A density functional approach to characterize anisotropic hyperelastic behavior of organic crystals: Case study of nylon-6,6

Farahmand, Hamed; Setoodeh, A.R.

doi:10.1016/j.commatsci.2016.08.004

Cited by 9 publications

(4 citation statements)

References 33 publications

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“…So it cannot be used in continuum models such as the membrane model of Sauer et al [18] and the shell model of Duong et al [19]. Farahmand & Setoodeh [20] and Setoodeh & Farahmand [21] used dispersioncorrected DFT (DFT-D) to propose continuum material models for nylon-6,6, which are also nonlinear, hyperelastic and anisotropic. The models can accurately capture the behaviour of the material over a wide range of strains.…”

Section: Introductionmentioning

confidence: 99%

A nonlinear hyperelasticity model for single layer blue phosphorus based on ab initio calculations

Ghaffari

Shirazian

et al. 2019

Proc. R. Soc. A.

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A new hyperelastic membrane material model is proposed for single layer blue phosphorus ( β -P), also known as blue phosphorene. The model is fully nonlinear and captures the anisotropy of β -P at large strains. The material model is calibrated from density functional theory (DFT) calculations considering a set of elementary deformation states. Those are pure dilatation and uniaxial stretching along the armchair and zigzag directions. The DFT calculations are performed with the Quantum ESPRESSO package. The material model is compared and validated with additional DFT results and existing DFT results from the literature, and the comparison shows good agreement. The new material model can be directly used within computational shell formulations that are, for example, based on rotation-free isogeometric finite elements. This is demonstrated by simulations of the indentation and vibration of single layer blue phosphorus sheets at micrometer scales. The elasticity constants at small deformations are also reported.

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Section: Introductionmentioning

confidence: 99%

A nonlinear hyperelasticity model for single layer blue phosphorus based on ab initio calculations

Ghaffari

Shirazian

et al. 2019

Proc. R. Soc. A.

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“…In addition, the anisotropic part of functions includes one term according to equation (5). As was concluded in [23], the considered isotropic density of strain energy function is capable of replicating the nonlinear mechanical behavior of materials. Due to the iterative algorithm of the optimized least square technique, the unknown constants are calculated.…”

Section: Numerical Resultsmentioning

confidence: 91%

“…Hence, the isotropic strain energy function can be written based on the principal invariants of the right Cauchy-Green tensor as [23]:…”

Section: Continuum-dft Modelmentioning

confidence: 99%

“…A linear investigation of the mechanical properties and inelastic mech anisms of deformation relevant to the deformation mech anisms of the interior structures of materials were surveyed via DFT model [22]. Significantly, the nonlinear mechanical prop erties of organic polymers were studied in [23] and a nonlinear continuum model was coupled with a DFTD model to obtain the nonlinear mechanical properties of the materials. The new multiscale method set up a connection between quantum and classic mechanics for ascertaining the mechanical properties of materials.…”

Section: Introductionmentioning

confidence: 99%

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Nonlinear modeling of crystal system transition of black phosphorus using continuum-DFT model

Setoodeh

Farahmand

2017

J. Phys.: Condens. Matter

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In this paper, the nonlinear behavior of black phosphorus crystals is investigated in tandem with dispersion-corrected density functional theory (DFT-D) analysis under uniaxial loadings. From the identified anisotropic behavior of black phosphorus due to its morphological anisotropy, a hyperelastic anisotropic (HA) model named continuum-DFT is established to predict the nonlinear behavior of the material. In this respect, uniaxial Cauchy stresses are employed on both the DFT-D and HA models along the zig-zag and armchair directions. Simultaneously, the transition of the crystal system is recognized at about 4.5 GPa of the applied uniaxial tensile stress along the zig-zag direction on the DFT-D simulation in the nonlinear region. In order to develop the nonlinear continuum model, unknown constants are surveyed with the optimized least square technique. In this regard, the continuum model is obtained to reproduce the Cauchy stress-stretch and density of strain-stretch results of the DFT-D simulation. Consequently, the modified HA model is introduced to characterize the nonlinear behavior of black phosphorus along the zig-zag direction. More importantly, the specific transition of the crystal system is successfully predicted in the new modified continuum-DFT model. The results reveal that the multiscale continuum-DFT model is well defined to replicate the nonlinear behavior of black phosphorus along the zig-zag and armchair directions.

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Enhanced mechanical properties of epoxy-based nanocomposites reinforced with functionalized carbon nanobuds

et al. 2021

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A density functional approach to characterize anisotropic hyperelastic behavior of organic crystals: Case study of nylon-6,6

Cited by 9 publications

References 33 publications

A nonlinear hyperelasticity model for single layer blue phosphorus based on ab initio calculations

A nonlinear hyperelasticity model for single layer blue phosphorus based on ab initio calculations

Nonlinear modeling of crystal system transition of black phosphorus using continuum-DFT model

Enhanced mechanical properties of epoxy-based nanocomposites reinforced with functionalized carbon nanobuds

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