Failure mechanisms of graphene under tension

Abstract

Recent experiments established pure graphene as the strongest material known to mankind, further invigorating the question of how graphene fails. Using density functional theory, we reveal the mechanisms of mechanical failure of pure graphene under a generic state of tension. One failure mechanism is a novel soft-mode phonon instability of the $K_1$-mode, whereby the graphene sheet undergoes a phase transition and is driven towards isolated benzene rings resulting in a reduction of strength. The other is the usual elastic instability corresponding to a maximum in the stress-strain curve. Our results indicate that finite wave vector soft modes can be the key factor in limiting the strength of monolayer materials.

References in corpus (3)

• Nonlinear elasticity of monolayer graphene
• Impact of the electron-electron correlation on phonon dispersions: failure of LDA and GGA functionals in graphene and graphite
• Interplay of Coulomb and electron-phonon interactions in graphene

Cited by in corpus (32)

• The Ideal Tensile Strength and Phonon Instability of Borophene
• Dynamical mean-field theory from a quantum chemical perspective
• Electronic Strengthening of Graphene by Charge Doping
• Temperature dependent elastic constants and ultimate strength of graphene and graphyne
• In-plane force fields and elastic properties of graphene
• Transport properties of graphene across strain-induced nonuniform velocity profiles
• The intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model
• Strain effects on monolayer MoSi2N4: ideal strength and failure mechanism
• ADAIS: Automatic Derivation of Anisotropic Ideal Strength via high-throughput first-principles computations
• Correlation-Driven Dimerization and Topological Gap Opening in Isotropically Strained Graphene
• Covalent functionalization of strained graphene
• Strain Enhanced Superconductivity in Li-Doped Graphene
• Triggering a global density wave instability in graphene via local symmetry-breaking
• Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene
• Ideal strength and phonon instability of strained monolayer materials
• Strain Effects on the Mechanical Properties of Group-V Monolayers with Buckled Honeycomb Structures
• Semimetal-antiferromagnetic insulator transition in graphene induced by biaxial strain
• Avoiding critical-point phonon instabilities in two-dimensional materials: The origin of the stripe formation in epitaxial silicene
• Kekulé spiral order at all nonzero integer fillings in twisted bilayer graphene
• An epicycle method for elasticity limit calculations
• Raman spectrum of 1T'-WTe2 under tensile strain: A first-principles prediction
• Ideal Strength of Doped Graphene
• A Computational Study On the Mechanical Properties of Pentahexoctite Single-layer: Combining DFT and Classical Molecular Dynamics Simulations
• Kohn anomaly of optical zone boundary phonons in uniaxial strained graphene: role of the electronic band structure
• Transmission in strained graphene subjected to laser and magnetic fields
• Valley-antisymmetric potential in graphene under dynamical deformation
• Mechanical stability of homogeneous holographic solids under finite shear strain
• Stiffening graphene by controlled defect creation
• Band structure and optical response of Kekulé-modulated $\alpha -{\mathcal{T}}_3$ model
• Ultra-high mechanical stretchability and controllable topological phase transitions in two-dimensional arsenic
• 2D clathrate graphene in minimum egg-tray-shape: An \textit{ab initio} study
• Metamorphosis in Carbon Network: From Penta-Graphene to Biphenylene under Uniaxial Tension