Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates

in Journal of the Mechanics and Physics of Solids (2023), 170

This work develops, discretizes, and validates a continuum model of a molybdenum disulfide (MoS2) monolayer interacting with a periodic holey silicon nitride (Si3N4) substrate via van der Waals (vdW ... [more ▼]

This work develops, discretizes, and validates a continuum model of a molybdenum disulfide (MoS2) monolayer interacting with a periodic holey silicon nitride (Si3N4) substrate via van der Waals (vdW) forces. The MoS2 layer is modeled as a geometrically nonlinear Kirchhoff–Love shell, and vdW forces are modeled by a Lennard-Jones (LJ) potential, simplified using approximations for a smooth substrate topography. Both the shell model and LJ interactions include novel extensions informed by close comparison with fully-atomistic calculations. The material parameters of the shell model are calibrated by comparing small-strain tensile and bending tests with atomistic simulations. This model is efficiently discretized using isogeometric analysis (IGA) for the shell structure and a pseudo-time continuation method for energy minimization. The IGA shell model is validated against fully-atomistic calculations for several benchmark problems with different substrate geometries. Agreement with atomistic results depends on geometric nonlinearity in some cases, but a simple isotropic St.Venant–Kirchhoff model is found to be sufficient to represent material behavior. We find that the IGA discretization of the continuum model has a much lower computational cost than atomistic simulations, and expect that it will enable efficient design space exploration in strain engineering applications. This is demonstrated by studying the dependence of strain and curvature in MoS2 over a holey substrate as a function of the hole spacing on scales inaccessible to atomistic calculations. The results show an unexpected qualitative change in the deformation pattern below a critical hole separation. [less ▲]

Rate-dependent phase-field damage modeling of rubber and its experimental parameter identification

in Journal of the Mechanics and Physics of Solids (2019)

Phase-field models have the advantage in that no geometric descriptions of cracks are required, which means that crack coalescence and branching can be treated without additional effort. Miehe and ... [more ▼]

Phase-field models have the advantage in that no geometric descriptions of cracks are required, which means that crack coalescence and branching can be treated without additional effort. Miehe and Schänzel (2014) introduced a rate-independent phase-field damage model for finite strains in which a viscous damage regularization was proposed. We extend the model to depend on the loading rate and time by incorporating rubber’s strain-rate dependency in the constitutive description of the bulk, as well as in the damage driving force. The parameters of the model are identified using experiments at different strain rates. Local strain fields near the crack tip, obtained with digital image correlation (DIC), are used to help identify the length scale parameter. Three different degradation functions are assessed for their accuracy to model the rubber’s rate-dependent fracture. An adaptive time-stepping approach with a corrector scheme is furthermore employed to increase the computational efficiency with a factor of six, whereas an active set method guarantees the irreversibility of damage. Results detailing the energy storage and dissipation of the different model constituents are included, as well as validation results that show promising capabilities of rate-dependent phase-field modeling. [less ▲]

Equilibrium morphology of misfit particles in elastically stressed solids under chemo-mechanical equilibrium conditions

in Journal of the Mechanics and Physics of Solids (2015), 81

A multiscale quasicontinuum method for dissipative lattice models and discrete networks

in Journal of the Mechanics and Physics of Solids (2014), 64

Lattice models and discrete networks naturally describe mechanical phenomena at the mesoscale of fibrous materials. A disadvantage of lattice models is their computational cost. The quasicontinuum (QC ... [more ▼]

Lattice models and discrete networks naturally describe mechanical phenomena at the mesoscale of fibrous materials. A disadvantage of lattice models is their computational cost. The quasicontinuum (QC) method is a suitable multiscale approach that reduces the computational cost of lattice models and allows the incorporation of local lattice defects in large-scale problems. So far, all QC methods are formulated for conservative (mostly atomistic) lattice models. Lattice models of fibrous materials however, often require non-conservative interactions. In this paper, a QC formulation is derived based on the virtual-power of a non-conservative lattice model. By using the virtual-power statement instead of force-equilibrium, errors in the governing equations of the force-based QC formulations are avoided. Nevertheless, the non-conservative interaction forces can still be directly inserted in the virtual-power QC framework. The summation rules for energy-based QC methods can still be used in the proposed framework as shown by two multiscale examples. [less ▲]