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At least 181 records · Page 10

Molecular dynamics study of mechanical properties of carbon nanotube reinforced aluminum composites

Atomistic simulations were conducted to estimate the effect of the carbon nanotube (CNT) reinforcement on the mechanical behavior of CNT-reinforced aluminum (Al) nanocomposite. The periodic system of CNT-Al nanocomposite was built and simulated using molecular dynamics (MD) software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). The mechanical properties of the nanocomposite were investigated by the application of uniaxial load on one end of the representative volume element (RVE) and fixing the other end. The interactions between the atoms of Al were modeled using embedded atom method (EAM) potentials, whereas Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential was used for the interactions among carbon atoms and these pair potentials are coupled with the Lennard-Jones (LJ) potential. The results show that the incorporation of CNT into the Al matrix can increase the Young’s modulus of the nanocomposite substantially. In the present case, i.e. for approximately 9 with % reinforcement of CNT can increase the axial Young’s modulus of the Al matrix up to 77 % as compared to pure Al.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Thermomechanical Properties of Hafnium Hydride for Radiation Shielding in Tokamak Devices

The development of effective neutron shielding materials is of paramount importance for the progression of fusion technologies with the aim of producing clean and sustainable energy for future generations. This study demonstrates the successful fabrication of a promising candidate material for shielding applications, hafnium hydride, through the powder metallurgy process. Powder metallurgy fabrication resulted in the production of 91% dense, crack-free, ε-phase HfH 2 pellets with a hydrogen-to-metal ratio of 1.89 to 2.00. Resonant ultrasound spectroscopy (RUS) was used to measure a Young’s modulus of 34.52 ± 2.70 GPa and a shear modulus of 12.25 ± 0.18 GPa. Nanoindentation techniques have been used to establish a hardness value of 4.45 ± 1.63 GPa, and a Young’s modulus of 47.8 ± 6.4 GPa was determined using Poison’s ratio from RUS. Hydrogen release was measured using thermogravimetric analysis and appeared to occur in three different regimes as the sample transitioned through the ε- and δ-phases. Heat capacity matched literature data up to 600 K, after which a rapid increase was observed due to phase transformations occurring with hydrogen loss.

Hafnium hydride↗

Internal state variable approach for predicting stiffness reductions in fibrous laminated composites with matrix cracks

A mathematical model utilizing the internal state variable concept is proposed for predicting the upper bound of the reduced axial stiffnesses in cross-ply laminates with matrix cracks. The axial crack opening displacement is explicitly expressed in terms of the observable axial strain and the undamaged material properties. A crack parameter representing the effect of matrix cracks on the observable axial Young's modulus is calculated for glass/epoxy and graphite/epoxy material systems. The results show that the matrix crack opening displacement and the effective Young's modulus depend not on the crack length, but on its ratio to the crack spacing.

Lee, Jong-Won↗

Organizing Cells Within Non-Periodic Microarchitectured Materials That Achieve Graded Thermal Expansions

The aim of this paper is to introduce an approach for optimally organizing a variety of different unit cell designs within a large lattice such that the bulk behavior of the lattice exhibits a desired Young’s modulus with a graded change in thermal expansion over its geometry. This lattice, called a graded microarchitectured material, can be sandwiched between two other materials with different thermal expansion coefficients to accommodate their different expansions or contractions caused by changing temperature while achieving a desired uniform stiffness. First, this paper provides the theory necessary to calculate the thermal expansion and Young’s modulus of large multi-material lattices that consist of periodic (i.e., repeating) unit cells of the same design. Then it introduces the theory for calculating the graded thermal expansions of a large multimaterial lattice that consists of non-periodic unit cells of different designs. An approach is then provided for optimally designing and organizing different unit cells within a lattice such that both of its ends achieve the same thermal expansion as the two materials between which the lattice is sandwiched. A MATLAB tool is used to generate images of the undeformed and deformed lattices to verify their behavior and various examples are provided as case studies. The theory provided is also verified and validated using finite element analysis and experimentation.

Young’s modulus↗

Mechanical behavior of electroplated mossy lithium at room temperature studied by flat punch indentation

We report the Young’s modulus and deformation behavior of electroplated mossy lithium at room temperature investigated by flat punch indentation inside an argon-filled glovebox. The Young’s modulus of the mossy lithium with a porosity of about 62.3 % is measured to be about 2 GPa, which is smaller than that (~7.8 GPa) of bulk Li. Both the mossy and bulk lithium show clearly indentation creep behavior. Despite its highly porous microstructure, the impression creep velocity of the mossy lithium is less than one-thirtieth of that of bulk lithium under the same stress. We proposed possible mechanisms for the significantly higher deformation and creep resistance of the mossy lithium over bulk lithium. These findings are key to developing mechanical suppression approaches to improve the cycling stability of lithium metal electrodes.

25 ENERGY STORAGE↗

Simulating the Formation of Lunar Floor-Fracture Craters Using Elastoviscoplastic Relaxation

Lunar floor-fracture craters formed during the height of mare basalt emplacement. Due to a general temporal and spatial relation with the maria, these craters, numbering some 200, may be diagnostic of the thermal structure of the crust during this time. As the name suggests, these craters exhibit brittle failure, generally limited to the central floor region. That, and a shallower depth than fresh lunar craters, has led to two main theories as to their formation: laccolith emplacement under the crater and viscous relaxation. The implications of each model for the state of the Moon's crust during this time are quite different, so the viability of each model must be checked. Laccolith emplacement has been treated elsewhere. However, previous attempts to study the relaxation of the craters have assumed only a uniform, Newtonian viscous response of the near surface to the topographic driving forces, and simply postulated that the fractures resulted from tensile stresses associated with floor uplift. Here, we use a more sophisticated rheological model that includes not only non-Newtonian viscous behavior (i.e., the viscosity is stress-dependent), but also incorporates elastic behavior and a plastic component to the rheology to directly simulate the formation of the floor fractures. The results of our simulations show that while elastoviscoplastic relaxation is potentially viable for larger floor-fracture craters, it is not viable for craters with diameters < or = 60 km, the size of the majority of floor-fracture craters. We employ the finite element method, a numerical technique well suited for boundary-value problems, via the commercially available MARC software package. To test the viability of topographic relaxation, our goal is to prepare the simulations as to maximize the amount of relaxation. We take advantage of the natural axisymmetry of craters, simulating one radial plane. Initial shapes are based on data for fresh craters from Pike. To simplify implementation, a fourth order polynomial is used for the basin, while a third order inverse function is used for the rim. This form closely approximates the long-wavelength behavior of complex craters, while ignoring higher-frequency topography, save the rim. This approximation is appropriate because crater relaxation is strongly controlled by long-wavelength topography. Loading is accomplished assuming a uniform gravity field (1.62 m/s-square) and a uniform density of 2900 kg/cubic m. The initial stress state is set to be hydrostatic, with an additional pressure term to account for any overlying topography. This additional pressure term is tapered exponentially with depth. While the simulations quickly settle on a preferred stress state, and while the final solution is fairly insensitive to the choice of the e-folding depth of the taper, selecting an e-folding depth close to the diameter of the crater sets the initial stress state near the preferred state. We assume a diuranally averaged surface temperature of -20 C, and allow temperature to increase with depth at a rate of 50 K//km. Assuming a thermal conductivity of 2 W/in/K, this gradient translates to a heat flow of 100mW/square m, an extremely high value for the Moon. Temperature, of course, will not increase without bound. To maximize relaxation, we allow our temperature profile to increase linearly until it reaches the solidus (assumed to be 1200C) at a depth of 24.4 km, at which point it is kept constant. The presence of melt will drop the bulk viscosity; however, we have no rheological control for partial melts. Therefore, we make no attempt to simulate this situation. Elastoviscoplastic rheological model. In general, geologic materials can behave in three main ways: elastically, viscously (via solid-state creep), and brittly (plasticity is a continuum approach to simulate this phenomenon). We combine these three deformation mechanisms in an extended Maxwell solid, where the total strain can be broken down into a simple summation of the elastic, creep, and plastic strains. In relaxation phenomena in general, the system takes advantage of any means possible to eliminate deviatoric stresses by relaxing away the topography. Previous analyses have only modeled the viscous response. Comparatively, the elastic response in our model can augment the relaxation, to a point. This effect decreases as the elastic response becomes stiffer; indeed, in the limit of infinite elastic Young's modulus (and with no plasticity), the solution converges on the purely viscous solution. Igneous rocks common to the lunar near-surface have Young's modulii in the range of 10-100 GPa. To maximize relaxation, we use a Young's modulus of 10 GPa. (There is negligible sensitivity to the other elastic modulus, the Poisson's ratio; we use 0.25.) For the viscous response, we use a flow law for steady-state creep in thoroughly dried Columbia diabase, because the high plagioclase (about 70 vol%) and orthopyroxene (about 17 vol%) content is similar to the composition of the lunar highland crust as described by remote sensing and sample studies: noritic anorthosite. This flow law is highly non-Newtonian, i.e., the viscosity is highly stress dependent. That, and the variability with temperature, stands in strong contrast to previous examinations of lunar floor-fracture crater relaxation. To model discrete, brittle faulting, we assume "Byerlee's rule," a standard geodynamical technique. We implement this "rule" with an-angle of internal friction of about 40 deg, and a higher-than-normal cohesion of about 3.2 MPa (to approximate the breaking of unfractured rock). The actual behavior of geologic materials is more complex than in our rheological model, so the uncertainties in the plasticity do not represent the state-of-the-art error. Additional information is contained in the original.

Dombard, A. J.↗

Ultrastructures and Mechanics of Annealed Nephila clavipes Major Ampullate Silk

The semicrystalline protein structure and impressive mechanical properties of major ampullate (MA) spider silk make it a promising natural alternative to polyacrylonitrile (PAN) fibers for carbon fiber manufacture. However, when annealed using a similar procedure to carbon fiber production, the tensile strength and Young’s modulus of MA silk decrease. Despite this, MA silk fibers annealed at 600 °C remain stronger and tougher than similarly annealed PAN but have a lower Young’s modulus. Although MA silk and PAN graphitize to similar extents, annealing disrupts the hydrogen bonding that controls crystal alignment within MA silk. Consequently, unaligned graphite crystals form in annealed MA silk, causing it to weaken, while graphite crystals in PAN maintain alignment along the fiber axis, strengthening the fibers. Finally, these shortcomings of spider silk when annealed provide insights into the selection and design of future alternative carbon fiber precursors.

36 MATERIALS SCIENCE↗

Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study

Mechanical properties are very important when choosing a material for a specific application. They help to determine the range of usefulness of a material, establish the service life, and classify and identify materials. The size effect on mechanical properties has been well established numerically and experimentally. However, the role of the size effect combined with boundary and loading conditions on mechanical properties remains unknown. In this paper, by using molecular dynamics (MD) simulations with the state-of-the-art ReaxFF force field, we study mechanical properties of amorphous silica (e.g., Young’s modulus, Poisson’s ratio) as a function of domain size, full-/semi-periodic boundary condition, and tensile/compressive loading. We found that the domain-size effect on Young’s modulus and Poisson’s ratio is much more significant in semi-periodic domains compared to full-periodic domains. The results, for the first time, revealed the bimodular and anisotropic nature of amorphous silica at the atomic level. We also defined a “safe zone” regarding the domain size, where the bulk properties of amorphous silica can be reproducible, while the computational cost and accuracy are in balance.

bimodular materials↗

Single-beam plasma source deposition of carbon thin films

A single-beam plasma source was developed and used to deposit hydrogenated amorphous carbon (a-C:H) thin films at room temperature. The plasma source was excited by a combined radio frequency and direct current power, which resulted in tunable ion energy over a wide range. The plasma source could effectively dissociate the source hydrocarbon gas and simultaneously emit an ion beam to interact with the deposited film. Using this plasma source and a mixture of argon and C 2 H 2 gas, a-C:H films were deposited at a rate of ~26 nm/min. The resulting a-C:H film of 1.2 µm thick was still highly transparent with a transmittance of over 90% in the infrared range and an optical bandgap of 2.04 eV. Young’s modulus of the a-C:H film was ~80 GPa. The combination of the low-temperature high-rate deposition of transparent a-C:H films with moderately high Young’s modulus makes the single-beam plasma source attractive for many coatings applications, especially in which heat-sensitive and soft materials are involved. Here, the single-beam plasma source can be configured into a linear structure, which could be used for large-area coatings.

14 SOLAR ENERGY↗

The kinetics of crystallization of molten binary and ternary oxide systems and their application to the origination of high modulus glass fibers

Emphasis on the consideration of glass formation on a kinetic process made it possible to think of glass compositions different from those normally employed in the manufacture of glass fibers. Approximately 450 new glass compositions were prepared and three dozen of these compositions have values for Young's modulus measured on bulk specimens greater than nineteen million pounds per square inch. Of the new glasses about a hundred could be drawn into fibers by mechanical methods at high speeds. The fiber which has a Young's modulus measured on the fiber of 18.6 million pounds per square inch and has been prepared in quantity as a monofilament (to date more than 150 million lineal feet of 0.2 to 0.4 mil fiber have been produced). This fiber has also been successfully incorporated both in epoxy and polyimide matrices. The epoxy resin composite has shown a modulus forty percent better than that achievable using the most common grade of competitive glass fiber, and twenty percent better than that obtainable with the best available grade of competitive glass fiber. Other glass fibers of even higher modulus have been developed.

Bacon, J. F.↗

Foamed Cement Interactions with CO 2

Geologic carbon storage (GCS) is a potentially viable strategy to reduce greenhouse emissions. Understanding the risks to engineered and geologic structures associated with GCS is an important first step towards developing practices for safe and effective storage. The widespread utilization of foamed cement in wells may mean that carbon dioxide (CO 2 )/brine/foamed cement reactions may occur within these GCS sites. Characterizing the difference in alteration rates as well as the physical and mechanical impact of CO 2 /brine/foamed cement is an important preliminary step to ensuring offshore and onshore GCS is a prudent anthropogenic CO 2 mitigation choice. In a typical oil and gas well, cement is placed in the annulus between the steel casing and formation rock for both zonal isolation and casing support. The cement must have sufficient strength to secure the casing in the hole and withstand the stress of drilling, perforating, and fracturing (e.g. API, 1997, 2010 Worldwide Cementing Practices). As such, measuring the mechanical and properties of cement is an important step in predicting cement behavior under applied downhole stresses (Nelson, 2006). Zonal isolation is the prevention of fluids migrating to different zones outside of the casing and is strongly impacted by the permeability of the wellbore cement (Nelson, 2006). Zonal isolation depends on both the mechanical behavior and permeability (a physical property) of the cement (Mueller and Eid, 2006; Nelson, 2006). Long-term integrity of cement depends on the mechanical properties of the cement sheath, such as Young’s Modulus (Griffith et al., 2004). The cement sheath’s ability to withstand the stresses from changes in pressure and temperature is predominantly determined by the mechanical properties, including Young’s modulus, Poisson’s ratio, and tensile strength. Any geochemical alteration may impact both the mechanical and physical properties of the cement, thus ultimately impacting the structural integrity of the wellbore. In this study, atmospheric foamed cements were generated using a neat cement and three foam qualities (volume of entrained gas in the cement) - 10%, 20%, and 30 % gas volume. The samples were immersed in a 0.25 M NaCl brine followed by the injection of supercritical CO 2 at 28.9 MPa and 50°C. Petrophysical properties were examined for representative samples using computed tomography (CT) and scanning electron microscopy (SEM). CT scanning of representative samples across the range of reacted cements revealed macroscopic changes in structure due to brine/CO 2 /cement interactions. The high foam quality samples resulted in more CO 2 -saturated brine infiltrating radially deeper into the cement and thus were more susceptible to alteration. After 56 days of exposure, the 30% foam quality sample had the most reaction resulting in an alteration depth of 8.35 ± 0.13 mm with a calculated 34.6 ± 0.2% reacted area and 5.76 ± 0.2% reacted pore space area. The neat sample on the other hand, had a reaction depth of 0.31 ± 0.13 mm with a calculated 0.15 ± 0.08% reacted area and 0.57 ± 0.05% reacted pore area. Physical measurements of the exposed samples were consistent with this degree of alteration having 47.02% porosity and the highest permeability of 0.041 mD. These results indicate that the greater surface area provided by the increase of pore space in the higher quality foam coupled with carbonate diffusion reactions enabled greater alteration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ultrastiff, Strong, and Highly Thermally Conductive Crystalline Graphitic Films with Mixed Stacking Order

A macroscopic film (2.5 cm × 2.5 cm) made by layer-by-layer assembly of 100 single-layer polycrystalline graphene films is reported. The graphene layers are transferred and stacked one by one using a wet process that leads to layer defects and interstitial contamination. Heat-treatment of the sample up to 2800 °C results in the removal of interstitial contaminants and the healing of graphene layer defects. The resulting stacked graphene sample is a freestanding film with near-perfect in-plane crystallinity but a mixed stacking order through the thickness, which separates it from all existing carbon materials. Macroscale tensile tests yields maximum values of 62 GPa for the Young's modulus and 0.70 GPa for the fracture strength, significantly higher than has been reported for any other macroscale carbon films; microscale tensile tests yield maximum values of 290 GPa for the Young's modulus and 5.8 GPa for the fracture strength. The measured in-plane thermal conductivity is exceptionally high, 2292 ± 159 W m -1 K -1 while in-plane electrical conductivity is 2.2 × 10 5 S m -1 . Finally, the high performance of these films is attributed to the combination of the high in-plane crystalline order and unique stacking configuration through the thickness.

36 MATERIALS SCIENCE↗

Modeling of CO 2 sequestration in coal seams: Role of CO 2 -induced coal softening on injectivity, storage efficiency and caprock deformation: Original Research Article: Modeling of CO 2 sequestration in coal seams

An effective and safe operation for sequestration of CO 2 in coal seams requires a clear understanding of injection-induced coupled hydromechanical processes such as the evolution of pore pressure, permeability, and induced caprock deformation. In this study, CO 2 injection into coal seams was studied using a coupled flow-deformation model with a new stress-dependent porosity and permeability model that considers CO 2 -induced coal softening. Based on triaxial compression tests of coal samples extracted from the site of the first series of enhanced coalbed methane field tests in China, a softening phenomenon that a substantial (one-order-of-magnitude) decrease of Young's modulus and an increase of Poisson's ratio with adsorbed CO 2 content was observed. Such softening was considered in the numerical simulation through an exponential relation between elastic properties (Young's modulus and Poisson's ratio) and CO 2 pressure considering that CO 2 content is proportional to the CO 2 pressure. Our results of the numerical simulation show that the softening of the coal strongly affects the CO 2 sequestration performance, first by impeding injectivity and stored volume (cumulative injection) during the first week of injection, and thereafter by softening mediated rebound in permeability that tends to increase injectivity and storage over the longer term. A sensitivity study shows that stronger CO 2 -induced coal softening and higher CO 2 injection pressure contribute synergistically to increase a significant increase of CO 2 injectivity and adsorption, but also result in larger caprock deformations and uplift. This study demonstrates the importance of considering the CO 2 -induced softening when analyzing the performance and environmental impact of CO 2 -sequestration operations in unminable coal seams.

54 ENVIRONMENTAL SCIENCES↗

Effect of PyC Irradiation-Induced Creep on the Stress of TRISO-Coated Fuel Particles - 18474

Irradiation-induced Pyrocarbon (PyC) creep affects the stresses of a TRISO-coated particle. An analytical solution with a 4-parameter linear viscoelastic model was used to investigate the effects of PyC creep on the particle stresses. PyC transient and steady-state creep effects on particle stresses were analyzed. PyC creep parameter effects on the particle stresses were studied, including PyC creep coefficient, creep Poisson s ratio in the steady-state component, and Young s modulus in the transient component. The results showed that PyC irradiation-induced creep decreased the particle stresses. Transient creep affected particle stresses only at the irradiation early stage. Lower Young s modulus and higher creep coefficient in the transient component resulted in a larger stresses decrease, and large Poisson s ratio and creep coefficient in the steady-state creep decreased particle stresses. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Making metals linear super-elastic with ultralow modulus and nearly zero hysteresis

We demonstrate a novel materials design approach to achieve unprecedented properties by utilizing nanoscale chemo-mechanical coupling. In particular, by using computer simulations we demonstrate how to engineer ultralow modulus (12 GPa), nearly hysteresisfree, and linear super-elastic metals with a giant elastic strain limit (2.7%) by creating appropriate concentration modulations (CMs) at the nanoscale in the parent phase and by pre-straining to regulate the stress-induced martensitic transformation (MT). The nanoscale CMs created via spinodal decomposition produce corresponding phase stability modulations, suppress autocatalysis in nucleation, impose nano-confinements on growth, and hinder long-range ordering of transformation strain during the MT, which changes the otherwise sharp first-order transition into a smeared, macroscopically continuous transition over a large stress range. The pre-straining generates retained martensitic particles that are stable at the test temperature after unloading and act as operational nuclei in subsequent load cycles, eliminating the stress–strain hysteresis and offering an ultralow apparent Young’s modulus. Materials with a high strength and an ultralow apparent Young’s modulus have great potential for application in orthopaedic implants.

36 MATERIALS SCIENCE↗

Microstructure and fracture properties of open-cell porous Ti-6Al-4V with high porosity fabricated by electron beam melting

Highlights: • The Ti-6Al-4V foams with 80% high porosity are prepared by electron beam melting. • The ligament width appears to play the major role for mechanical properties. • The work of fracture is a linear function of ligament width and roughness/width ratio. - Abstract: The open-cell porous Ti-6Al-4V structure with high porosity, intended to be applied as replacement for human cancellous bone, were fabricated by electron beam melting (EBM). Computer aided design (CAD) was applied to design porous structures using the same unit cell with different unit cell sizes from 2.5 to 4 mm, different ligament widths from 600 to 900 μm, and different pore sizes from 1200 to 1800 μm, in order to achieve high porosity of 80% in avoiding the stress shielding effect. In comparison with the CAD designs and the EBM samples, there were minor discrepancies in terms of pore size and ligament width, mainly a result of melting pool. The measured data on the Young's modulus and yield strength of the EBM porous samples can be predicted by the Gibson and Ashby model. All samples with high porosity were found to match well with cancellous bone, with Young's modulus of 2 GPa and yield stress of 31 MPa, effective to diminish the risk of stress shielding effect. For porous EBM sample with high 80% porosity, the work of fracture can increase from 15.9 to 47.6 kJ/m{sup 2} with increasing ligament width from 600 to 900 μm.

36 MATERIALS SCIENCE↗

Investigating the Effect of Water on the Mechanical Properties of Cellulose from Multiscale Molecular Dynamics Simulations

Classical molecular dynamics (MD) simulations provide insight into the structure and physicochemical properties of materials with atomic resolution. However, the length and time scales accessible to atomistic MD are orders of magnitude smaller than many relevant processes such as the response of a bulk material to experimentally accessible strain rates, which presents challenges when comparing models to experimental measurements. Bottom-up coarse-graining provides a means for systematically mapping atomistic information to lower resolution models to increase the length and time scales achievable by simulation. Cellulose is an abundant carbohydrate biopolymer with applications to many fields of research, such as materials science and renewable energy, due to its desirable mechanical properties and viability for conversion into biofuel. The effect of moisture content on the Young's modulus of cellulose is of special interest due to its native environment often being in the hydrated secondary plant cell wall and the grinding energy requirements for biomass feedstock preprocessing. The current work investigates the effects of water solvent on the Young's modulus of cellulose calculated from coarse-grained MD mechanical stress simulations. The coarse-grained model was parametrized from atomistic MD calculations of cellulose-cellulose potentials of mean force using umbrella sampling techniques under vacuum and solvated conditions. The Young's moduli of the coarse-grained cellulose assemblies parametrized from cellulose in vacuum or solvated in water were computed via mechanical stress simulations to highlight the importance of capturing solvent interactions for modeling the mechanical behavior of cellulose.

BASIC BIOLOGICAL SCIENCES,RADIATION PROTECTION AND↗