural features in the nanocomposite that evolved during the synthesis process are not captured in such models. On one hand, covalent interfacial bonds are not considered, which makes the reinforcement effect negligible. − On the other hand, perfect CNTs are usually used, even though various amounts of defects exist in real materials. These deficiencies in CNT-reinforced nanocomposite models seriously limit the power of atomistic simulations in understanding their synthesis–structure–properties relations.…”

Section: Introductionmentioning

confidence: 99%

“…However, most existing models of CNTreinforced nanocomposites are handmade. For example, Fyta et al 19 prepared the matrix first and then dug out a cylindrical volume from the simulation box, followed by insertion of a pristine CNT. The intrinsic structural features in the nanocomposite that evolved during the synthesis process are not captured in such models.…”

Section: Introductionmentioning

confidence: 99%

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Aligned Carbon Nanotubes/Amorphous Porous Carbon Nanocomposite: A Molecular Simulation Study

Chae

Huang

2015

J. Phys. Chem. C

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A nanocasting method in molecular dynamics (MD) simulation was developed to mimetically synthesize nanocomposites that contain aligned carbon nanotubes (CNTs) as fillers in an amorphous porous carbon (a-PC) matrix. Structural features of aligned CNTs/a-PC nanocomposites such as the crystallinity of the CNT and the matrix as well as the interfacial bond density between these two components can be controlled by the synthesis parameters, for instance, (i) the interaction strength between a template and carbon atoms, and (ii) the quench rate used in the mimetic nanocasting process. Our study shows that properties such as the Young’s modulus and buckling resistance of aligned CNTs/a-PC nanocomposites can be tuned via the mimetic synthesis process. These mimetic models allow us to quantify the relationship between the structure and properties of aligned CNTs/a-PC nanocomposites, and to identify the optimal synthesis parameters for desired structure and properties.

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Section: Results and Discussioncontrasting

confidence: 81%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Aligned Carbon Nanotubes/Amorphous Porous Carbon Nanocomposite: A Molecular Simulation Study

Chae

Huang

2015

J. Phys. Chem. C

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“…Previous computational and experimental studies have investigated amorphous carbon (AC) as a matrix material, particularly in composite thin films. − Jensen et al studied the mechanical properties of various continuous CNT/AC composite models. Jensen et al .…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites

Gaikwad

Kowalik

Jensen

et al. 2022

ACS Appl. Nano Mater.

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Flattened carbon nanotubes (flCNTs) naturally form in many carbon nanotube-based materials and can exhibit mechanical properties similar to round carbon nanotubes but with tighter packing and alignment. To facilitate the design, fabrication, and testing of flCNT-based composites for aerospace structures, computational modeling can be used to efficiently and accurately predict their performance as a function of processing parameters, such as reinforcement/matrix cross-linking. In this study, molecular dynamics modeling is used to predict the load transfer characteristics of the interface region between the flat region of flCNTs (i.e., bi-layer graphene) and amorphous carbon (AC) with various levels and locations of covalent bond cross-linking and AC mass density. The results of this study show that increasing the mass density of AC at the interface improves the load transfer capability of the interface. However, a much larger improvement is observed when cross-linking is added both to the flCNT–AC interface and between the flCNT sheets. With both types of cross-linking, substantial improvements in interfacial shear strength, transverse tension strength, and transverse tension toughness are predicted. The results of this study are important for optimizing the processing of flCNT/AC composites for demanding engineering applications.

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“…These bonding states classify several allotropes of carbon which significantly changes important properties such as electrical, thermal, optical, mechanical and tribological behavior. [5][6][7][8] Depending upon the chemical state of carbon atoms, several classes of tribologically important materials, exclusively in the form of micro/nano-crystalline diamond and diamond-like carbon (DLC) film can be formed. [9][10][11] The DLC film is unique in several critical applications due to the ease of merging the tribological and mechanical properties such as high wear resistance, low friction coefficient and high hardness.…”

Section: Introductionmentioning

confidence: 99%

Impact of laser power density on tribological properties of Pulsed Laser Deposited DLC films

et al. 2013

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Fabrication of wear resistant and low friction carbon films on the engineered substrates is considered as a challenging task for expanding the applications of diamond-like carbon (DLC) films. In this paper, pulsed laser deposition (PLD) technique is used to deposit DLC films on two different types of technologically important class of substrates such as silicon and AISI 304 stainless steel. Laser power density is one of the important parameter used to tailor the fraction of sp2 bonded amorphous carbon (a-C) and tetrahedral amorphous carbon (ta-C) made by sp3 domain in the DLC film. The I(D)/I(G) ratio decreases with the increasing laser power density which is associated with decrease in fraction of a-C/ta-C ratio. The fraction of these chemical components is quantitatively analyzed by EELS which is well supported to the data obtained from the Raman spectroscopy. Tribological properties of the DLC are associated with chemical structure of the film. However, the super low value of friction coefficient 0.003 is obtained when the film is predominantly constituted by a-C and sp2 fraction which is embedded within the clusters of ta-C. Such a particular film with super low friction coefficient is measured while it was deposited on steel at low laser power density of 2 GW/cm2. The super low friction mechanism is explained by low sliding resistance of a-C/sp2 and ta-C clusters. Combination of excellent physical and mechanical properties of wear resistance and super low friction coefficient of DLC films is desirable for engineering applications. Moreover, the high friction coefficient of DLC films deposited at 9GW/cm2 is related to widening of the intergrain distance caused by transformation from sp2 to sp3 hybridized structure.

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Carbon-based nanostructured composite films: Elastic, mechanical and optoelectronic properties derived from computer simulations

Cited by 6 publications

References 37 publications

Aligned Carbon Nanotubes/Amorphous Porous Carbon Nanocomposite: A Molecular Simulation Study

Aligned Carbon Nanotubes/Amorphous Porous Carbon Nanocomposite: A Molecular Simulation Study

Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites

Impact of laser power density on tribological properties of Pulsed Laser Deposited DLC films

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