Computational Modeling of Tensile Stress Effects on the Structure and Stability of Prototypical Covalent and Layered Materials

Chorfi, Hocine; Lobato, Álvaro; Boudjada, Fahima; Salvadó, Miguel A.; Franco, R.; Baonza, Valentı́n G.; Recio, J. M.

doi:10.3390/nano9101483

Cited by 7 publications

(9 citation statements)

References 56 publications

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“…It has been shown that the one-dimensional (1D) spinodal equation of state can reproduce stress dependence on the strain energy of a given system. − The equation of state can be written as …”

Section: Methodsmentioning

confidence: 99%

“…The calculated strain−energy curve is used to obtain the force vs strain curve, which can be used in the spinodal equation of state 45 to determine the critical force and critical strain of a given complex. It is worth mentioning that the spinodal equation of state, in general, applies to the bulk material, but its use has been extended to low-dimensional materials, including graphene and the BN monolayer.…”

Section: Introductionmentioning

confidence: 99%

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Mechanical Response of Polymer Epoxy/BMI Composites with Graphene and a Boron Nitride Monolayer from First Principles

Sachdeva

Lobato

Pandey

et al. 2021

ACS Appl. Polym. Mater.

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Polymer composites possess an integrated combination of structures and properties associated with the host matrix and the fiber material and thus hold the potential of being high-strength materials. In general, the load transfer from the matrix to the fiber depends upon the strength of bonding at the interface, which characterizes the mechanical strength. In this work, first-principles calculations based on the density functional theory are employed to provide the molecular-level description of the interface formed by resins (i.e., diglycidyl ether of bisphenol A (DGEBA) and 4′-bismaleimidodiphenylmethane (BMPM)) or hardeners (i.e., diethyl toluene diamine (DETDA) and o,o′-diallyl bisphenol A (DABPA)) with graphene (or boron nitride (BN) monolayer). The results show that the interaction strength between a resin (or hardener) and graphene is mainly governed by the nature of bonding at the interface, and subsequently, the mechanical response follows the hierarchical order of the interaction strength at the interface; the transverse stiffness of BMPM/graphene is higher than that of DGEBA/graphene. Moreover, the change in the polarity of the surface from graphene to the BN monolayer improves the superior interfacial strength and thereby a higher transverse stiffness of both resin and hardener composites at the molecular level. These results emphasize the need to use computational modeling to efficiently and accurately determine molecular-level polymer/surface combinations that yield optimal mechanical performance of composite materials. This is especially important in the design and development of high-performance composites with nanoscale reinforcement.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Mechanical Response of Polymer Epoxy/BMI Composites with Graphene and a Boron Nitride Monolayer from First Principles

Sachdeva

Lobato

Pandey

et al. 2021

ACS Appl. Polym. Mater.

Self Cite

View full text Add to dashboard Cite

show abstract

“…In other words, the stress-strain curves were obtained by gradually deforming the modelled cell in the direction of the applied displacement and simultaneously relaxing both the atomic basis vectors orthogonal to the applied displacement. As the SiC/Al structure is an atomic configuration in the DFT calculation, the stress value of each graph represents the average stress of the atoms [38,39].…”

Section: Investigation Of Tensile Test Simulation Behaviormentioning

confidence: 99%

Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study

2023

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A density functional theory (DFT) calculation is carried out in this work to investigate the effect of vacancies on the behavior of Al(111)/6H SiC composites. Generally, DFT simulations with appropriate interface models can be an acceptable alternative to experimental methods. We developed two modes for Al/SiC superlattices: C-terminated and Si-terminated interface configurations. C and Si vacancies reduce interfacial adhesion near the interface, while Al vacancies have little effect. Supercells are stretched vertically along the z-direction to obtain tensile strength. Stress–strain diagrams illustrate that the tensile properties of the composite can be improved by the presence of a vacancy, particularly on the SiC side, compared to a composite without a vacancy. Determining the interfacial fracture toughness plays a pivotal role in evaluating the resistance of materials to failure. The fracture toughness of Al/SiC is calculated using the first principal calculations in this paper. Young’s modulus (E) and surface energy (Ɣ) is calculated to obtain the fracture toughness (KIC). Young’s modulus is higher for C-terminated configurations than for Si-terminated configurations. Surface energy plays a dominant role in determining the fracture toughness process. Finally, to better understand the electronic properties of this system, the density of states (DOS) is calculated.

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“…To determine the mechanical response of the bilayers under the pull-out experimental conditions, we employ the 1D spinodal equation of state [32] which is given by:…”

Section: L ( )mentioning

confidence: 99%

Orientation-dependent mechanical response of graphene/BN hybrid nanostructures

et al. 2021

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Graphene-based hybrid van der Waals structures have emerged as a new class of materials for novel multifunctional applications. In such a vertically-stacked heterostructure, it is expected that its mechanical strength can be tailored by the orientation of the constituent monolayers relative to each other. In this paper, we explore this hypothesis by investigating the orientation dependence of the mechanical properties of graphene/h-BN heterostructures together with that of graphene and h-BN bilayers. The calculated results simulating the pull-out experiment show a noticeable dependence of the (out-of-plane) transverse mechanical response, which is primarily governed by the interlayer strength, on the stacking configurations. The degree of the dependence is directly related to the nature of the interlayer interactions, which change from covalent to covalent polar in going from graphene bilayer to graphene/BN to BN bilayer. In contrast, molecular dynamics simulations mimicking nanoindentation experiments predict that the in-plane mechanical response, which mainly depends on the intra-layer interactions, shows little or no dependence on the stacking-order. The BN monolayer is predicted to fracture before graphene regardless of the stacking pattern or configuration in the graphene/BN heterostructure, affirming the mechanical robustness of graphene. Thus, the graphene-based hybrid structures retain both stiffness and toughness required for a wide range of optoelectromechanical applications.

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Computational Modeling of Tensile Stress Effects on the Structure and Stability of Prototypical Covalent and Layered Materials

Cited by 7 publications

References 56 publications

Mechanical Response of Polymer Epoxy/BMI Composites with Graphene and a Boron Nitride Monolayer from First Principles

Mechanical Response of Polymer Epoxy/BMI Composites with Graphene and a Boron Nitride Monolayer from First Principles

Mechanical and Electronic Properties of Al(111)/6H-SiC Interfaces: A DFT Study

Orientation-dependent mechanical response of graphene/BN hybrid nanostructures

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