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

DOI10.1098/RSPA.2019.0149MaRDI QIDQ5160761zbMATH OpenOpenAlexFDO

Authors Reza Ghaffari, Farzad Shirazian, Ming Hu, Roger A. Sauer

Publication date 29 October 2021

Published in Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1902.05128

zbMATH Keywords

anisotropic hyperelasticityatomic and molecular physicscomputational mechanicscurvilinear membrane formulationdensity functional theorymaterials sciencenonlinear finite-element methodssingle layer blue phosphorus (phosphorene)

Mathematics Subject Classification ID

Nonlinear elasticity (74B20) Membranes (74K15)

Abstract: A new hyperelastic membrane material model is proposed for single layer blue phosphorus ($$), also known as blue phosphorene. The model is fully nonlinear and captures the anisotropy of $$ 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 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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Cites work

• A computational formulation for constrained solid and liquid membranes considering isogeometric finite elements
• A new rotation-free isogeometric thin shell formulation and a corresponding continuity constraint for patch boundaries
• A nonlinear thermomechanical formulation for anisotropic volume and surface continua
• Two-dimensional tensor function representation for all kinds of material symmetry

Cited in

(3)

• Method of hyperelastic nodal forces for deformation of nonlinear membranes
• An isogeometric finite element formulation for boundary and shell viscoelasticity based on a multiplicative surface deformation split
• Nonlinear elastic response of 2D materials under simultaneous in-plane strains and flexural deformations

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