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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records

Analytical local stress model for UMo/Al dispersion fuel

The stress evolution occurring in UMo/Al dispersion fuel is important since it affects the fuel performance during irradiation. In this study, a new analytical model was developed to predict the local stresses in UMo/Al dispersion fuel. In the model, a hypothetical unit sphere composed of a UMo fuel particle, interaction layer (IL), and Al matrix was considered, and the governing equations for the stress-strain relationship, strain-displacement, and mechanical equilibrium were established using a spherical coordinate system. The mathematical derivations were obtained for local stresses in the radial and circumferential direction using a thick-walled sphere model. Furthermore, this analytical model employed the stress distribution as the boundary condition, which is calculated using a finite element model with homogenized fuel meat. The developed model’s solution scheme was verified against Abaqus solutions obtained for two irradiated plates with heterogeneous meat. The model calculated consistent results for interfacial stresses in the IL and Al matrix, indicating that the newly developed model was reliable when simultaneously calculating fission gas pressurization on the UMo/IL/Al composite, and the use of the stress distribution in the homogenized fuel meat as the boundary condition for the analytical model was acceptable

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Learning constitutive relations using symmetric positive definite neural networks

In this work, we present a new neural-network architecture, called the Cholesky-factored symmetric positive definite neural network (SPD-NN), for modeling constitutive relations in computational mechanics. Instead of directly predicting the stress of the material, the SPD-NN trains a neural network to predict the Cholesky factor of the tangent stiffness matrix, based on which the stress is calculated in incremental form. As a result of this special structure, SPD-NN weakly imposes convexity on the strain energy function, satisfies the second order work criterion (Hill's criterion) and time consistency for path-dependent materials, and therefore improves numerical stability, especially when the SPD-NN is used in finite element simulations. Depending on the types of available data, we propose two training methods, namely direct training for strain and stress pairs and indirect training for loads and displacement pairs. We demonstrate the effectiveness of SPD-NN on hyperelastic, elasto-plastic, and multiscale fiber-reinforced plate problems from solid mechanics. The generality and robustness of SPD-NN make it a promising tool for a wide range of constitutive modeling applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Transverse Young's modulus of carbon/glass hybrid fiber composites

Hybrid fiber composites offer designers a means of tailoring the stress–strain behavior of lightweight materials used in high-performance structures. While the longitudinal stress–strain behavior of unidirectional hybrid fiber composites has been thoroughly evaluated experimentally and analytically, relatively little information is available on the transverse behavior. The objective of the current investigation is to present data on the transverse modulus of elasticity of unidirectional composites with five different ratios of carbon and glass fiber and to compare the data with predictive and fitted models. The transverse modulus increases monotonically with the proportion of glass fiber in the composite. Finite element analysis was used to evaluate different ways to model voids in the matrix and allowed the unknown transverse properties of the carbon fibers to be backed out using experimental data from the all-carbon composite. The finite element results show that the transverse modulus can be accurately modeled if voids are modeled explicitly in the matrix region and if modulus is calculated based on stress applied along the minimum interfiber distance path between adjacent fibers arranged in a rectangular array. The transverse modulus was under-predicted by the iso-stress model and was well predicted by a modified iso-stress model and a modified Halpin–Tsai model.

Materials Science↗

Ductile-Phase Toughened Tungsten for Plasma Facing Materials (Final Report)

Tungsten (W) and W-alloys are the leading candidates for plasma-facing components in nuclear fusion reactors because of their high melting point, high temperature strength, good thermal conductivity and low sputtering yield, however, they are too brittle to serve a structural function. A variety of processing approaches were employed to fabricate ductile-phase-toughened (DPT) tungsten (W) composites, that includes consolidating elemental W powder with Cu- or WC-coated W-wires via spark plasma sintering (SPS). Laminated W-composites with Cu-foils were also fabricated by hot-pressing or brazing. Mechanical testing and analytical modeling were used to guide composite development. The fracture toughness of thin W plate or laminated W-composites was measured in three-point bending (3PB) at room temperature (RT). Crack arrest and crack bridging were observed for the laminated composites, and fracture resistance curves were successfully calculated. An analytical model of crack bridging was developed using the specimen geometry, matrix properties, and the stress-displacement function of a ductile reinforcement (“bridging law”) to calculate the fracture resistance curve (R-curve) and load-displacement curve (P-D curve) for any test specimen geometry. The code was also implemented to estimate the bridging law of an arbitrary composite using R-curve data. In another approach, commercially available liquid-phase sintered W alloys with four different compositions were characterized in terms of microstructure, tensile and fracture toughness at different specimen, size, geometry and testing temperatures. The room temperature (RT) average maximum load fracture toughness values (KIc or KJm ≈ 38 to 107 MPa√m) of WHA, containing only 3 to 10 wt.% of a NiFe-based ductile phase (DP), are ≈ 5 to 13 times higher than for monolithic W (≈ 8 MPa√m). Most RT tests show extensive stable ductile tearing (DT) at all W contents, including 97W (KJm ≈ 69 MPa√m), for small baseline bend bars (B=1.65mm, W=2B). Exceptions to DT, include RT elastic fracture at 97W observed in 3x larger specimens than the baseline specimens. However, the WHA KIc was still almost 5 times higher than that for monolithic W. The other exception to RT ductile tearing was for some of the 6 to 8x larger 95W alloy specimens that contained large ceramic initiating inclusions at the precrack front, along with lower DP%, with a KIc ≈ 59 MPa√m, compare to their stable DT KJm ≈ 82 MPa√m. Small specimen tests down to -196°C, to partially emulate irradiation hardening, also transition to elastic fracture at a temperature (-150 for 90W to -25ºC for 97W) that depends on the W content. However, even at -196°C, the KIc at 97W is ≈ 3 times that of monolithic W at RT. In contrast to classical ductile phase toughening by macrocrack bridging, WHA toughening mainly involves new mechanisms associated with arrest, blunting and bridging of numerous process zone microcracks. Later, these WHAs were used to fabricate W-WHA hybrid composites by coating elemental W powder on WHA using SPS. Three-point bend bars were fabricated and fracture toughness was tested at room temperature. Crack initiated and propagated from W-part to the WHA part for the well-bonded (interface) W-WHA composites for 90 and 92.5WHAs, however, crack arrested and diverted at/or through the interface for loosely bonded W-95/97WHAs with increasing load.

36 MATERIALS SCIENCE↗

Effect of stress evolution on microstructural behavior in U-Mo/Al dispersion fuel [Effect of stress on microstructural evolution in U-Mo/Al dispersion fuel]

U-Mo/Al dispersion fuel irradiated to high burnup at high power (high fission rate) exhibited microstructural changes such as deformation of the fuel particles, pore growth, and rupture of the Al matrix. The driving force for these microstructural changes was meat swelling caused by a combination of fuel particle swelling and interaction layer growth. Five miniplates with well-recorded fabrication data and irradiation conditions were selected, and their PIE data was analyzed. ABAQUS finite element analysis (FEA) was utilized to simulate the microstructural evolution of the plates. Using the simulation results shear stress, effective stress and hydrostatic stress exerted on both the fuel particles and the Al matrix were determined. The effects of fabrication and irradiation variables on stress-induced microstructural evolutions, such as pore growth in the interaction layers and Al matrix rupture, were investigated. The observed microstructural changes were consistent with the calculated stress distribution in the meat.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

High elongation achieved by band-like distribution of reinforcements in aluminum matrix composites

Highlights: • The high elongation of composites with high reinforcement content has been achieved by band-like distribution of ABO. • The band-like distribution of ABO could lead to more homogenous strain distribution by scattering the damages. • The cracks played a key role in the strain non-localization process, but have negligible contribution to the tensile strain. • A model of the relationship between the ductility enhancement and the band-like distribution of ABO was established. • The residual stresses induced by band-like distribution of ABO were theoretically calculated and experimentally measured. - Abstract: Ductile aluminum matrix composites reinforced by Al{sub 18}B{sub 4}O{sub 33} whisker (ABO) with band-like distribution (Band-like Aluminum Matrix Composites, BAMCs) were fabricated by powder metallurgy and extrusion followed by annealing. The cracks tend to nucleate in the ABO-rich bands, but the band-like structure induces compressive residual stress then suppresses the crack propagation and improves the strain transferring ability in the BAMCs. The denser and smaller cracks formed in the BAMCs with higher ABO volume fraction during tensile test. These cracks play an important role in the strain non-localization process, but have negligible contribution to the tensile strain.

36 MATERIALS SCIENCE↗

ELASTOMERIC MICROVASCULAR SELF-HEALING MATERIALS

Damaged elastomeric diaphragms within pneumatic controllers used in the oil and gas industry lead to an unintended release of methane. Self-healing microvascular materials capable of healing various types of damage have been fabricated. These microvascular materials are designed to replace currently available commercial diaphragms found in pneumatic controllers and provide a solution to reduce unintended methane leaks. Poly(dimethylsiloxane) (PDMS) was used as the main matrix material, with additional testing conducted on polyurethane and flexibilised epoxy materials. Microvascular networks were implemented into the elastomeric membranes to act as ves- sels to deliver healing agents to the damaged areas. The complex, interdigitated channel networks were created using a 3D printed custom compounded filament composed of polylactic acid (PLA) and tin(II) oxalate. Two-part liquid casting polymers were poured around the channels into a mould to create samples with the scaffolding of the microvascular channels intact. Hollow microvascular networks were created by placing the samples within a vacuum oven at 250◦C which causes the thermal depolymerisation of PLA into its gaseous monomers. The manufactured materials were placed in test stands and pressurized using nitrogen gas to determine their healing and mechanical behaviour. Self-healing behaviour was demonstrated using PDMS matrix materials and healing chemistries within a pressure test cell. This test cell was designed to detect any damage to a sample by record- ing an outlet pressure. Damages including puncture holes, diagonal cuts and star-shaped central iv cuts were applied to the samples and a reduction in the outlet pressure was recorded for all sam- ples. A variation in channel spacing and diameter was studied to determine the optimal design of the microvascular network for self-healing performance. The mechanical performance of elastomeric membrane materials within a diaphragmatic pressurised stand was observed. Deformations and strains around the channels and channel inter- sections at the midplane of the materials were recorded using digital image correlation. Normal stresses were calculated using Hooke’s law and the material properties of the PDMS matrix. A reduction in leak rate, implying the success of self-healing, was recorded within manu- factured diaphragm samples tested within a commercial valve. PDMS is the favourable material when compared to polyurethane and flexibilised epoxy for creating

03 NATURAL GAS↗

Reinforcement induced microcracking during the conversion of polymer-derived ceramics

This study investigates the role of discontinuous reinforcement on the microcracking of a preceramic polymer matrix during polymer to ceramic conversion. The material system comprised a carbosilane-based, preceramic polymer reinforced with mullite particles. The preceramic resin slurry was formulated for photopolymerization on a digital light projection 3D printer. Micro X-ray computed tomography, using a synchrotron light source, monitored a printed composite part during pyrolysis. The conversion of the carbosilane matrix into Si(O)C generated microcracks in the matrix that radially extended from particles. The likelihood of microcrack formation positively correlated with particle size. The largest particles (>10 4 µm 3 volume or >60 µm side length) always abutted microcracks, while the matrix surrounding smaller particles (<5 µm) was free of microcracks. Numerical calculations showed the particles resist the shrinking matrix during its conversion. This created tensile stresses within the matrix. The driving force for microcrack growth was also analyzed with regard to the influence of matrix material parameters, particle form-factor and crack length. These results reveal the need to consider the form factor of discontinuous reinforcements, with regard to the material properties of the polymer-derived ceramic, in order to reduce or eliminate defects in the final part.

36 MATERIALS SCIENCE↗

Fission gas retention of densely packed uranium carbonitride tristructural-isotropic fuel particles in a 3D printed SiC matrix

The Transformational Challenge Reactor (TCR) fuel form was designed to contain large, densely packed uranium carbonitride (UCN) tristructural-isotropic (TRISO) fuel particles within a 3D printed SiC matrix, increasing the uranium density compared to conventional TRISO fuel forms and offering full geometric freedom for core design. Here, this work summarizes initial low-burnup, high-power irradiation testing of TCR fuel materials, including loose UCN TRISO particles and integral fuel compacts with ~55% TRISO particles by volume, to evaluate fission gas retention. Fission gasses were fully retained in all loose particle tests and in integral compacts irradiated at low (<250 °C) surface temperatures. Initial testing at higher (~700–750 °C) fuel surface temperatures showed fission gas release (FGR) and complete fracture of three compacts, but no FGR was observed in later high temperature tests (~300–750 °C) of both fueled compacts and loose TRISO particles. Calculated thermal stresses in the failed compacts were far less than the measured strength of the SiC matrix and the stresses in some failed compacts were less than those in compacts that did not show FGR. Thermal stress-induced matrix cracks also would not cause complete fracture because the tensile stresses transition to compression in the higher temperature regions. Therefore, fuel failure was likely not caused by thermal stresses and may have been related to leakage currents from the electrical heaters and erratic fuel surface temperatures that were only observed in the test for which failure was observed. In any case, the matrix cracks propagated through the coatings of TRISO particles located in the high-density matrix regions on the peripheries of the compacts, resulting in measurable fission gas release. The discussion focuses on the importance of understanding matrix density distributions and the particle-matrix interface properties to prevent matrix cracks from causing TRISO particle failures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Real-space density kernel method for Kohn–Sham density functional theory calculations at high temperature

Kohn–Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute increasing numbers of partially occupied states. In this work, we present a density matrix based method for Kohn–Sham calculations at high temperatures that eliminates the need for diagonalization entirely, thus reducing the cost of such calculations significantly. Specifically, we develop real-space expressions for the electron density, electronic free energy, Hellmann–Feynman forces, and Hellmann–Feynman stress tensor in terms of an orthonormal auxiliary orbital basis and its density kernel transform, the density kernel being the matrix representation of the density operator in the auxiliary basis. Using Chebyshev filtering to generate the auxiliary basis, we next develop an approach akin to Clenshaw–Curtis spectral quadrature to calculate the individual columns of the density kernel based on the Fermi operator expansion in Chebyshev polynomials and employ a similar approach to evaluate band structure and entropic energy components. We implement the proposed formulation in the SPARC electronic structure code, using which we show systematic convergence of the aforementioned quantities to exact diagonalization results, and obtain significant speedups relative to conventional diagonalization based methods. Finally, we employ the new method to compute the self-diffusion coefficient and viscosity of aluminum at 116 045 K from Kohn–Sham quantum molecular dynamics, where we find agreement with previous more approximate orbital-free density functional methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Interactions between displacement cascade and dislocation and their influences on Peierls stress in Fe-20Cr-25Ni alloys

The interactions between dislocations and displacement cascades are investigated using molecular dynamics simulations. The primary knock-on atoms (PKAs) are placed at different distances to edge and screw dislocation lines. Specifically, an fcc Fe-20Cr-25Ni system is studied; the alloy is the based alloy for Alloy 709. The number of defects is calculated using Wigner-Seitz analysis in order to illustrate the effect of dislocations on cascades. The displacement cascades in systems containing dislocations tend to generate more total defects compared with bulk systems, but eventually lead to less surviving defects in the materials matrix due to interactions with dislocations. The changes in atomic structures of the dislocations after interacting with cascades are analyzed to understand how the primary damage affects dislocations. The displacement cascade potentially causes dislocation climb in edge dislocations and cross-slip in screw dislocations, which could serve as additional mechanisms contributing to the radiation-induced hardening (RIH) compared with conventional RIH models. To reveal this, Peierls stresses are calculated before and after cascades using molecular static simulations. This study provides critical information of how defect production and dislocations are correlated, especially when total dose is high, which needs to be taken into account in upper scale models, such as mean-field rate theory.

Lu, Zizhe↗

Multi-stage load partitioning in additively manufactured Al6061+TiC nanocomposite characterized by in-situ neutron diffraction

Metal matrix composites (MMCs), combining metal matrix and ceramic particles, exhibit high mechanical strength and stiffness compared to conventional metallic materials. During fusion-based additive manufacturing (AM), MMCs undergo a rapid heating and cooling thermal history, which affects the interfacial bonding, thermal misfit stress and mechanical load transfer behavior between the metal matrix and particles, thus impacting the bulk mechanical performance. Here, we investigate the deformation dynamics and phase-specific load transfer in fusion-based AMed Al6061 +TiC MMCs through in-situ neutron diffraction. By calculating the phase-specific lattice strains, a multi-stage load transfer and deformation behavior during uniaxial compression is revealed: (1) elastic deformation in Stage I for both phases; (2) sudden stress rebalance between two phases in Stage II, evidenced by a sudden decrease in Al lattice strain and increase in TiC; (3) active load carrying by both phases in Stage III, with both phases experiencing an increase in lattice strains. Further, the deformation mechanism of each stage is deducted by correlating the evolutions of the interphase stresses and peaks’ broadening and intensity of the Al matrix. The local plastic deformation of the Al matrix near the phase interface is triggered and leads to stress rebalancing in Stage II. The global plastic deformation subsequently propagates throughout the Al matrix in Stage III, and the composite is further hardened through both dislocation multiplication and load transfer. The findings offer valuable insights into deformation and load-sharing behavior in AMed MMCs.

36 MATERIALS SCIENCE↗

In situ characterization of residual stress evolution during heat treatment of SiC/SiC ceramic matrix composites using high-energy X-ray diffraction

Volumetric strains were measured in silicon carbide/silicon carbide melt-infiltrated ceramic matrix composites (CMCs) at ambient and high temperatures using high-energy synchrotron X-ray diffraction (XRD). Both silicon and silicon carbide constituents were interrogated utilizing a broad spectrum of diffracting planes that would be largely inaccessible to common laboratory XRD equipment. Residual room-temperature principal strains in the melt-infiltrated silicon phase were found to be approximately 1100 mu epsilon in compression, corresponding to stresses of approximately 300 MPa using simplifying constitutive assumptions. Residual room-temperature principal strains in silicon carbide particles found throughout the matrix were approximately 500 mu epsilon in tension, corresponding to approximately 300 MPa. Residual strains were found to decrease considerably as temperatures increased from ambient temperature to 1250 degrees C. Additionally, residual strains returned to approximately preheat treatment values after cool-down to ambient temperature. Strain measurements in the silicon phase were found to be significantly affected by dissolved boron dopant levels causing contraction of the silicon lattice. This contraction must be accounted for in high-temperature experiments for accurate calculation of stresses in the silicon phase.

36 MATERIALS SCIENCE↗

Insights into the physical and chemical properties of a cement-polymer composite developed for geothermal wellbore applications

To isolate injection and production zones from overlying formations and aquifers during geothermal operations, cement is placed in the annulus between well casing and formations. Wellbore cement can fracture due to chemical and physical stress. A polymer-cement (composite) with self-healing properties, stable at high temperatures, was recently developed by our group. Here we present data on the elemental distribution, mineral composition, internal microstructure, and tensile elasticity of this composite and how it compares to cement without polymer (control cement). Entrapped air porosity was similar between control cement (0.44% by volume) and composite (0.22% by volume). Total voids increased with polymer content in the cement (10% and 25% composite), and polymer was found to fill most of these voids. Polymer appears to act as a (cement hydration) retarder increasing the amount of unhydrated silicate minerals in the matrix. Tensile elasticity was improved for composites as compared to control cement, suggesting that the composite materials perform better under mechanical stress. Density-functional calculations reproduce the drop in Young’s modulus by about 60% observed experimentally when polymer is added to the cement. In addition, calculations indicate that the bonding interactions between the cement and polymer remain stable over the range of strain studied.

Rod, Kenton A. (ORCID:0000000318189094)↗

Repurposing the θ (Al 2 Cu) phase to simultaneously increase the strength and ductility of an additively manufactured Al–Cu alloy

The Al–Cu–Mn–Zr (ACMZ) cast family of alloys offers unique properties and value propositions for higher strength, higher temperature lightweight components of future vehicles. Earlier research has demonstrated trade-offs in the selection of the alloy chemistry in which an increase in Cu content from 6 up to 9 wt% improves hot tear resistance but lowers ductility. However, a recent study has demonstrated that higher-Cu (9Cu) ACMZ fabricated with laser powder bed fusion additive manufacturing (AM) results in an increase in both ductility and strength when compared to as-aged microstructure of cast 9Cu alloys. The mechanisms of differing mechanical performance of the cast and AM ACMZ alloys are elucidated in the current paper through the utilization of in situ high energy x-ray diffraction (HEXRD) tensile testing wherein lattice strains of different phases are calculated and correlated to their stresses. The ACMZ alloys consisted of theta (θ) and theta prime (θ') phases (both Al 2 Cu in nominal composition) within an aluminum matrix. The larger micron-size θ phase which decorated the grain boundaries in 9Cu ACMZ cast alloys recorded small lattice strains, while the submicron, homogeneously distributed θ phase in the 9Cu ACMZ AM alloy recorded considerably higher lattice strains. The maximum stress reached in the θ phase for the cast 9Cu alloy was found to be ~280 MPa, which was lower than the AM 9Cu alloy which registered a maximum stress of ~1.4 GPa. These measurements indicate that delayed fracture of the finer intermetallic phases simultaneously improves the ductility and strength of AM 9Cu alloy relative to the cast 9Cu alloy, which exhibits early fracture of the larger intermetallic particles.

36 MATERIALS SCIENCE↗

Hillock formation in co-deposited thin films of immiscible metal alloy systems

Hillocks are protruding sections of a surface that can influence the electronic and mechanical properties of a thin film. In monolithic films, these hillocks are formed due to thermally induced stress gradients during deposition. In this study, the surface morphology of co-sputtered immiscible Cu-X (X is a body centered cubic (BCC) group V or VI metal) thin films is characterized to elucidate the conditions that lead to hillock formation. Cu-Ta and Cu-Mo-Ag films were co-deposited with physical vapor deposition (PVD) magnetron sputtering at 25, 400, 600, and 800°C. A significant number of homogeneously distributed surface hillocks were observed only in the 600 and 800°C films. High-angle annular dark field (HAADF) cross-sectional imaging revealed significant Cu agglomerations underneath the protruding features. For the Cu-Ta films, the Cu was enveloped in a Cu-Ta nanocrystalline matrix. For Cu-Mo-Ag, the Cu was surrounded by Mo-Ag concentration modulations. While thermal stress gradients arise during deposition of immiscible metal films, biaxial stress calculations and literature cases reveal that they are not solely responsible for hillock formation. The observed morphologies align with a surface diffusion kinetic model that evaluates diffusion length of adatoms during deposition as a function of deposition temperature. Finally, this indicates a phase separation driving force paired with the constituent elements’ dissimilar mobilities at elevated deposition temperatures contribute to the presence of hillocks.

36 MATERIALS SCIENCE↗

First-Principle Construction of U(1) Symmetric Matrix Product States

The algorithm to calculate the sets of symmetry sectors for virtual indices of U(1) symmetric matrix product states (MPS) is described. The principal differences between open (OBC) and periodic (PBC) boundary conditions are stressed, and the extension of PBC MPS algorithm to projected entangled pair states is outlined.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Local stress within a granular molecular solvent matrix, a mechanism for individual ion hydration

The activity of water is important in many natural systems and directed processes. To better understand water activity, the hydration of individual ions is approximated for a recently developed speciation-based solution model. Here a matrix of values for hydration of complete salts (anion and cation) was used as source data to calculate individual ion hydration values. Some electrolytes were excluded from calculations of individual ion hydration due to the prevalence of ion pairing and resulting liberation of water upon ion pairing. Evaluation of the periodic trends emerging from individual ion hydration values suggests that ionic volume, relative to the volume of molecular water, dictates both modeled hydration requirements (related to vapor-liquid-equilibrium-derived activity) as well as properties historically described by hydrodynamic radius (ion diffusion and solution viscosity). When water is conceptualized as a granular three-dimensional matrix, solutes may function as substitutional defects (dilation or constriction) inducing local compressive or tensile stress. These results have implications on the mechanism of the Hofmeister series and series reversals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗