It is important to achieve materials with large coefficient of thermal expansion in science and engineering applications. In this paper, we propose an experimentally-validated metamaterial approach to amplify the thermal expansion of materials based on the guiding principles of flexible hinges and displacement amplification mechanism. The thermal expansion property of the designed metamaterial is demonstrated by simulation and experiment with a temperature increase of 245 K for the two-dimensional sample. Both experimental and simulation results display amplified thermal expansion property of the metamaterial. The effective coefficient of thermal expansion of the metamaterials is demonstrated to be dependent on the size parameters of the structure, which means by appropriately tailoring these parameters, the thermal expansion of materials could be amplified with different amplification factor. This work provides an important method to control the thermal expansion coefficient of materials and could be applied in various industry domain.

Development of materials and engineering solutions in fusion technologies supports the use of high-Z elements as Plasma Facing Component to avoid tritium deposition with carbon. Tungsten is among the most promising candidates for these applications. Therefore, research in this area has gained increasing attention. It is then important to assess the structure and strain of thick W coatings as those parameters influence the adhesion on various substrates. This paper describes the status of investigations of strain in thick films of tungsten. Glancing incidence X-ray diffraction can be used to study W polycrystalline textured films, obtain information about their structure, and establish a depth profiling of residual strain. The actual strain at different depths within the coating can be extracted from the measured averaged strain using the inverse Laplace transform method applied to a set of measurements at different angles of the impinging X-ray beam. Results of measurements on films of different thicknesses are discussed.

T91 ferritic/martensitic (F/M) steel is an expected structural material candidate for Gen IV liquid lead-bismuth cooled nuclear reactors. However, molten lead-bismuth eutectic alloy (mLBE) often causes liquid-metal embrittlement (LME) of F/M steels. Although prior austenite grain boundaries and martensite block boundaries were reported to be preferential sites for LME, the mechanism of LME in a T91/LBE couple is yet to be comprehensively understood. In this paper, the effect of mLBE on T91 steel was investigated using micropillar compression tests. mLBE corrosion was found to cause a significant decrease in yield stress. The micropillar made from mLBE-corroded specimen was significantly sheared along high angle boundaries. In addition, EDS analysis demonstrated the presence of Pb/Bi at these high angle boundaries.

Single crystal Au microspheres, of 3 μm diameter, with sputter-deposited Ni surface layers, of 40 or 80 nm thickness, were tested in compression at three loading rates to investigate the role of thin passive layers on the mechanisms of plastic deformation of small-volume FCC ductile metal samples. The Ni layer resulted in an increase in the incipient yield force by about 10%. Micro-cracking of the Ni layer was observed to occur with incipient yielding. The estimated apparent activation volume of the incipient plastic deformation process was found to be nearly identical for the Ni-coated and the uncoated Au microspheres. This suggests that, while the stress required to initiate incipient plastic deformation was increased by the constraint imposed by the Ni layer, the subsequent plastic flow occurred by a dislocation nucleation and glide mechanism that is essentially the same as that occurring in an unconstrained Au microsphere.

The search for new materials with low density and superior mechanical properties is a very intense and stimulating investigation area. These new materials could provide potential application for ballistic protection. Recent experiments and simulations revealed graphene possesses exceptional energy absorption properties. In this work, we analysed through fully atomistic molecular dynamics simulations the ballistic performance of a carbon-based material recently proposed named penta-graphene. Our results show that the fracture pattern is more spherical (no petals formation like observed for graphene). The estimated penetration energy for single-layer penta-graphene structures obtained here was d1penta ∼ 37.7 MJ/kg, and is comparable with recently results obtained for graphene: d1graphene ∼ 29.0 MJ/kg and d1graphene ∼ 40.8 MJ/kg under similar conditions. These preliminary results are suggestive that penta-graphene could be an excellent material for ballistic applications.

Epoxy is widely used as structural adhesive for bonded material systems in aerospace, construction, microelectronics and other industrial applications. In order to achieve better performance, carbon nanotubes are often applied as reinforced additives due to the extraordinary mechanical properties. The resulting carbon nanotube-reinforced epoxy has presented enhancement in the bonding strength and durability during long-term sustained loading. However, the bonded material systems in reality usually suffer from different ambient environments, especially varying temperature conditions. The evaluation of temperature effect on creep responses at the interface between epoxy adhesive and substrate becomes an essential issue. The investigation is conducted using molecular dynamics simulations to study the interfacial creep behavior in the bilayer system containing carbon nanotube-reinforced epoxy and silica substrate. The simulation results show the atomistic movement at the interface region under constant loading at various temperature levels, and indicate the improved properties with the addition of carbon nanotubes in epoxy matrix. The study enriches the understanding of temperature effect on the interfacial creep behavior at the atomic level, and provides promising predictions and guidelines for the design of composite materials in long-term applications.

A combination of dimensional analysis and finite element modeling was invoked to characterize the indentation behavior of transversely isotropic thin films on substrate materials. Through indentation simulations of over 13,500 combinations of properties for the thin film system, functional relationships that connect the indentation responses of the thin films with the elastic and plastic properties of the thin films were obtained. The forward algorithms that predict the indentation response characteristics from known material properties and the reverse algorithms that predict the material properties from known indentation responses were verified to be very accurate. Thus, the viability of using the indentation method to determine the elastic and plastic properties of transversely isotropic thin films on substrate materials was demonstrated.

Schwarzites are crystalline, 3D porous structures with a stable negative curvature formed of sp2-hybridized carbon atoms. These structures present topologies with tunable porous size and shape and unusual mechanical properties. In this work, we have investigated the mechanical behavior under compressive strain and energy absorption of four different Schwarzites. We considered two Schwarzites families, the so-called Gyroid and Primitive and two structures from each family. We carried out reactive molecular dynamics simulations, using the ReaxFF force field as available in the LAMMPS code. Our results also show they exhibit remarkable resilience under mechanical compression. They can be reduced to half of their original size before structural failure (fracture) occurs.

Physical and chemical properties of graphene-metal interfaces have been largely examined with the objective of producing nanostructured carbon-based electronic devices. Although electronic properties are key to such devices, appropriate structural, thermal and mechanical properties are important for device performance as well. One of the most studied is the graphene-titanium (G-Ti) interface. Titanium is a low density, high strength versatile metal that can form alloys with desirable properties for applications ranging from aerospace to medicine. Small clusters and thin films of titanium deposited on graphene have also been examined. However, while some experiments show that thin films of titanium on graphene can be removed without damaging graphene hexagonal structure, others reported the formation of titanium-carbide (TiC) at G-Ti interfaces. In a previous work [ACS Appl. Mater. Interfaces, 2017, 9 (38), pp 33288-33297], we have shown that pristine G-Ti interfaces are resilient to large thermal fluctuations even when G-Ti structures lie on curved or kinked substrates. Here, using classical molecular dynamics with the third-generation Charge Optimized Many Body (COMB3) potential, we show that di-interstitial defective G-Ti structures on a copper substrate with a relatively large curvature kink, present signs of TiC formation. This result might help explain the different experimental results mentioned above.

In spite of years of intense research, graphene continues to produce surprising results. Recently, it was experimentally observed that under certain conditions graphene can self-drive its tearing and peeling from substrates. This process can generate long, micrometer sized, folded nanoribbons without the action of any external forces. Also, during this cracking-like propagation process, the width of the graphene folded ribbon continuously decreases and the process only stops when the width reaches about few hundreds nanometers in size. It is believed that interplay between the strain energy of folded regions, breaking of carbon-carbon covalent bonds, and adhesion of graphene-graphene and graphene-substrate are the most fundamental features of this process, although the detailed mechanisms at atomic scale remain unclear. In order to gain further insights on these processes we carried out fully atomistic reactive molecular dynamics simulations using the AIREBO potential as available in the LAMMPS computational package. Although the reported tearing/peeling experimental observations were only to micrometer sized structures, our results showed that they could also occur at nanometer scale. Our preliminary results suggest that the graphene tearing/peeling process originates from thermal energy fluctuations that results in broken bonds, followed by strain release that creates a local elastic wave that can either reinforce the process, similar to a whip cracking propagation, or undermine it by producing carbon dangling bonds that evolve to the formation of bonds between the two layers of graphene. As the process continues in time and the folded graphene decreases in width, the carbon-carbon bonds at the ribbon edge and interlayer bonds get less stressed, thermal fluctuations become unable to break them and the process stops.

A polycrystalline Cu foam with sub-micron ligament sizes was formed by creating a non-woven fabric via electrospinning with a homogeneous mixture of polyvinyl alcohol(PVA)-and copper acetate(Cu(Ac)2). Thermogravimetric measurement of the electrospun fabric of the precursor solution is reported. Oxidizing the precursor fabric at 773K formed an oxide nano-foam; subsequent heating at 573K with a reducing gas transformed the CuO nano-foam to Cu with a similar ligament and meso-scale pore size morphology. A cross-section prepared by focused ion beam lift-out shows the polycrystalline structure with multi-scale porosity. The mechanical property of the Cu nano-foam is measured by nano-indentation. The load-depth curves and deduced mechanical properties suggest that additional intra-ligament pores lead to unique structure-property relations in this non-conventional form of metal.

Instrumented indentation of a high purity Fe surface with unresolved surface deformation due to mechanical polishing is compared to the same grain surface annealed at increasing time and temperature. The differences in indentation size effect behavior with annealing are correlated with hardness and electron backscatter diffraction measurements as independent measures of surface layer deformation. It is found that the Nix Gao plot evolves from non-linear (bilinear) towards the predicted linear relationship as the surface deformation is removed. The experimental observations are rationalized by inclusion of a depth dependent, polishing induced forest dislocation density within the Nix-Gao model.

Characterizing individual ligaments’ behavior during deformation of nanoporous (np) structures remains crucial in further understanding the mechanical response of such materials. In this paper, we report, for the first time, quantifiable results describing the reorientation of ligament structure in np gold (np-Au) subjected to nanoindentation, based on characterization by electron backscatter diffraction (EBSD) orientation mapping. The analysis was performed on a cross-sectioned face at the center of an indent, after specimen preparation utilizing focused ion beam (FIB) techniques. This work provides insights into how the np structure accommodates the material volume displaced during nanoindentation, as well as the strain propagation under the indent. This new knowledge will be fundamental to optimizing utilization of the nanoindentation technique for measurement of np materials and, in particular, np thin films.

The search for new ultra strong materials has been a very active research area. With relation to metals, a successful way to improve their strength is by the creation of a gradient of nanograins (GNG) inside the material. Recently, R. Thevamaran et al. [Science v354, 312-316 (2016)] propose a single step method based on high velocity impact of silver nanocubes to produce high-quality GNG. This method consists of producing high impact collisions of silver cubes at hypersonic velocity (∼400 m/s) against a rigid wall. Although they observed an improvement in the mechanical properties of the silver after the impact, the GNG creation and the strengthening mechanism at nanoscale remain unclear. In order to gain further insights about these mechanisms, we carried out fully atomistic molecular dynamics simulations (MD) to investigate the atomic conformations/rearrangements during and after high impact collisions of silver nanocubes at ultrasonic velocity. Our results indicate the co-existence of polycrystalline arrangements after the impact formed by core HCP domains surrounded by FCC ones, which could also contribute to explain the structural hardening.

We present results of evolutionary simulations based on density functional calculations of a potentially new type of energetic materials called extended solids: P-N and N-H. High-density structures with covalent bonds generated using variable and fixed concentration methods were analysed in terms of thermo-dynamical stability and agreement with experimental X-ray diffraction (XRD) spectra. X-ray diffraction spectra were calculated using a virtual diffraction algorithm that computes kinematic diffraction intensity in three-dimensional reciprocal space before being reduced to a two-theta line profile. Calculated XRD patterns were used to search for the structure of extended solids present at experimental pressures by optimizing data according to experimental XRD peak position, peak intensity and theoretically calculated enthalpy. Elastic constants has been calculated for thermodynamically stable structures of P-N system.