Mechanisms of Contact, Adhesion, and Failure of Metallic Nanoasperities in the Presence of Adsorbates: Toward Conductive Contact Design

The properties of contacting interfaces are strongly affected not only by the bulk and surface properties of contacting materials but also by the ubiquitous presence of adsorbed contaminants. Here, we focus on the properties of single asperity contacts in the presence of adsorbates within a molecular dynamics description of metallic asperity normal contact and a parametric description of adsorbate properties. A platinum–platinum asperity contact is modeled with adsorbed oligomers with variable properties. This system is particularly tailored to the context of nanoelectromechanical system (NEMS) contact switches, but the results are generally relevant to metal–metal asperity contacts in nonpristine conditions. Even though mechanical forces can displace adsorbate out of the contact region, increasing the adsorbate layer thickness and/or adsorbate/metal adhesion makes it more difficult for metal asperity/metal surface contact to occur, thereby lowering the electrical contact conductance. Contact separation is a competition between plastic necking in the asperity or decohesion at the asperity/substrate interface. The mechanism which operates at a lower tensile stress dominates. Necking dominates when the adsorbate/metal adhesion is strong and/or the adsorbate layer thickness is small. In broad terms, necking implies larger asperity deformation and mechanical work, as compared with decohesion. Optimal NEMS switch performance requires substantial contact conductance and minimal asperity deformation; these results indicate that these goals can be achieved by balancing the quantity of adsorbates and their adhesion to the metal surface

Folding Sheets with Ion Beams

Focused ion beams (FIBs) are versatile tools with cross-disciplinary applications from the physical and life sciences to archeology. Nevertheless, the nanoscale patterning precision of FIBs is often accompanied by defect formation and sample deformation. In this study, the fundamental mechanisms governing the large-scale plastic deformation of nanostructures undergoing FIB processes are revealed by a series of molecular dynamic simulations. A surprisingly simple linear correlation between atomic volume removed from the film bulk and film deflection angle, regardless of incident ion energy and current, is revealed, demonstrating that the mass transport to the surface of material caused by energetic ion bombardment is the primary cause leading to nanostructure deformation. Hence, by controlling mass transport by manipulation of the incident ion energy and flux, it is possible to control the plastic deformation of nanostructures, thereby fabricating nanostructures with complex three-dimensional geometries

Folding Sheets with Ion Beams

Focused ion beams (FIBs) are versatile tools with cross-disciplinary applications from the physical and life sciences to archeology. Nevertheless, the nanoscale patterning precision of FIBs is often accompanied by defect formation and sample deformation. In this study, the fundamental mechanisms governing the large-scale plastic deformation of nanostructures undergoing FIB processes are revealed by a series of molecular dynamic simulations. A surprisingly simple linear correlation between atomic volume removed from the film bulk and film deflection angle, regardless of incident ion energy and current, is revealed, demonstrating that the mass transport to the surface of material caused by energetic ion bombardment is the primary cause leading to nanostructure deformation. Hence, by controlling mass transport by manipulation of the incident ion energy and flux, it is possible to control the plastic deformation of nanostructures, thereby fabricating nanostructures with complex three-dimensional geometries

Folding Sheets with Ion Beams

Focused ion beams (FIBs) are versatile tools with cross-disciplinary applications from the physical and life sciences to archeology. Nevertheless, the nanoscale patterning precision of FIBs is often accompanied by defect formation and sample deformation. In this study, the fundamental mechanisms governing the large-scale plastic deformation of nanostructures undergoing FIB processes are revealed by a series of molecular dynamic simulations. A surprisingly simple linear correlation between atomic volume removed from the film bulk and film deflection angle, regardless of incident ion energy and current, is revealed, demonstrating that the mass transport to the surface of material caused by energetic ion bombardment is the primary cause leading to nanostructure deformation. Hence, by controlling mass transport by manipulation of the incident ion energy and flux, it is possible to control the plastic deformation of nanostructures, thereby fabricating nanostructures with complex three-dimensional geometries

Dynamic Phase Engineering of Bendable Transition Metal Dichalcogenide Monolayers

Current interest in two-dimensional (2D) materials is driven in part by the ability to dramatically alter their optoelectronic properties through strain and phase engineering. A combination of these approaches can be applied in quasi-2D transition metal dichalcogenide (TMD) monolayers to induce displacive structural transformations between semiconducting (H) and metallic/semimetallic (T′) phases. We classify such transformations in Group VI TMDs, and formulate a multiscale, first-principles-informed modeling framework to describe evolution of microstructural domain morphologies in elastically bendable 2D monolayers. We demonstrate that morphology and mechanical response can be controlled via application of strain either uniformly or through local probes to generate functionally patterned conductive T′ domains. Such systems form dynamically programmable electromechanical 2D materials, capable of rapid local switching between domains with qualitatively different transport properties. This enables dynamic “drawing” of localized conducting regions in an otherwise semiconducting TMD monolayer, opening several interesting device-relevant functionalities such as the ability to dynamically “rewire” a device in real time

Nanowire Failure: Long = Brittle and Short = Ductile

Experimental studies of the tensile behavior of metallic nanowires show a wide range of failure modes, ranging from ductile necking to brittle/localized shear failureoften in the same diameter wires. We performed large-scale molecular dynamics simulations of copper nanowires with a range of nanowire lengths and provide unequivocal evidence for a transition in nanowire failure mode with change in nanowire length. Short nanowires fail via a ductile mode with serrated stress–strain curves, while long wires exhibit extreme shear localization and abrupt failure. We developed a simple model for predicting the critical nanowire length for this failure mode transition and showed that it is in excellent agreement with both the simulation results and the extant experimental data. The present results provide a new paradigm for the design of nanoscale mechanical systems that demarcates graceful and catastrophic failure

Mechanisms of Failure in Nanoscale Metallic Glass

The emergence of size-dependent mechanical strength in nanosized materials is now well-established, but no fundamental understanding of fracture toughness or flaw sensitivity in nanostructures exists. We report the fabrication and in situ fracture testing of ∼70 nm diameter Ni–P metallic glass samples with a structural flaw. Failure occurs at the structural flaw in all cases, and the failure strength of flawed samples was reduced by 40% compared to unflawed samples. We explore deformation and failure mechanisms in a similar nanometallic glass via molecular dynamics simulations, which corroborate sensitivity to flaws and reveal that the structural flaw shifts the failure mechanism from shear banding to cavitation. We find that failure strength and deformation in amorphous nanosolids depend critically on the presence of flaws