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At least 325 records · Page 18

An improved prediction of residual stresses and distortion in additive manufacturing

In laser assisted additive manufacturing (AM) an accurate estimation of residual stresses and distortion is necessary to achieve dimensional accuracy and prevent premature fatigue failure, delamination and buckling of components. Since many process variables affect AM, experimental measurements of residual stresses and distortion are time consuming and expensive. Numerical thermo-mechanical models can be used for their estimation, but the quality of calculations depends critically on the accurate transient temperature field which affects both the residual stresses and distortion. Here in this study, a well-tested, three-dimensional, transient heat transfer and fluid flow model is used to accurately calculate transient temperature field for the residual stress and distortion modeling. The calculated residual stress distributions are compared with independent experimental results. It is shown that the residual stresses can be significantly minimized by reducing the layer thickness during AM. Inconel 718 components are found to be more susceptible to delamination than Ti-6Al-4V parts because they encounter higher residual stresses compared to their yield strength.

36 MATERIALS SCIENCE↗

Evaluation of effective-stress-function algorithm for nuclear fuel simulation

In a pressurized water reactor (PWR), the mechanical integrity of nuclear fuel is the most critical issue as it is an important barrier for fission products released into the environment. The integrity of zirconium cladding that surrounds uranium oxide can be threatened during off-normal operation owing to a pellet-cladding mechanical interaction (PCMI). To analyze the fuel and cladding behavior during off-operation, the fuel performance code should calculate an inelastic analysis in two - or three-dimensional calculations. In this paper, the effective stress function (ESF) algorithm based on a two-dimensional FE module has been implemented to simulate the inelastic behavior of the cladding with stability and accuracy. The ESF algorithm solves the governing equations of the inelastic constitutive behavior by calculating the zero of the appropriate effective-stress-function. To verify the accuracy of the ESF algorithm for an inelastic analysis, a code-to-code benchmark was performed using the commercial FE code, ANSYS 13.0. To demonstrate the stability and convergence of the implemented algorithm, the number of iterations in the ESF algorithm was compared with that in a sequential algorithm in the case of an inelastic problem. Consequently, the evaluation results demonstrate that the implemented ESF algorithm improves the efficiency of the computation without a loss of accuracy for an inelastic analysis. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Metal Big Area Additive Manufacturing: Process Modeling and Validation

Metal Big Area Additive Manufacturing (mBAAM) is a new additive manufacturing (AM) technology for printing large-scale 3D objects. mBAAM is based on the gas metal arc welding process and uses a continuous feed of welding wire to manufacture an object. An electric arc forms between the wire and the substrate, which melts the wire and deposits a bead of molten metal along the predetermined path. In general, the welding process parameters and local conditions determine the shape of the deposited bead. The sequence of the bead deposition and the corresponding thermal history of the manufactured object determine the long range effects, such as thermal-induced distortions and residual stresses. Therefore, the resulting performance or final properties of the manufactured object are dependent on its geometry and the deposition path, in addition to depending on the basic welding process parameters. Physical testing is critical for gaining the necessary knowledge for quality prints, but traversing the process parameter space in order to develop an optimized build strategy for each new design is impractical by pure experimental means. Computational modeling and optimization may accelerate development of a build process strategy and saves time and resources. Because computational modeling provides these opportunities, we have developed a physics-based Finite Element Method (FEM) simulation framework and numerical models to support the mBAAM process s development and design. In this paper, we performed a sequentially coupled heat transfer and stress analysis for predicting the final deformation of a small rectangular structure printed using the mild steel welding wire. Using the new simulation technologies, material was progressively added into the FEM simulation as the arc weld traversed the build path. In the sequentially coupled heat transfer and stress analysis, the heat transfer was performed to calculate the temperature evolution, which was used in a stress analysis to evaluate the residual stresses and distortions. In this formulation, we assume that physics is directionally coupled, i.e. the effect of stress of the component on the temperatures is negligible. The experiment instrumentation (measurement types, sensor types, sensor locations, sensor placements, measurement intervals) and the measurements are presented. The temperatures and distortions from the simulations show good correlation with experimental measurements. Ongoing modeling work is also briefly discussed.

Additive Manufacturing↗

Investigation of the adhesive bonding technology for the insulator structure of EAST neutral beam injector

A key issue on the development of EAST ion source was the junction design of insulator structure, which consists of three insulators and four supporting flanges of electrode grid. Because the ion source is installed on the vertical plane, the insulator structure has to withstand large bending and shear stress due to the gravity of whole ion source. Through a mechanical analysis, it was calculated that the maximum bending normal stress was 0.34 MPa and shear stress was 0.23 MPa on the insulator structure. Due to the advantages of simplicity and high strength, the adhesive bonding technology was applied to the junction of insulator structure. A tensile testing campaign of different junction designs between insulator and supporting flange was performed, and a junction design of stainless steel and fiber enhanced epoxy resin with epoxy adhesive was determined. The insulator structure based on the determined design can satisfy both the requirements of high-voltage holding and mechanical strength.

42 ENGINEERING↗

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↗

Predicting Hydraulic Fracture Trajectory Under the Influence of a Mine Drift in EGS Collab Experiment I

Experiment I of the EGS Collab project entails drilling largely horizontal wellbores in phyllite of the Precambrian Poorman formation, at the Sanford Underground Research Facility (SURF), located at the former Homestake Gold Mine, in Lead, South Dakota, and creating/stimulating hydraulic fractures from one of the wellbores. The stimulation well was drilled from the old mine drift at the 4850 level (4850 feet deep from ground surface) along the minimum in situ principal stress direction and the fracture initiation point is approximately 40 m from the drift. An essential component of the experiment design is to predict the trajectory of the hydraulic fractures so that the production and monitoring wells can be drilled accordingly and precautionary measures can be taken to prevent the fracture from intersecting the drift. Through thermo-hydro-mechanical (THM) coupled simulation of the cooling and drainage history experienced by the drift, we calculate the temperature, pore pressure, and stress distributions around the drift. The calculated temperature is validated against measurements along existing vertical wells. The simulation results suggest that the cooling of the rock around the drift has caused very significant thermal stress with magnitudes up to several MPas near the fracture initiation point. The minimum principal stress decreases rapidly from this point toward the drift. A fully coupled hydraulic fracturing simulation indicates that the fracture would have a strong tendency to propagate toward the drift, driven by the radial gradient of the minimum principal stress. The fracture will remain planar until it curves and becomes parallel to the drift when the fracture front is a few meters from the drift. The role of these simulation results is twofold in the EGS Collab experiment: they guide experiment designs and will be used to validate the simulation codes against the actual experiment results.

Hydraulic fracturing, enhanced geothermal system, ↗

Brazil disc Testing of LX-17-1

When considering alternate test methods for assessing the tensile performance of insensitive plastic bonded explosive (PBX) materials, Brazil disc tensile testing is attractive from several standpoints. First, compared to the traditional dog-bone shaped specimen normally used in the direct tensile test, the Brazil test specimen is considerably easier to produce. Second, the Brazil specimen is compact, with a low aspect ratio that allows it to be machined from a wide variety of pressed geometries. Assuming test results are consistent and interpretable, the method could open up possibilities for rapid assessment of ultimate tensile strengths, and might be especially attractive when a large number of samples are to be tested. The trade-off for specimen simplicity is, however, that interpretation of the results from Brazil tests is inherently far less intuitive, and more difficult, than is the case with traditional tensile testing, since the method involves complex stress loading. As a result, the derivation of what one hopes are equivalent tensile failure stresses from Brazil testing necessitates some fairly involved calculations, requiring parameters that are not always readily obtained. In addition to some significant uncertainties, the specimen geometry does not lend itself easily to the accommodation of traditional strain measurement devices such as extensometers. As a consequence, optical techniques such as digital image correlation (DIC) are preferred when stress-strain curves are needed. In this test series we performed a sequence of experiments using Brazil discs made from LX-17-1. Tests were performed on samples at two different scaled sizes: discs that were 0.5 inches in diameter and 0.25 inch thick, and discs that were 1 inch in diameter and a 0.5 inch thick. Each of the specimen sets was tested using matching, equivalently scaled test fixtures, each with anvils whose radii were 0.25% greater than their respective specimen radii. All specimens tested were machined from billet pressed material made from Holston #851009 (LLNL tag #C-329) LX-17-1 molding powder. Tests were performed at two temperatures, +23 °C and +50 °C, with three each test redundancies at each condition. Based on data from this set of experiments we hoped to provide preliminary answers to a number of questions, including: 1) Roughly, what is the level of scatter in the data? 2) Are results scale independent, at least within the limited range of specimen sizes tested? 3) Using a consistent set of parameters, can we use the equations given by Sato and Awaji1 to calculate peak tensile stresses that are nearly equivalent to those measured using traditional dog-bone tensile testing methods.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Stress reduction of Cu-doped diamond-like carbon films from ab initio calculations

Structure and properties of Cu-doped diamond-like carbon films (DLC) were investigated using ab initio calculations. The effect of Cu concentrations (1.56∼7.81 at.%) on atomic bond structure was mainly analyzed to clarify the residual stress reduction mechanism. Results showed that with introducing Cu into DLC films, the residual compressive stress decreased firstly and then increased for each case with the obvious deterioration of mechanical properties, which was in agreement with the experimental results. Structural analysis revealed that the weak Cu-C bond and the relaxation of both the distorted bond angles and bond lengths accounted for the significant reduction of residual compressive stress, while at the higher Cu concentration the increase of residual stress attributed to the existence of distorted Cu-C structures and the increased fraction of distorted C-C bond lengths.

36 MATERIALS SCIENCE↗

Modeling of Martensite Transformation in White Layer under Thermo-mechanical Coupling in Hard-Cutting Process

Martensite volume fraction determines the hardness and wear resistance of workpiece, predicting the martensite volume fraction of the white layer is of great significance for improving the surface quality of the workpiece. Accordingly, a theoretical model on the martensite volume fraction was developed in combination with the martensite transformation temperature model and the hard-cutting FE model. A finite element (FE) model of the hard-cutting was established to obtain the stress distribution of the workpieces. A calculation model of martensite phase transformation temperature M{sub S} under the influence of the cooling rate and stress was deduced based on the change of Gibbs free energy. A theoretical model of martensite volume fraction f{sub M} of the white layer was developed based on the M{sub S} and the FE simulations. The f{sub M} calculated by the theoretical model is in accordance with the experimental result. The effects of cutting speed, feed rate, flank wear and tool rake angle on the f{sub M} in the white layers were predicted and analyzed; the results show that the f{sub M} decreases first and then increases with the cutting speed, decreases with the feed rate and the flank wear, and increases with the tool rake angle.

36 MATERIALS SCIENCE↗

PCI analysis of a commercial PWR using BISON fuel performance code

Through the early 2000’s, nuclear fuel cladding failure resulting from pellet-cladding interaction in commercial pressurized water reactor fuel was managed successfully by incorporating power ramp restrictions. Within the past decade, however, cladding failures have again begun to appear, often correlated to missing pellet surface defects, and further aggravated by modern reactor operating strategies demanding higher fuel duty operations. In response, renewed efforts in fuel behavior modeling and simulation are being pursued to improve our understanding of the conditions that can lead to missing pellet surface related cladding failure. This paper describes a methodology used to model pellet-cladding interaction related failures observed in commercial pressurized water reactors using the BISON fuel performance code developed at Idaho National Laboratory. In order to accomplish this goal, a three-step process is followed: 1) A failure-stress threshold is developed by using BISON code to model ramp test with known pellet-clad interaction related failures, 2) BISON analysis is applied to a commercial pressurized water reactor cycle startup with one rod confirmed to contain a missing pellet surface defect, and 3) an missing pellet surface sensitivity study of a cycle startup of the same commercial pressurized water reactor which contained a failed fuel rod of un-identified type. The analysis results described in this paper serve to illustrate the BISON code capabilities for modeling pressurized water reactor fuel subjected to higher duty power events.

Nuclear Science & Technology↗

A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress

A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ∼3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fatigue crack initiation, slip localization and twin boundaries in a nickel-based superalloy

The study of fatigue in metals, and fatigue initiation specifically, lends itself to analysis via an emerging set of characterization and modeling tools that describe polycrystals on the meso- or microstructural length scale. These include three-dimensional characterization techniques, elastic anisotropic and visco-plastic stress models, new approaches to the statistical description of stress and strain distributions, synthetic microstructure modeling, and improved tools for manipulating the large datasets generated. A specific example of analysis in both 2D and 3D of fatigue cracks in a nickel-based superalloy is given where all the cracks are effectively coincident with coherent twin boundaries. A spectral method is used to analyze the stress state based on a fully anisotropic elastic calculation. The results indicate that, although a high resolved shear stress is associated with the locations of the observed cracks, the length of the trace of the twin boundary is more strongly correlated with crack formation.

Crack initiation↗

Atomistic Simulations of the Elastic Compression of Platinum Nanoparticles

Abstract The elastic behavior of nanoparticles depends strongly on particle shape, size, and crystallographic orientation. Many prior investigations have characterized the elastic modulus of nanoscale particles using experiments or simulations; however their reported values vary widely depending on the methods for measurement and calculation. To understand these discrepancies, we used classical molecular dynamics simulation to model the compression of platinum nanoparticles with two different polyhedral shapes and a range of sizes from 4 to 20 nm, loaded in two different crystal orientations. Multiple standard methods were used to calculate the elastic modulus from stress-vs-strain data for each nanoparticle. The magnitudes and particle-size dependence of the resulting moduli varied with calculation method and, even for larger nanoparticles where bulk-like behavior may be expected, the effective elastic modulus depended strongly on shape and orientation. Analysis of per-atom stress distributions indicated that the shape- and orientation-dependence arise due to stress triaxiality and inhomogeneity across the particle. When the effective elastic modulus was recalculated using a representative volume element in the center of a large nanoparticle, the elastic modulus had the expected value for each orientation and was shape independent. It is only for single-digit nanoparticles that meaningful differences emerged, where even the very center of the particle had a lower modulus due to the effect of the surface. These findings provide better understanding of the elastic properties of nanoparticles and disentangle geometric contributions (such as stress triaxiality and spatial inhomogeneity) from true changes in elastic properties of the nanoscale material.

36 MATERIALS SCIENCE↗

Mechanical behavior simulation of MEMS-based cantilever beam using COMSOL multiphysics

This paper presents the studies of mechanical behavior of MEMS cantilever beam made of poly-silicon material, using the coupling of three application modes (plane strain, electrostatics and the moving mesh) of COMSOL Multi-physics software. The cantilevers playing a key role in Micro Electro-Mechanical Systems (MEMS) devices (switches, resonators, etc) working under potential shock. This is why they require actuation under predetermined conditions, such as electrostatic force or inertial force. In this paper, we present mechanical behavior of a cantilever actuated by an electrostatic force. In addition to the simplification of calculations, the weight of the cantilever was not taken into account. Different parameters like beam displacement, electrostatics force and stress over the beam have been calculated by finite element method after having defining the geometry, the material of the cantilever model (fixed at one of ends but is free to move otherwise) and his operational space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Electronic structure and atomic level complexity in Al 0.5 TiZrPdCuNi high-entropy alloy in glass phase

We present that high entropy alloys (HEAs), or concentrated solid solution alloys, are chemically complex metallic solid solutions in which five or more elements occupy the same crystallographic lattice sites with nearly equal compositions. The high degree of chemical disorder gives rise to considerable local lattice distortions, atomic-level stresses, and complex electronic structure, resulting in interesting properties. We calculated the electronic structure and the atomic-level stresses of Al x Ti y Zr y Pd y Cu y Ni y , x = 0.5, y = 1 (Al 0.5 TiZrPdCuNi) HEA in the glassy phase using the density functional theory (DFT) approach. We also briefly discuss the electronic structure in its crystalline phase. Whereas it has been reported recently that the crystalline phase of this HEA is obtained as a metastable phase during the crystallization of a glassy phase, the crystalline phase was found to be unstable at T = 0 in the DFT calculation. For this reason, we focus mainly on the glassy phase in this work. Lastly, the importance of charge transfer among elements on the atomic-level pressure and the role for atomic-level stresses to characterize the electronic and structural heterogeneity are discussed.

36 MATERIALS SCIENCE↗

Quantification of dislocation nucleation stress in TiN through high-resolution in situ indentation experiments and first principles calculations

Using the in situ indentation of TiN in a high-resolution transmission electron microscope, the nucleation of full as well as partial dislocations has been observed from {001} and {111} surfaces, respectively. The critical elastic strains associated with the nucleation of the dislocations were analyzed from the recorded atomic displacements, and the nucleation stresses corresponding to the measured critical strains were computed using density functional theory. The resolved shear stress was estimated to be 13.8 GPa for the partial dislocation 1/6 <110> {111} and 6.7 GPa for the full dislocation ½ <110> {110}. Moreover, such an approach of quantifying nucleation stresses for defects via in situ high-resolution experiment coupled with density functional theory calculation may be applied to other unit processes.

36 MATERIALS SCIENCE↗

Interface and embedded joint methods for modeling dynamic fracture opening by explosive products [Two methods for modeling dynamic fracture opening by explosive products]

Two computational approaches are proposed in the paper to model dynamic fracture opening by explosive products. The first method assumes that the fractures may be modeled using flow elements embedded along the mesh lines. This method models crack opening in a straightforward way by splitting the nodes of the computational grid. It can account for crack branching; however, the crack directions are constrained by existing mesh faces, which may lead to mesh dependence. Also, the stress in flow elements is calculated explicitly separate from the surrounding solid elements that can impose additional limits on the time step stability condition for explicit integration. The second approach uses embedded flow elements to model the cracks. Typical thickness of the cracks is much smaller than the element size. Therefore, gas pressure in the cracks is assumed to be in stress equilibrium with the element stress. To achieve this, the crack thickness and the state of the gas is updated simultaneously with the state of the solid element which contains the crack. Therefore, the time step is controlled by the explicit solver applied for the solid and does not depend on the thickness of the crack. In conclusion, the main disadvantage of the second approach is due to the complexity of modeling multiple intersecting cracks, which go through the same element. We discuss the areas of possible applications of these 2 methods and the ways to improve and enhance them for future practical applications.

58 GEOSCIENCES↗

Tunable intrinsic strain in two-dimensional transition metal electrocatalysts

Tuning surface strain is a powerful strategy for tailoring the reactivity of metal catalysts. Traditionally, surface strain is imposed by external stress from a heterogeneous substrate, but the effect is often obscured by interfacial reconstructions and nanocatalyst geometries. Here, we report on a strategy to resolve these problems by exploiting intrinsic surface stresses in two-dimensional transition metal nanosheets. Density functional theory calculations indicate that attractive interactions between surface atoms lead to tensile surface stresses that exert a pressure on the order of 10 5 atmospheres on the surface atoms and impart up to 10% compressive strain, with the exact magnitude inversely proportional to the nanosheet thickness. Atomic-level control of thickness thus enables generation and fine-tuning of intrinsic strain to optimize catalytic reactivity, which was confirmed experimentally on Pd(110) nanosheets for the oxygen reduction and hydrogen evolution reactions, with activity enhancements that were more than an order of magnitude greater than those of their nanoparticle counterparts.

Wang, Lei (ORCID:0000000204434231)↗