Computational Studies of the Mechanical Response of Nano-Structured Materials


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Virginia Tech


In this dissertation, simulation techniques are used to understand the role of surfaces, interfaces, and capillary forces on the deformation response of bicontinuous metallic composites and porous materials. This research utilizes atomistic scale modeling to study nanoscale deformation phenomena with time and spatial resolution not available in experimental testing. Molecular dynamics techniques are used to understand plastic deformation of metallic bicontinuous lattices with varying solid volume fraction, connectivity, size, surface stress, loading procedures, and solid density.

Strain localization and yield response on nanoporous gold lattices as a function of their solid volume fraction are investigated in axially strained periodic samples with constant average ligament diameter. Simulation stress results revealed that yield response was significantly lower than what can be expected form the Gibson-Ashby formalism for predicting the yield response of macro scale foams. It was found that the number of fully connected ligaments contributing to the overall load bearing structure decreased as a function of solid volume fraction. Correcting for this with a scaling factor that corrects the total volume fraction to "connected, load bearing" solid fraction makes the predictions from the scaling equations more realistic.

The effects of ligament diameter in nanoporous lattices on yield and elastic response in both compressive and tensile loading states are reported. Yield response in compression and tension is found to converge for the two deformation modes with increasing ligament diameter, with the samples consistently being stronger in tension, but weaker in compression. The plastic response results are fit to a predictive model that depends on ligament size and surface parameter (f). A modification is made to the model to be in terms of surface area to volume ratio (S/V) rather than ligament diameter (1/d) and the response from capillary forces seems to be more closely modeled with the full surface stress parameter rather than surface energy.

Fracture response of a nanoporous gold structure is also studied, using the stress intensity-controlled equations for deformation from linear elastic fracture mechanics in combination with a box of atoms, whose interior is governed by the molecular dynamics formalism. Mechanisms of failure and propagation, propagation rate, and ligament-by-ligament deformation mechanisms such as dislocations and twin boundaries are studied and compared to a corresponding experimental nanoporous gold sample investigated via HRTEM microscopy. Stress state and deformation behavior of individual ligaments are compared to tensile tests of cylinder and hyperboloid nanowires with varying orientations. The information gathered here is used to successfully predict when and how ligaments ahead of the crack tip will fracture.

The effects of the addition of silver on the mechanical response of a nanoporous lattice in uniaxial tension and compression is also reported. Samples with identical morphology to the study of the effects of ligament diameter are used, with varying random placement concentrations of silver atoms. A Monte Carlo scheme is used to study the degree of surface segregation after equilibration in a mixed lattice. Dislocation behavior and deformation response for all samples in compression and tension are studied, and yield response specifically is put in the context of a surface effect model.

Finally, a novel bicontiuous fully phase separated Cu-Mo structure is investigated, and compared to a morphologically similar experimental sample. Composite interfacial energy and interface orientation structure are studied and compared to corresponding experimental results. The effect of ligament diameter on mechanical response in compressive stress is investigated for a singular morphology, stress distribution by phase is investigated in the context of elastic moduli calculated from the full elastic tensor and pure elemental deformation tests. Dislocation evolution and its effects on strain hardening are put in the context of elastic strain, and plastic response is investigated in the context of a confined layer slip model for emission of a glide loop. The structure is shown to be an excellent, low interface energy model that can arrest slip plane formation while maintaining strength close to the theoretical prediction.

Dislocation content in all samples was quantified via the dislocation extraction algorithm. All visualization, phase dependent stress analysis, and structural/property analysis was conducted with the OVITO software package, and its included python editor. All simulations were conducted using the LAMMPS molecular dynamics simulation package.

Overall, this dissertation presents insights into plastic deformation phenomena for nano-scale bicontinuous metallic lattices using a combination of experimentation and simulation. A more holistic understanding of the mechanical response of these materials is obtained and an addition to the theory concerning their mechanical response is presented.



nanostructured material, mechanical behavior, composites, nanoporous gold, Simulation