Frederic Sansoz

Defective twin boundaries in nanotwinned metals

Coherent twin boundaries (CTBs) are widely described, both theoretically and experimentally, as perfect interfaces that play a significant role in a variety of materials. Although the ability of CTBs in strengthening, maintaining the ductility and minimizing the electron scattering is well documented, most of our understanding of the origin of these properties relies on perfect-interface assumptions. Here we report experiments and simulations demonstrating that as-grown CTBs in nanotwinned copper are inherently defective with kink-like steps and curvature, and that these imperfections consist of incoherent segments and partial dislocations. We further show that these defects play a crucial role in the deformation mechanisms and mechanical behaviour of nanotwinned copper. Our findings offer a view of the structure of CTBs that is largely different from that in the literature, and underscore the significance of imperfections in nanotwin-strengthened materials.

Near-ideal theoretical strength in gold nanowires containing angstrom scale twins

Although nanoscale twinning is an effective means to enhance yield strength and tensile ductility in metals, nanotwinned metals generally fail well below their theoretical strength limit due to heterogeneous dislocation nucleation from boundaries or surface imperfections. Here we show that Au nanowires containing angstrom-scaled twins (0.7 nm in thickness) exhibit tensile strengths up to 3.12 GPa, near the ideal limit, with a remarkable ductile-to-brittle transition with decreasing twin size. This is opposite to the behaviour of metallic nanowires with lower-density twins reported thus far. Ultrahigh-density twins (twin thickness<2.8 nm) are shown to give rise to homogeneous dislocation nucleation and plastic shear localization, contrasting with the heterogeneous slip mechanism observed in single-crystalline or low-density-twinned nanowires. The twin size dependent dislocation nucleation and deformation represent a new type of size effect distinct from the sample size effects described previously.

Anisotropic mobility in large grain size solution processed organic semiconductor thin films

The hollow pen method for writing thin films of materials from solution is utilized to deposit films of 6,13-bis(tri-isopropylsilylethynyl) pentacene (TIPS pentacene) onto SiO2 surfaces with pre-patterned source/drain gold contacts. We demonstrate that large domains are obtained for TIPS pentacene films deposited from 0.5–4.0wt% solutions with toluene. Crystalline grains with (001) orientation are observed to grow with sizes that can exceed 1mm along the writing direction. A preferred azimuthal orientation is also selected by the process, resulting in anisotropic field effect transistor mobility in the films.

Grain growth behavior at absolute zero during nanocrystalline metal indentation

The authors show using atomistic simulations that stress-driven grain growth can be obtained in the athermal limit during nanocrystalline aluminum indentation. They find that the grain growth results from rotation of nanograins and propagation of shear bands. Together, these mechanisms are shown to lead to the unstable migration of grain boundaries via process of coupled motion. An analytical model is used to explain this behavior based on the atomic-level shear stress acting on the interfaces during the shear band propagation. This study sheds light on the atomic mechanism at play during the abnormal grain coarsening observed at low temperature in nanocrystalline metals.

Enabling Ultrahigh Plastic Flow and Work Hardening in Twinned Gold Nanowires

By using molecular dynamics simulations, we show that significant strain hardening and ultrahigh flow stresses are enabled in gold nanowires containing coherent (111) growth twins when balancing nanowire diameter and twin boundary spacing at the nanoscale. A fundamental transition in mechanical behavior occurs when the ratio of diameter to twin boundary spacing is larger than 2.14. A model based on site-specific dislocation nucleation and cross-slip mechanisms is proposed to explain the size dependence of flow behavior in twinned nanowires under tensile loading.

Near-Ideal Strength in Gold Nanowires Achieved through Microstructural Design

The ideal strength of crystalline solids refers to the stress at elastic instability of a hypothetical defect-free crystal with infinite dimensions subjected to an increasing load. Experimentally observed metallic wires of a few tens of nanometers in diameter usually yield far before the ideal strength, because different types of surface or structural defects, such as surface inhomogeneities or grain boundaries, act to decrease the stress required for dislocation nucleation and irreversible deformation. In this study, however, we report on atomistic simulations of near-ideal strength in pure Au nanowires with complex faceted structures related to realistic nanowires. The microstructure dependence of tensile strength in face-centered cubic Au nanowires with either cylindrical or faceted surface morphologies was studied by classical molecular dynamics simulations. We demonstrate that maximum strength and steep size effects from the twin boundary spacing are best achieved in zigzag Au nanowires made of a parallel arrangement of coherent twin boundaries along the axis, and {111} surface facets. Surface faceting in Au NWs gives rise to a novel yielding mechanism associated with the nucleation and propagation of full dislocations along {001}110 slip systems, instead of the common {111}112 partial slip observed in face-centered cubic metals. Furthermore, a shift from surface dislocation nucleation to homogeneous dislocation nucleation arises as the twin boundary spacing is decreased below a critical limit in faceted nanowires. It is thus discovered that special defects can be utilized to approach the ideal strength of gold in nanowires by microstructural design.

Size-dependent yield stress in twinned gold nanowires mediated by site-specific surface dislocation emission

Large-scale molecular dynamics simulations were performed to demonstrate the synergistic effects of twin boundaries and free surfaces on dislocation emission in gold nanowires under tensile loading. It is revealed that the addition of nanoscale twins to crystalline nanowires can act to either increase or decrease their resistance to slip in tension, depending on both sample diameter and number of twins per unit length. Site-specific surface dislocation emission and image forces due to twin boundaries are used to explain the size-dependence of yield stress in twinned gold nanowires.

Surface faceting dependence of thermal transport in silicon nanowires.

Surface faceting on sidewalls is ubiquitously observed during crystal growth of semiconductor nanowires. However, predicting the thermal transport characteristics of faceted nanowires relevant to thermoelectric applications remains challenging. Here, direct molecular dynamics simulations show that thermal conductivity is considerably reduced in crystalline <111> Si nanowires with periodic sawtooth faceting compared to nanowires of same size with smooth sidewalls. It is discovered that surface phonon scattering is particularly high with {100} facets, but less pronounced with {113} facets and remarkably low with {111} facets, which suggests a new means to optimize phonon dynamics for nanoscale thermoelectric devices. This anomaly is reconciled by showing that the contribution of each facet to surface phonons is due to diffuse scattering rather than to backward scattering. It is further shown that this property is not changed by addition of an amorphous shell to the crystalline core, similar to the structure of experimental nanowires.

A force-matching method for quantitative hardness measurements by atomic force microscopy with diamond-tipped sapphire cantilevers

We present a new method to improve the accuracy of force application and hardness measurements in hard surfaces by using low-force (<50 μN) nanoindentation technique with a cube-corner diamond tip mounted on an atomic force microscopy (AFM) sapphire cantilever. A force calibration procedure based on the force-matching method, which explicitly includes the tip geometry and the tip-substrate deformation during calibration, is proposed. A computer algorithm to automate this calibration procedure is also made available. The proposed methodology is verified experimentally by conducting AFM nanoindentations on fused quartz, Si(100) and a 100-nm-thick film of gold deposited on Si(100). Comparison of experimental results with finite element simulations and literature data yields excellent agreement. In particular, hardness measurements using AFM nanoindentation in fused quartz show a systematic error less than 2% when applying the force-matching method, as opposed to 37% with the standard protocol. Furthermore, the residual impressions left in the different substrates are examined in detail using non-contact AFM imaging with the same diamond probe. The uncertainty of method to measure the projected area of contact at maximum force due to elastic recovery effects is also discussed.

Yield criteria and strain-rate behavior of Zr57.4Cu16.4Ni8.2Ta8Al10 metallic-glass-matrix composites

We have examined the yielding and fracture behavior of Zr57.4Cu16.4Ni8.2Ta8Al10 metallic-glass-matrix composites with a small volume fraction (∼4 pct) of ductile crystalline particles under quasi-static uniaxial tension and compression and dynamic uniaxial compression. The yield stress of the composite is the same for quasi-static tension and compression, consistent with a von Mises yield criterion. The measured average angle between the shear bands and the loading axis in quasi-static compression is 47±2 deg, significantly larger than the value of ∼42 deg typically reported for single-phase metallic glasses. Finite element modeling (FEM) shows that the measured value is consistent with both the von Mises criterion (48±4 deg) and the Mohr-Coulomb criterion (46±5 deg). The fracture surface angles, however, are 41±1 deg (compression) and 54±2 deg (tension), in good agreement with observations of single-phase metallic glasses. At low strain rates (<10−1 s−1), the yield stress is independent of strain rate, while at higher strain rates (>100 s−1), the failure stress decreases with increasing strain rate, which again is similar to the behavior of single-phase glasses. These results indicate that while the presence of the particles has a significant effect on the yield behavior of the composites, the fracture behavior is largely governed by the properties and behavior of the amorphous matrix.