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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

The Innograph irradiations; HTR graphite material properties from 0 to 25 DPA - 18541

In the fifth, sixth, and seventh Framework Program of the European Commission, the Nuclear Research and Consultancy Group (NRG) have conducted a large graphite irradiation program for the development of High Temperature Reactor technology. The graphite irradiation program comprises five irradiations executed in the High Flux Reactor (HFR) in Petten, resulting in design curves at irradiation temperatures between 650 deg. C and 950 deg. C. The neutron doses of these irradiations, called INNOGRAPH, range from 1 dpa to 23 dpa. The irradiation facilities contained present day available graphite grades: NBG-10, NBG-17, NBG-18, NBG-20, NBG-25, PCEA, PPEA, PCIB, LPEB, IG-110 and IG-430. The post-irradiation examination of the INNOGRAPH samples is focused on dimensional changes, dynamic Young s modulus, coefficient of thermal expansion (CTE) and coefficient of thermal conductivity. Irradiation behaviour of HTR candidate graphite grades are compared with respect to manufacturing process and raw coke material. Accuracy and reliability of irradiation parameters and post irradiation examination methods are essential for safety and performance relevant material property determination, in particular for probabilistic material behaviour such as graphite. Considerations on quality requirements with regards to graphite material property determination are therefore included in the paper. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

FM-BEM simulation of 3-D microvoid and microcrack graphite models with Python and ABAQUS/CAE pre-processing - 18603

The mechanical property and structural integrity of graphite structure have an important significance on the safe operation of high temperature gas cooled reactor. The graphite is porous media, the structural deficiencies such as microcracks and microvoids in it have great influence on its material mesoscopic structure and mechanical parameter. The shape and size distribution of microvoids and microcracks at different oxidation degree have a great influence on the overall performance. In order to simulate the geometric structure of the oxidized graphite, we used Python script to pre-process in Abaqus/CAE and this leads to different graphite models with different oxidation degrees. Then, these models were set with our pre-designed force boundary conditions and displacement boundary conditions. The models information was output to a FMBEM solver written by C++ code and the graphite s equivalent young s modulus and other mechanic parameters were calculated. In this paper, based on the 3- D microvoid and microcrack graphite models simulation, we studied the influence of the change of mesoscopic structure on graphite's mechanical property. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Mechanical Properties of Irradiated U-10wt%Mo Alloy Degraded by Porosity Development

A plate-type nuclear fuel consisting of a solid monolithic foil of U-10wt%Mo is under development for use in the United States’ high performance research reactors. In support of developing this fuel, the fuel has been fabricated for the first time by a commercial fuel vendor and subsequently irradiated in a test reactor. This provides an opportunity to evaluate post-irradiation mechanical properties of commercially fabricated fuel. Four-point bend testing was conducted on the irradiated U-10Mo fuel and the data produced includes bending strength and Young’s modulus. Although the material behaves in a brittle manner due to the developed porosity, a general trend of strength and modulus reduction are found as fission density increases. The data produced is evaluated using both Weibull statistics and a modulus degradation model with recommendations provided.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Lattice Structured Lightweight Structural Materials

The development of lightweight structural materials is crucial for enhancing the performance and deployment feasibility of fission batteries. This study aims to produce lightweight structural materials whose strength-to-weight ratios exceed those of current widely used structural materials. To achieve this, advanced modeling and simulation tools were employed to design lattice structures with different lattice parameters and different lattice types. A process was successfully developed for transforming lattice-structured models into Multiphysics Object Oriented Simulation Environment (MOOSE) inputs. Finite element modeling (FEM) was used to simulate the uniaxial tensile testing of the lattice-structured parts to investigate the stress distribution at a given displacement. The modeling results showed that the lattice-structured sample displayed a lower Young’s modulus in comparison to the solid material; the increase in solid shell thickness and blend radius enhances the mechanical performance; and the effect of unit cell size on macro scale stress is minimal. Tensile testing was conducted on the solid and lattice-structured materials fabricated by laser powder bed fusion (LPBF) additive manufacturing. The experimental results agreed well with the model prediction. The approach of using modeling as a guiding tool for preliminary material design can significantly save time and cost for new material development.

lightweight material↗
DOE OSTI2025

Design and Development of Novel Equiatomic Refractory Multi Principal elemental Alloys Based on MoNbTi System for Use in Irradiation Environments

Multi Principal Elemental Alloys (MPEA) have emerged as promising materials for next-generation nuclear reactors due to their exceptional irradiation resistance. Eight equiatomic MPEA based on the MoNbTi system, comprising of elements with low thermal neutron absorption cross-sections were explored using a combined approach employing empirical parameter estimations, and CALPHAD simulations by which the phases and elemental segregation observed in all the alloys in the as-cast state were predicted. Solution heat treatment at 1500°C transformed five alloys into single-phase matrix materials, enhancing homogeneity and reducing hardness. The densities of the alloys ranged between 6.47 to 7.68 g/cm3, hardness between 472 and 656 VHN, Young’s modulus between 142 GPa to 169 GPa, shear modulus between 54 GPa and 62 GPa, bulk modulus between 117 GPa to 194 GPa and Poisson’s ratio between 0.3 to 0.35. The in-situ high temperature Xray diffraction results, differential scanning calorimetry and dilatometry results up to 1000°C suggested the high temperature phase stability of the MPEA. Subsequent ageing heat treatment at 800 and 1000 oC for 96 hours revealed significant secondary phase precipitation in MoNbTiZr, MoNbTiZrV, and MoNbTiCrA. Oxidation studies at 800 oC for 24 hours in air revealed superior oxidation resistance and cubic rate law dependence in Cr containing MPEA especially in MoNbTiCrAl, while severe mass gain resulting in total disintegration and exfoliation in MoNbTiZr and MoNbTiZrV. This comprehensive study underscores the potential of novel MPEA as promising materials for advanced nuclear reactor applications, shedding light on their microstructural control, mechanical properties, thermal stability, and oxidation resistance.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Yttrium aluminium garnet under pressure: Structural, elastic, and vibrational properties from ab initio studies

The structural, elastic, and vibrational properties of yttrium aluminum garnet Y{sub 3}Al{sub 5}O{sub 12} are studied under high pressure by ab initio calculations in the framework of the density functional theory. The calculated ground state properties are in good agreement with the available experimental data. Pressure dependences of bond length and bulk moduli of the constituent polyhedra are reported. The evolution of the elastic constants and the major elastic properties, Young and shear modulus, Poisson's ratios, and Zener anisotropy ratio, are described. The mechanical stability is analyzed, on the light of “Born generalized stability criteria,” showing that the garnet is mechanically unstable above 116 GPa. Symmetries, frequencies, and pressure coefficients of the Raman-active modes are discussed on the basis of the calculated total and partial phonon density of states, which reflect the dynamical contribution of each atom. The relations between the phonon modes of Y{sub 3}Al{sub 5}O{sub 12} and the internal and external molecular modes of the different polyhedra are discussed. Infrared-active modes, as well as the silent modes, and their pressure dependence are also investigated. No dynamical instabilities were found below 116 GPa.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Temperature dependence of the elastic moduli and damping for polycrystalline LiF-22 pct CaF2 eutectic salt

Young's and shear moduli and damping were measured for as-cast polycrystalline LiF-(22 mol pct)CaF2 eutectic specimens as a function of temperature using the piezoelectric ultrasonic composite oscillator technique. The shear modulus decreased with increasing temperature from about 40 GPa at 295 K to about 30 GPa at 1000 K, while the Young modulus decreased from about 115 GPa at 295 K to about 35 GPa at 900 K. These values are compared with those derived from the rule of mixtures using elastic moduli data for LiF and CaF2 single crystals. It is shown that, while the shear modulus data agree reasonably well with the predicted trend, there is a large discrepancy between the theoretical calculations and the Young modulus values, where this disagreement increases with increasing temperature.

Wolfenden, A.↗
DOE OSTI2020

Elastic Properties of Plasma-Exposed Tungsten Predicted by Molecular-Dynamics Simulations

We report results of systematic molecular-dynamics computations of the elastic properties of single-crystalline tungsten containing structural defects, voids and overpressurized He nanobubbles, related to plasma exposure of tungsten serving as a plasma- facing component (PFC) in nuclear fusion devices. Our computations reveal that the empty voids are centers of dilatation resulting in development of tensile stress in the tungsten matrix, whereas He-filled voids (nanobubbles) introduce compressive stress in the plasma-exposed tungsten. We find that the dependence of the elastic moduli of plasma-exposed tungsten, namely, the bulk, Young, and shear modulus, on its void fraction follows a universal exponential scaling relation. We also find that the elastic moduli of plasma-exposed tungsten soften substantially as a function of He content in the tungsten matrix, following an exponential scaling relation; this He-induced exponential softening is in addition to the softening caused in the matrix with increasing temperature. A systematic characterization of the dependence of the elastic moduli on the He bubble size reveals that He bubble growth affects significantly both the bulk modulus and the Poisson ratio of plasma-exposed tungsten, while its effect on the Young and shear moduli of the plasma-exposed material is weak. Our findings contribute directly to the development of a structure-properties database that is required for the predictive modeling of the dynamical response of PFCs in nuclear fusion devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Ionic Liquid Platform for Spinning Composite Chitin–Poly(lactic acid) Fibers

In the design of stronger chitin fibers reinforced with poly(lactic acid) (PLA), during this work, an ionic-liquid-based (IL-based) approach was developed in which both polymers were codissolved in an 1-ethyl-3-methylimidazolium acetate ([C 2 mim][OAc]) and wet-jet spun into composite fibers. Chitin, directly extracted from shrimp shell, had a solubility in the IL of 2.75 wt %, while PLA of MW 700 000 g/mol had a solubility of 49 wt %. Keeping the IL saturated in chitin, homogeneous solutions of chitin and PLA could be obtained up to 27 wt % (relative to the IL) PLA. Spinning dopes were prepared by maintaining the chitin concentration relative to the IL at 1.75 wt % and adding PLA in chitin to PLA weight ratios of 1:0.1 through 1:1 (PLA concentrations of 0.175–1.75 wt % relative to the IL). Homogeneous chitin/PLA fibers could be spun when the chitin to PLA ratio was between 1:0.1 and 1:0.3. The tensile strength and plasticity of the fibers depended on the chitin to PLA ratio with the highest plasticity (8.8% vs 3.0% for pure chitin fibers), strength (112 vs 71 MPa), and stiffness (5.9 vs 4.2 GPa) observed for fibers with a chitin to PLA ratio of 1:0.3. Studies of the fracturing surface of the fibers indicated that fracturing occurred through an initial disruption of the interactions between polymer chains, followed by complete fiber breakage. The work not only demonstrates that homogeneous composite fibers can be spun using a biopolymer and PLA additive, but also suggests a versatile platform for preparation of multiple biopolymer–PLA materials using solution processing methods.

1-Ethyl-3-methylimidazolium acetate↗
DOE OSTI2016

Effect of transition metal substitution on elastoplastic properties of LiMn 2 O 4 spinel

LiMn 2 O 4 (LMO) derivatives partially substituted with transition metals (e.g., Ni) have received attention for their higher energy density achieved at higher charge voltage than pure LMO, and may be attractive cathode candidates for emerging all solid state batteries. Accurate mechanical properties of these high voltage spinels are required for prediction of electrode and electrolyte fracture that may compromise battery lifetime and performance. In this work, we quantified the Young’s elastic modulus E and hardness H for LMO, LiMn 1.5 Ni 0.5 O 4 (LMNO), and LiMn 1.5 Ni 0.42 Fe 0.08 O 4 (LMNFO) spinel microparticles via instrumented grid nanoindentation. Elastic modulus E and hardness H increased by more than 40% (up to 145 and 11 GPa, respectively) as a result of Ni or Ni/Fe substitution; such substitution also reduces the lattice parameter and increases the oxidization state of Mn. In conclusion, these results demonstrate how changes in transition metal occupancy can significantly affect the mechanical properties of LMO spinel, and provide critical parameters for designing against fracture in all solid state batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Adaptive strategies for materials design using uncertainties

Here, we compare several adaptive design strategies using a data set of 223 M2AX family of compounds for which the elastic properties [bulk (B), shear (G), and Young’s (E) modulus] have been computed using density functional theory. The design strategies are decomposed into an iterative loop with two main steps: machine learning is used to train a regressor that predicts elastic properties in terms of elementary orbital radii of the individual components of the materials; and a selector uses these predictions and their uncertainties to choose the next material to investigate. The ultimate goal is to obtain a material with desired elastic properties in as few iterations as possible. We examine how the choice of data set size, regressor and selector impact the design. We find that selectors that use information about the prediction uncertainty outperform those that don’t. Our work is a step in illustrating how adaptive design tools can guide the search for new materials with desired properties.

36 MATERIALS SCIENCE↗
DOE OSTI2014

High quality factor nanocrystalline diamond micromechanical resonators limited by thermoelastic damping

We demonstrate high quality factor thin-film nanocrystalline diamond micromechanical resonators with quality factors limited by thermoelastic damping. Cantilevers, single-anchored and double-anchored double-ended tuning forks, were fabricated from 2.5 μm thick in-situ boron doped nanocrystalline diamond films deposited using hot filament chemical vapor deposition. Thermal conductivity measured by time-domain thermoreflectance resulted in 24 ± 3 W m{sup −1} K{sup −1} for heat transport through the thickness of the diamond film. The resonant frequencies of the fabricated resonators were 46 kHz–8 MHz and showed a maximum measured Q ≈ 86 000 at f{sub n} = 46.849 kHz. The measured Q-factors are shown to be in good agreement with the limit imposed by thermoelastic dissipation calculated using the measured thermal conductivity. The mechanical properties extracted from resonant frequency measurements indicate a Young's elastic modulus of ≈788 GPa, close to that of microcrystalline diamond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Design for reliability of BEoL and 3-D TSV structures – A joint effort of FEA and innovative experimental techniques

Copper-TSVs for 3D-IC-integration generate novel challenges for reliability analysis and prediction, e.g. the need to master multiple failure criteria for combined loading including residual stress, interface delamination, cracking and fatigue issues. So, the thermal expansion mismatch between copper and silicon leads to a stress situation in silicon surrounding the TSVs which is influencing the electron mobility and as a result the transient behavior of transistors. Furthermore, pumping and protrusion of copper is a challenge for Back-end of Line (BEoL) layers of advanced CMOS technologies already during manufacturing. These effects depend highly on the temperature dependent elastic-plastic behavior of the TSV-copper and the residual stresses determined by the electro deposition chemistry and annealing conditions. That’s why the authors pushed combined simulative/experimental approaches to extract the Young’s-modulus, initial yield stress and hardening coefficients in copper-TSVs from nanoindentation experiments, as well as the temperature dependent initial yield stress and hardening coefficients from bow measurements due to electroplated thin copper films on silicon under thermal cycling conditions. A FIB trench technique combined with digital image correlation is furthermore used to capture the residual stress state near the surface of TSVs. The extracted properties are discussed and used accordingly to investigate the pumping and protrusion of copper-TSVs during thermal cycling. Moreover, the cracking and delamination risks caused by the elevated temperature variation during BEoL ILD deposition are investigated with the help of fracture mechanics approaches.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Complete Strain Mapping of Nanosheets of Tantalum Disulfide

Quasi-two-dimensional (quasi-2D) materials hold promise for future electronics because of their unique band structuresthat result in electronic and mechanical properties sensitive to crystal strains in all three dimensions. Quantifying crystal strain is a prerequisite to correlating it with the performance of the device, and calls for high resolution but spatially resolved rapid characterization methods. Here we show that using fly-scan nano X-ray diffraction we can accomplish a tensile strain sensitivity below 0.001% with a spatial resolution of better than 80 nm over a spatial extent of 100 µm on quasi 2D flakes of 1T-TaS2. Coherent diffraction patterns were collected from a ~100 nm thick sheet of 1T-TaS2 by scanning 12keV focused X-ray beam across and rotating the sample. We demonstrate that the strain distribution around micron and sub-micron sized ‘bubbles’ that are present in the sample may be reconstructed from these images. The experiments use state of the art synchrotron instrumentation, and will allow rapid and non-intrusive strain mapping of thin film samples and electronic devices based on quasi 2D materials.

nano X-ray diffraction↗
DOE OSTI2020

Predicting Elastic Properties of Materials from Electronic Charge Density Using 3D Deep Convolutional Neural Networks

Materials representation plays a key role in machine learning-based prediction of materials properties and new materials discovery. Currently both graph and three-dimensional (3D) voxel representation methods are based on the heterogeneous elements of the crystal structures. Here, we propose to use electronic charge density (ECD) as a generic unified 3D descriptor for materials property prediction with the advantage of possessing close relation with the physical and chemical properties of materials. We developed an ECD-based 3D convolutional neural networks (CNNs) for predicting the elastic properties of materials, in which CNNs can learn effective hierarchical features with multiple convolving and pooling operations. Extensive benchmark experiments over 2170 $Fm\bar3m$ face-centered-cubic materials show that our ECD-based CNNs can achieve good performance for elasticity prediction. Especially, our CNN models based on the fusion of elemental Materials-Agnostic Platform for Informatics and Exploration features and ECD descriptors achieved the best fivefold cross-validation performance. More importantly, we showed that our ECD-based CNN models can achieve significantly better extrapolation performance when evaluated over nonredundant data sets, where there are few neighbor-training samples around test samples. As an additional validation, we evaluated the predictive performance of our models on 329 materials of space group $Fm\bar3m$ by comparing to density functional theory calculated values, which shows a better prediction power of our model for bulk modulus than shear modulus. Because of the unified representation power of ECD, it is expected that our ECD-based CNN approach can also be applied to predict other physical and chemical properties of crystalline materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mechanical Properties of Irradiated U-10 wt. %Mo Alloy Degraded by Porosity Development

In this study, a plate-type nuclear fuel consisting of a solid monolithic foil of U-10 wt. %Mo is under development for use in the United States' high-performance research reactors. In support of developing this fuel, the fuel has been fabricated for the first time by a commercial fuel vendor and subsequently irradiated in a test reactor. This provides an opportunity to evaluate postirradiation mechanical properties of the commercially fabricated fuel. Four-point bend testing was conducted on the irradiated U-10Mo samples to generate the fuel material properties, including the modulus of elasticity and the bending strength. Although the material behaves in a brittle manner due to the accumulated porosity, a general trend of strength and modulus reduction was found as fission density increases. The data produced was evaluated using both Weibull statistics and a modulus degradation model with recommendations provided.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Ferroelasticity and spin-state transitions of LaCoO{sub 3}

A uniaxial compression test of polycrystalline lanthanum cobaltite (LCO) was performed to investigate mechanical behavior of LCO in the temperature range of 83–553 K. Prepared by solid-state reaction, the electrical resistivity and the linear expansion coefficient of polycrystalline LCO, measured between 80 and 1273 K, exhibit distinct changes attributed to spin-state transitions of cobalt ions around 100–200 K and 400–600 K, but are relatively constant between 200 and 400 K. The stress-strain curve obtained under uniaxial compression shows strong nonlinearity due to ferroelastic domain switching process between 83 and 553 K. Initial Young's moduli, critical stress, and dissipated energy evaluated from the stress-strain curves decrease by about a half with increasing the temperature, whereas there was no drastic changes even around the spin-state transition temperatures. The initial modulus agrees with the temperature dependence of the apparent Young's modulus measured under low-stress cyclic loading.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗