Engineering Commons^™

Understanding Grain Boundary And Stress Concentration Effects On Strengthening Mechanisms In Nanotwinned Metals, Qiongjiali Fang

Graduate College Dissertations and Theses

The superior strength and large tensile plasticity of nanotwinned (nt) face-centered-cubic metals have been explained by different twin size-dependent dislocation mechanisms and their inherent strengthening/softening effects. Grain boundary (GB) plasticity generally induces softening in nanocrystalline metals; however, our current understanding of the role of GBs in plasticity of nt metals remains limited. Contradicting reports exist in literature on how twin size influences stress concentration at GB – twin boundary (TB) intersections, which facilitates dislocation nucleation. In this thesis, molecular dynamics (MD) simulations and finite element analysis (FEA) were used to study the effects of GB plasticity and stress concentrations, on …

Predicting The Mechanical Properties Of Nanocomposites Reinforced With 1-D, 2-D And 3-D Nanomaterials, Scott Edward Muller

Graduate Theses and Dissertations

Materials with features at the nanoscale can provide unique mechanical properties and increased functionality when included as part of a nanocomposite. This dissertation utilizes computational methods at multiple scales, including molecular dynamics (MD) and density functional theory (DFT), and the coupled atomistic and discrete dislocation multiscale method (CADD), to predict the mechanical properties of nanocomposites possessing nanomaterials that are either 1-D (carbyne chains), 2-D (graphene sheets), or 3-D (Al/amorphous-Si core-shell nanorod).

The MD method is used to model Ni-graphene nanocomposites. The strength of a Ni-graphene nanocomposite is found to improve by increasing the gap between the graphene sheet and a …

Comparative Study Of Analytical Models Of The Gruneisen Parameter Of Metals As Function Of Pressure, Celia Garcia Amparan

Open Access Theses & Dissertations

Commonly used Gruneisen parameter (γ) models only hold accurate in limited regimes making them inapplicable for use over wide temperature-pressure conditions. The accuracy of these analytical models of γ and of the thermal expansion of solids are of particular interest as these are considered proxies for quantifying anharmonicity, which may be a significant contribution to the thermal pressure at high temperatures. This work reviews various definitions of γ and their relations to the equations of state and apply them to two simple metals: Tantalum (Ta) and Copper (Cu), for which a high body of experimental data exists. Classical Molecular Dynamics …

Traction-Separation Relationships For Hydrogen-Induced Grain Boundary Embrittlement In Nickel Via Molecular Dynamics Simulations, Wesley Allen Barrows

Graduate Theses and Dissertations

The deleterious effects of atomic and molecular hydrogen on the mechanical properties of metals have long been observed. Although several theories exist describing the mechanisms by which hydrogen negatively influences the failure of materials, a consensus has yet to be reached regarding the exact mechanism or combination of mechanisms. Two mechanisms have gained support in explaining hydrogen’s degradative role in non-hydride forming metals: hydrogen-enhanced localized plasticity and hydrogen-enhanced decohesion. Yet, the interplay between these mechanisms and microstructure in metallic materials has not been explained. Accordingly, for this thesis, the three main objectives are: (i) to develop a numerical methodology to …

The Interaction Mechanisms Of A Screw Dislocation With A Defective Coherent Twin Boundary In Copper, Qiongjiali Fang

Graduate College Dissertations and Theses

Σ3{111} coherent twin boundary (CTB) in face-centered-cubic (FCC) metals and alloys have been regarded as an efficient way to simultaneously increase strength and ductility at the nanoscale. Extensive study of dislocation-CTB interaction has been carried out by a combination of computer simulations, experiments and continuum theory. Most of them, however, are based on the perfect CTB assumption. A recent study [Wang YM, Sansoz F, LaGrange T, et al. Defective twin boundaries in nanotwinned metals. Nat Mater. 2013;12(8):697-702.] has revealed the existence of intrinsic kink-like defects in CTBs of nanotwinned copper through nanodiffraction mapping technique, and has confirmed the effect of …