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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Review of Tools for Modeling Core Radial Expansion in Liquid Metal-Cooled Fast Reactors

Core radial expansion in liquid-metal cooled fast reactor systems is a well-known phenomenon that produces strong reactivity feedback effects. It is crucial from a safety standpoint to design a reactor with the proper core restraint system to guide expansion of the fuel assemblies into a formation that produces negative reactivity feedback in accident conditions. However, the modeling of core radial expansion and its associated reactivity feedback is extremely challenging. Liquid metal-cooled fast reactor designers (both industry and commercial) have pointed to improved modeling of core radial expansion as a key modeling challenge for these types of reactors. The Department of Energy Nuclear Energy Advanced Modeling and Simulation (DOE-NEAMS) program has an important role to play in helping to develop a robust, predictive tool for this phenomenon. A literature review has been performed to identify current simulation capabilities applicable to the prediction of core radial expansion in liquid metal-cooled fast reactors and the resultant reactivity feedback effects. An overview as well as a detailed description of the multi-physics phenomena underlying core radial expansion is given in the first two chapters. The objective of this report is to identify existing software that has been or could be applied to the core radial expansion problem, and then to identify possible paths to develop a robust, coupled Multiphysics tool for advanced analysis, in which all three physics (radiation transport, structural mechanics, thermal fluids) are taken into account considering feedback effects from each physics to the other. Several computer codes and workflows have been developed in the United States and abroad to perform individual aspects of radial expansion calculations or to perform loosely coupled analysis. No code system currently exists which tightly and robustly couples the neutronics, thermal hydraulics, and thermal mechanical physics with enough detail to fully resolve the complex core radial expansion reactivity feedback effects. The future availability of such a code system is of vital importance to fully understanding the reactivity feedback effects that occur due to radial expansion, and consequently to optimizing the design of the core restraint system. A potential code development path forward using MOOSE-based tools is suggested in order to leverage the natural tight coupling and robustness of MOOSE-based applications. Additionally, potential gaps for modeling and common assumptions are listed which require further investigation to ensure accuracy for prediction of deformations.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Investigating the Linear Thermal Expansion of Additively Manufactured Multi-Material Joining between Invar and Steel

This work investigated the linear thermal expansion properties of a multi-material specimen fabricated with Invar M93 and A36 steel. A sequence of tests was performed to investigate the viability of additively manufactured Invar M93 for lowering the coefficient of thermal expansion (CTE) in multi-material part tooling. Invar beads were additively manufactured on a steel base plate using a fiber laser system, and samples were taken from the steel, Invar, and the interface between the two materials. The CTE of the samples was measured between 40 °C and 150 °C using a thermomechanical analyzer, and the elemental composition was studied with energy dispersive X-ray spectroscopy. The CTE of samples taken from the steel and the interface remained comparable to that of A36 steel; however, deviations between the thermal expansion values were prevalent due to element diffusion in and around the heat-affected zone. The CTEs measured from the Invar bead were lower than those from the other sections with the largest and smallest thermal expansion values being 10.40 μm/m-K and 2.09 μm/m-K. In each of the sections, the largest CTE was measured from samples taken from the end of the weld beads. An additional test was performed to measure the aggregate expansion of multi-material tools. Invar beads were welded on an A36 steel plate. The invar was machined, and the sample was heated in an oven from 40 °C and 160 °C. Strain gauges were placed on the surface of the part and were used to analyze how the combined thermal expansions of the invar and steel would affect the thermal expansion on the surface of a tool. There were small deviations between the expansion values measured by gauges placed in different orientations, and the elongation of the sample was greatest along the dimension containing a larger percentage of steel. On average, the expansion of the machined Invar surface was 42% less than the expansion of the steel surface. The results of this work demonstrate that additively manufactured Invar can be utilized to decrease the CTE for multi-material part tooling.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The analytic structure of non-global logarithms: Convergence of the dressed gluon expansion

Non-global logarithms (NGLs) are the leading manifestation of correlations between distinct phase space regions in QCD and gauge theories and have proven a challenge to understand using traditional resummation techniques. Recently, the dressed gluon ex-pansion was introduced that enables an expansion of the NGL series in terms of a “dressed gluon” building block, defined by an all-orders factorization theorem. Here, we clarify the nature of the dressed gluon expansion, and prove that it has an infinite radius of convergence as a solution to the leading logarithmic and large-N c master equation for NGLs, the Banfi-Marchesini-Smye (BMS) equation. The dressed gluon expansion therefore provides an expansion of the NGL series that can be truncated at any order, with reliable uncertainty estimates. In contrast, manifest in the results of the fixed-order expansion of the BMS equation up to 12-loops is a breakdown of convergence at a finite value of α s log. We explain this finite radius of convergence using the dressed gluon expansion, showing how the dynamics of the buffer region, a region of phase space near the boundary of the jet that was identified in early studies of NGLs, leads to large contributions to the fixed order expansion. We also use the dressed gluon expansion to discuss the convergence of the next-to-leading NGL series, and the role of collinear logarithms that appear at this order. Finally, we show how an understanding of the analytic behavior obtained from the dressed gluon expansion allows us to improve the fixed order NGL series using conformal transformations to extend the domain of analyticity. Furthermore, this allows us to calculate the NGL distribution for all values of α s log from the coefficients of the fixed order expansion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1999

Ocean Domains and Maximum Degree of Spherical Harmonic and Orthonormal Expansions

Ocean domains used for the orthonormal (ON) systems are studied to determine the maximum degree of spherical harmonic and orthonormal expansions that can be constructed. Although it was shown that one domain was restricted to degree 24, others were shown could be constructed to determine expansions to at least degree 36. Since 1991 the maximum degree expansion used for several Ohio State studies has been 24. In this report it is shown that the maximum degree for the ocean domain used by Wang and Rapp [1994] was 32 and 29 for the domain used by Rapp, Zhang, Yi [1996]. A modification of the former domain was developed (D1e) that enabled a solution to degree 36 to be determined. A modification of the Rapp, Zhang, Yi domain (D7d) enabled a degree 30 solution to be made. Combination coefficients were developed for domain D1e, to degree 36, and to degree 30 for domain D7d. The degree 30 spherical harmonic expansion provided by Pavlis [1998] of the POCM_4B dynamic ocean topography (DOT), and the degree 30 part of the degree 360 expansion [Rapp. 1998] of the POCM_4B model was converted to an ON expansion valid for the D7d domain. The degree 36 part of the degree 360 expansion was converted to the ON expansion for the D1e domain. The square root of the degree variances of the various solutions were compared. The root mean square value of DOT from the Pai,lis expansion, after conversion to the ON system, was + or - 66.52 cm (D7d domain). The value from the degree 30 part of the 360 expansion was + or - 66.65 cm. The value based on the actual POCM-4B data, in the D7d domain, was + or - 66.74 cm showing excellent agreement with the ON results. If the spherical harmonic coefficients had been used the implied root mean square value was + or - 60.76 cm [Pavlis] and + or -59.70 cm [Rapp].

Rapp, R.↗
DOE OSTI2011

Thermal expansion in 3d-metal Prussian Blue Analogs-A survey study

We present a comprehensive study of the structural properties and the thermal expansion behavior of 17 different Prussian Blue Analogs (PBAs) with compositions M{sup II}{sub 3}[(M'){sup III}(CN){sub 6}]{sub 2}.nH{sub 2}O and M{sup II}{sub 2}[Fe{sup II}(CN){sub 6}].nH{sub 2}O, where M{sup II}=Mn, Fe, Co, Ni, Cu and Zn, (M'){sup III}=Co, Fe and n is the number of water molecules, which range from 5 to 18 for these compounds. The PBAs were synthesized via standard chemical precipitation methods, and temperature-dependent X-ray diffraction studies were performed in the temperature range between -150 deg. C (123 K) and room-temperature. The vast majority of the studied PBAs were found to crystallize in cubic structures of space groups Fm3-bar m, F4-bar 3m and Pm3-bar m. The temperature dependence of the lattice parameters was taken to compute an average coefficient of linear thermal expansion in the studied temperature range. Of the 17 compounds, 9 display negative values for the average coefficient of linear thermal expansion, which can be as large as 39.7x{sup 1}0{sup -6} K{sup -1} for Co{sub 3}[Co(CN){sub 6}]{sub 2}.12H{sub 2}O. All of the M{sup II}{sub 3}[Co{sup III}(CN){sub 6}]{sub 2}.nH{sub 2}O compounds show negative thermal expansion behavior, which correlates with the Irving-Williams series for metal complex stability. The thermal expansion behavior for the PBAs of the M{sup II}{sub 3}[Fe{sup III}(CN){sub 6}]{sub 2}.nH{sub 2}O family are found to switch between positive (for M=Mn, Co, Ni) and negative (M=Cu, Zn) behavior, depending on the choice of the metal cation (M). On the other hand, all of the M{sup II}{sub 2}[Fe{sup II}(CN){sub 6}].nH{sub 2}O compounds show positive thermal expansion behavior. - Graphical Abstract: The structure of Prussian Blue analogs (PBAs) consists of two types of metal centered octahedral units connected by cyanide ligand. Lattice and interstitial water molecules are present in these framework structures. All the PBAs of the M{sub 3}[Co(CN){sub 6}]{sub 2}.nH{sub 2}O family show negative thermal expansion (NTE) behavior. The lattice parameters and magnitude of NTE correlates inversely with the Irving-Williams series of metal complex stability. Highlights: > Thermal expansion behavior of 17 Prussian Blue Analogs has been studied via XRD. > Nine compounds display negative thermal expansion (NTE) behavior. > All compounds of the M{sup II}{sub 3}[Co{sup III}(CN){sub 6}]{sub 2} family exhibit NTE behavior. > Magnitude of the NTE in M{sup II}{sub 3}[Co{sup III}(CN){sub 6}]{sub 2} follows the order Mn>Fe>Co>Ni>Cu<Zn. > NTE materials show correlations with lattice parameters and Irving-Williams series.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Stimuli-responsive petroleum cement composite with giant expansion and enhanced mechanical properties

Shrinkage, as an inherent property of cement during the curing process, has been a concern in the oil & gas industry for centuries. Therefore, expansive cement has been studied for many decades, primarily through incorporation of expansive additives. Nevertheless, traditional expansive additives are not able to achieve the required expansive ratio or maintain a good mechanical property for the cement composite at extreme underground condition. Accordingly, a new generation of expansive additive, which not only has the required expansion, but also work at the downhole high temperature and high pressure environment, and maintain or even enhance the mechanical property, is highly desired. In this work, a high enthalpy storage shape memory polymer (SMP) as a new class of expansive additive is investigated. It is found that the cement composite achieves 1.4% circumferential expansion by only 6% by weight of SMP additives. The compressive strength and flexural strength are also enhanced at the same time, which is hardly achievable by other expansive additives with the same concertation. Good pumpability is also proved by rheological study. The mechanism controlling the enhanced properties is reveled through morphological study and element mapping analysis at the SMP/cement interface.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Preparation and structure of BiCrTeO{sub 6}: A new compound in Bi–Cr–Te–O system. Thermal expansion studies of Cr{sub 2}TeO{sub 6}, Bi{sub 2}TeO{sub 6} and BiCrTeO{sub 6}

Graphical abstract: A new compound BiCrTeO{sub 6} in the Bi–Cr–Te–O system was prepared by solid state route and characterized by X-ray diffraction method. The crystal structure of BiCrTeO{sub 6} shows that there is one distinct site for bismuth (Bi) atom (pink color), one chromium rich (Cr/Te = 68/32) (blue/green color), one tellurium rich (Te/Cr = 68/32) sites (green/blue color), and one distinct site for oxygen (O) atom (red color) in the unit cell. All cations in this structure show an octahedral coordination with oxygen atoms at the corners. The thermogram (TG) of the compound in air shows that it is stable up to 1103 K and decomposes thereafter. The thermal expansion behaviour of BiCrTeO{sub 6} was studied using high temperature X-ray diffraction method from room temperature to 923 K under vacuum of 10{sup −8} atmosphere and showed positive thermal expansion with the average volume thermal expansion coefficients of 16.0 × 10{sup −6}/K. - Highlights: • A new compound BiCrTeO{sub 6} in Bi–Cr–Te–O system was prepared and characterized. • The crystal structure of BiCrTeO{sub 6} was determined by Rietveld refinement method. • The structure of BiCrTeO{sub 6} shows an octahedral coordination for all the metal ions. • The thermal expansion behavior of BiCrTeO{sub 6} from room temperature to 923 K showed a positive thermal expansion. • The average volume thermal expansion coefficient for BiCrTeO{sub 6} is 16.0 × 10{sup −6}/K. - Abstract: A new compound BiCrTeO{sub 6} in Bi–Cr–Te–O system was prepared by solid state reaction of Bi{sub 2}O{sub 3}, Cr{sub 2}O{sub 3} and H{sub 6}TeO{sub 6} in oxygen and characterized by X-ray diffraction (XRD) method. It could be indexed on a trigonal lattice, with the space group P-31c, unit cell parameters a = 5.16268(7) Å and c = 9.91861(17) Å. The crystal structure of BiCrTeO{sub 6} was determined by Rietveld refinement method using the powder XRD data. Structure shows that there is one distinct site for bismuth (Bi) atom, one chromium rich (Cr/Te = 68/32), and one tellurium rich (Te/Cr = 68/32) sites, and one distinct site for oxygen (O) atom in the unit cell. All cations in this structure show an octahedral coordination with oxygen atoms at the corners. The thermogravimetric analysis (TGA) of the compound in air shows that it is stable up to 1103 K and decomposes thereafter. The thermal expansion behavior of Cr{sub 2}TeO{sub 6}, Bi{sub 2}TeO{sub 6} and BiCrTeO{sub 6} was studied using High Temperature X-ray diffraction (HTXRD) method from room temperature to 973, 873 and 923 K respectively under vacuum of 10{sup −8} atmospheres. All the compounds showed positive thermal expansion with the average volume thermal expansion coefficients of 14.38 × 10{sup −6}/K, 22.0 × 10{sup −6}/K and 16.0 × 10{sup −6}/K respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Self-similar and diffusive expansion of nonextensive plasmas

Exact analytical self-similar solution is presented for free collisionless expansion of a two-component plasma of inertial ions and nonextensive electrons into vacuum, using the generalized nonextensive velocity distribution for electrons. Furthermore, a hydrodynamic model of plasma expansion in the presence of the ambipolar diffusion caused by collisions among the plasma species, such as electrons and ions, is developed and a Fokker-Planck-like generalized diffusion equation for steady-state expansion of a nonextensive electron-ion plasma is derived. For the case of generalized statistics and in the absence of particle diffusion, the density, velocity, electric potential, and field of expansion profiles are exactly obtained and studied in terms of the self-similar parameter. It is found that superthermal electrons lead to an accelerated expansion of plasma compared to that of Maxwellian electrons. It is also revealed that the nonextensivity parameter plays a fundamental role on the density, velocity, electric potential, and field configuration of the expansion. Therefore, one is able to distinguish three different regimes q < 1, q = 1, and q > 1 for expansion corresponding to sub-nonextensive, extensive, and super-nonextensive statistical profiles for electrons, respectively. Current research can provide useful information and suggests techniques for investigation of the involved statistical mechanism on the role of the energetic electron fluid in the expansion of plasma in strong pulsed laser-matter interaction experiments. It is also shown that the particle diffusion expansion mechanism becomes more dominant for relatively large values of the nonextensivity parameter, q.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Atomic Linkage Flexibility Tuned Isotropic Negative, Zero, and Positive Thermal Expansion in MZrF 6 (M = Ca, Mn, Fe, Co, Ni, and Zn)

The controllable isotropic thermal expansion with a broad coefficient of thermal expansion (CTE) window is intriguing but remains challenge. Herein we report a cubic MZrF 6 series (M = Ca, Mn, Fe, Co, Ni and Zn), which exhibit controllable thermal expansion over a wide temperature range and with a broader CTE window (–6.69 to +18.23 × 10 –6 /K). In particular, an isotropic zero thermal expansion (ZTE) is achieved in ZnZrF 6 , which is one of the rarely documented hightemperature isotropic ZTE compounds. By utilizing temperature dependent high-energy synchrotron X-ray total scattering diffraction, it is found that the flexibility of metal···F atomic linkages in MZrF 6 plays a critical role in distinct thermal expansions. The flexible metal···F atomic linkages induce negative thermal expansion (NTE) for CaZrF 6 , whereas the stiff ones bring positive thermal expansion (PTE) for 6. Thermal expansion could be transformed from striking negative, to zero, and finally to considerable positive though tuning the flexibility of metal···F atomic linkages by substitution with a series of cations on M sites of MZrF 6 . In conclusion, the present study not only extends the scope of NTE families and rare high-temperature isotropic ZTE compounds but also proposes a new method to design systematically controllable isotropic thermal expansion frameworks from the perspective of atomic linkage flexibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Tunable thermal expansion in framework materials through redox intercalation

Thermal expansion properties of solids are of fundamental interest and control of thermal expansion is important for practical applications but can be difficult to achieve. Many framework type materials show negative thermal expansion when internal cages are empty but positive thermal expansion when additional atoms or molecules fill internal voids present, offering a potential route for control. Here we show that redox intercalation offers an effective method to control thermal expansion from positive to zero to negative by insertion of Li ions into the simple negative thermal expansion framework material ScF 3 , doped with 10% Fe to enable reduction. The small concentration of intercalated Li ions has a strong influence through steric hindrance of transverse fluoride ion vibrations, which directly controls the thermal expansion. As a result, redox intercalation of guest ions is thus likely to be a general and effective method for controlling thermal expansion in the many known framework materials with phonon-driven negative thermal expansion.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Thin-film chemical expansion of ceria based solid solutions: laser vibrometry study

The chemical expansion of Pr 0.1 Ce 0.9 O 2-δ (PCO) and CeO 2-δ thin films is investigated in the temperature range between 600 °C and 800 °C by laser Doppler vibrometry (LDV). It enables non-contact determination of nanometer scale changes in film thickness at high temperatures. The present study is the first systematic and detailed investigation of chemical expansion of doped and undoped ceria thin films at temperatures above 650 °C. The thin films were deposited on yttria stabilized zirconia substrates (YSZ), operated as an electrochemical oxygen pump, to periodically adjust the oxygen activity in the films, leading to reversible expansion and contraction of the film. This further leads to stresses in the underlying YSZ substrates, accompanied by bending of the overall devices. Film thickness changes and sample bending are found to reach up to 10 and several hundred nanometers, respectively, at excitation frequencies from 0.1 to 10 Hz and applied voltages from 0–0.75 V for PCO and 0–1 V for ceria. At low frequencies, equilibrium conditions are approached. As a consequence maximum thin-film expansion of PCO is expected due to full reduction of the Pr ions. The lower detection limit for displacements is found to be in the subnanometer range. At 800 °C and an excitation frequency of 1 Hz, the LDV shows a remarkable resolution of 0.3 nm which allows, for example, the characterization of materials with small levels of expansion, such as undoped ceria at high oxygen partial pressure. As the correlation between film expansion and sample bending is obtained through this study, a dimensional change of a free body consisting of the same material can be calculated using the high resolution characteristics of this system. A minimum detectable dimensional change of 5 pm is estimated even under challenging high-temperature conditions at 800 °C opening up opportunities to investigate electro-chemo-mechanical phenomena heretofore impossible to investigate. The expansion data are correlated with previous results on the oxygen nonstoichiometry of PCO thin films, and a defect model for bulk ceria solid solutions is adopted to calculate the cation and anion radii changes in the constrained films during chemical expansion. The constrained films exhibit anisotropic volume expansion with displacements perpendicular to the substrate plane nearly double that of bulk samples. The PCO films used here generate high total displacements of several 100 nm’s with high reproducibility. Consequently, PCO films are identified to be a potential core component of high-temperature actuators. They benefit not only from high displacements at temperatures where most piezoelectric materials no longer operate while exhibiting, low voltage operation and low energy consumption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

Multiple Pathways of Commodity Crop Expansion in Tropical Forest Landscapes

Commodity crop expansion, for both global and domestic urban markets, follows multiple land change pathways entailing direct and indirect deforestation, and results in various social and environmental impacts. Here we compare six published case studies of rapid commodity crop expansion within forested tropical regions. Across cases, between 1.7 percent and 89.5 percent of new commodity cropland was sourced from forestlands. Four main factors controlled pathways of commodity crop expansion: (i) the availability of suitable forestland, which is determined by forest area, agroecological or accessibility constraints, and land use policies, (ii) economic and technical characteristics of agricultural systems, (iii) differences in constraints and strategies between small-scale and large-scale actors, and (iv) variable costs and benefits of forest clearing. When remaining forests were unsuitable for agriculture and/or policies restricted forest encroachment, a larger share of commodity crop expansion occurred by conversion of existing agricultural lands, and land use displacement was smaller. Expansion strategies of large-scale actors emerge from context-specific balances between the search for suitable lands; transaction costs or conflicts associated with expanding into forests or other state-owned lands versus smallholder lands; net benefits of forest clearing; and greater access to infrastructure in already cleared lands. We propose five hypotheses to be tested in further studies: (i) land availability mediates expansion pathways and the likelihood that land use is displaced to distant, rather than to local places; (ii) use of already-cleared lands is favored when commodity crops require access to infrastructure; (iii) in proportion to total agricultural expansion, large-scale actors generate more clearing of mature forests than smallholders; (iv) property rights and land tenure security influence the actors participating in commodity crop expansion, the form of land use displacement, and livelihood outcomes; (v) intensive commodity crops may fail to spare land when inducing displacement. We conclude that understanding pathways of commodity crop expansion is essential to improve land use governance.

Forest↗
NASA NTRS2016

Reevaluating Suitability Estimates Based on Dynamics of Cropland Expansion in the Brazilian Amazon

Agricultural suitability maps are a key input for land use zoning and projections of cropland expansion. Suitability assessments typically consider edaphic conditions, climate, crop characteristics, and sometimes incorporate accessibility to transportation and market infrastructure. However, correct weighting among these disparate factors is challenging, given rapid development of new crop varieties, irrigation, and road networks, as well as changing global demand for agricultural commodities. Here, we compared three independent assessments of cropland suitability to spatial and temporal dynamics of agricultural expansion in the Brazilian state of Mato Grosso during 2001 2012. We found that areas of recent cropland expansion identified using satellite data were generally designated as low to moderate suitability for rainfed crop production. Our analysis highlighted the abrupt nature of suitability boundaries, rather than smooth gradients of agricultural potential, with little additional cropland expansion beyond the extent of the flattest areas (0-2% slope). Satellite-based estimates of the interannual variability in the use of existing crop areas also provided an alternate means to assess suitability. On average, cropland areas in the Cerrado biome had higher utilization (84%) than croplands in the Amazon region of northern Mato Grosso (74%). Areas of more recent expansion had lower utilization than croplands established before 2002, providing empirical evidence for lower suitability or alternative management strategies (e.g., pasture soya rotations) for lands undergoing more recent land use transitions. This unplanted reserve constitutes a large area of potentially available cropland (PAC)without further expansion, within the management limits imposed for pest management and fallow cycles. Using two key constraints on future cropland expansion, slope and restrictions on further deforestation of Amazon or Cerrado vegetation, we found little available flat land for further legal expansion of crop production in Mato Grosso. Dynamics of cropland expansion from more than a decade of satellite observations indicated narrow ranges of suitability criteria, restricting PAC under current policy conditions, and emphasizing the advantages of field-scale information to assess suitability and utilization.

Morton, Douglas C.↗
DOE OSTI2022

The impact of anisotropic thermal expansion on the isothermal annealing of polycrystalline α -uranium

Although grain growth impacts microstructural evolution in a wide variety of materials systems, the effect of anisotropic thermal expansion on grain boundary mobility and texture evolution has not been widely studied. Anisotropic thermal expansion occurs in multiple non-cubic metals, and the thermomechanical processing behavior of these materials can be better understood with further study into the impact of thermal expansion on grain boundary mobility and texture evolution. In this work, we develop a mesoscale phase field model of grain growth that includes the effect of anisotropic thermal expansion, which is applied to study polycrystalline α-uranium, a highly anisotropic metal. Three-dimensional simulations on polycrystalline a-uranium with and without thermal expansion eigenstrains are performed to study the grain boundary mobility and texture evolution as a function of temperature. A strain-free temperature of 933 K is selected, and the system is studied at within the range of 873 – 933 K at intervals of ten degrees, resulting in increasing thermal eigenstrain with decreasing temperature. We also estimate a grain boundary mobility prefactor and activation energy based on existing experimental data of isothermal annealing of α-uranium. The grain boundary mobility is found to display significant deviation from Arrhenius behavior with the inclusion of thermal expansion eigenstrain as the amount of thermal eigenstrain (and thus elastic strain energy within the system) increases. This result explains an experimentally observed grain boundary mobility deviation from Arrhenius behavior. Furthermore, the texture evolution is affected, such that the grain orientations become less random with increasing thermal eigenstrain, which could explain experimentally observed texture behavior. These results indicate that the effect of thermal expansion should be considered when predicting the thermomechanical processing behavior of α-uranium and other materials with anisotropic thermal expansion.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Hoberman-sphere-inspired lattice metamaterials with tunable negative thermal expansion

Materials with engineered thermal expansion coefficients, capable of avoiding failure or irreversible destruction of structures and devices, are important for aerospace, civil, biomedical, optics, and semiconductor applications. In natural materials, thermal expansion usually cannot be adjusted easily and a negative thermal expansion coefficient is still uncommon. Here we propose a novel architected lattice bi-material system, inspired by the Hoberman sphere, showing a wide range of tunable thermal expansion coefficient from negative to positive, -1.04 x 10 -3 degrees C-1 to 1.0 x 10 -5 degrees C-1. Numerical simulations and analytical formulations are implemented to quantify the evolution of the thermal expansion coefficients and reveal the underlying mechanisms responsible for this unusual behavior. We show that the thermal expansion coefficient of the proposed metamaterials depends on the thermal expansion coefficient ratio and the axial stiffness ratio of the constituent materials, as well as the bending stiffness and the topological arrangement of the constitutive elements. The finding reported here provides a new routine to design architected metamaterial systems with tunable negative thermal expansion for a wide range of potential applications.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Thermal expansion of lanthanum silicate oxyapatite (La{sub 9.33+2x}(SiO{sub 4}){sub 6}O{sub 2+3x}), lanthanum oxyorthosilicate (La{sub 2}SiO{sub 5}) and lanthanum sorosilicate (La{sub 2}Si{sub 2}O{sub 7})

Four types of powder specimens of La{sub 9.33}(SiO{sub 4}){sub 6}O{sub 2} (space group P6{sub 3}/m and Z=1), La{sub 9.33+2x}(SiO{sub 4}){sub 6}O{sub 2+3x} with 0.06{<=}x{<=}0.13 (P6{sub 3}/m and Z=1), La{sub 2}SiO{sub 5} (P2{sub 1}/c and Z=4) and La{sub 2}Si{sub 2}O{sub 7} (P2{sub 1}/c and Z=4) were examined by high-temperature X-ray powder diffractometry to determine the changes in unit-cell dimensions up to 1473 K. The anisotropy of thermal expansion was demonstrated for the former two crystals to clarify the thermal behaviors of the highly c-axis-oriented polycrystals. With La{sub 9.33}(SiO{sub 4}){sub 6}O{sub 2}, the linear expansion coefficient of the a-axis ({alpha}{sub a}) was 4.8 Multiplication-Sign 10{sup -6} K{sup -1} and that of the c-axis ({alpha}{sub c}) was 1.8 Multiplication-Sign 10{sup -6} K{sup -1} in the temperature range from 298 to 1473 K. The {alpha}{sub a}- and {alpha}{sub c}-values of La{sub 9.33+2x}(SiO{sub 4}){sub 6}O{sub 2+3x} (0.06{<=}x{<=}0.13) were, respectively, 5.9 Multiplication-Sign 10{sup -6} K{sup -1} and 2.3 Multiplication-Sign 10{sup -6} K{sup -1}. The coefficients of mean linear thermal expansion were 4.9 Multiplication-Sign 10{sup -6} K{sup -1} for La{sub 2}SiO{sub 5} and 6.0 Multiplication-Sign 10{sup -6} K{sup -1} for La{sub 2}Si{sub 2}O{sub 7}, which describe the thermal expansion behaviors of the randomly grain-oriented polycrystalline materials. - Graphical abstarct: Temperature dependence of the coefficients of thermal expansion (CTE). The linear CTE along the a-axes for La{sub 9.33}(SiO{sub 4}){sub 6}O{sub 2} and La{sub 9.33+2x}(SiO{sub 4}){sub 6}O{sub 2+3x} with 0.06{<=}x{<=}0.13. The mean linear CTE for La{sub 2}SiO{sub 5} and La{sub 2}Si{sub 2}O{sub 7}. Highlights: Black-Right-Pointing-Pointer We examined the thermal expansion of La{sub 9.33+2x}(SiO{sub 4}){sub 6}O{sub 2+3x} (x=0 and 0.06{<=}x{<=}0.13), La{sub 2}SiO{sub 5} and La{sub 2}Si{sub 2}O{sub 7} Black-Right-Pointing-Pointer Unit-cell dimensions were determined up to 1473 K by high-temperature X-ray diffraction Black-Right-Pointing-Pointer Anisotropic expansion was clarified for La{sub 9.33+2x}(SiO{sub 4}){sub 6}O{sub 2+3x} (x=0 and 0.06{<=}x{<=}0.13) Black-Right-Pointing-Pointer Mean linear thermal expansion was determined for La{sub 2}SiO{sub 5} and La{sub 2}Si{sub 2}O{sub 7.}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Use of a Dual-Structure Constitutive Model for Predicting the Long-Term Behavior of an Expansive Clay Buffer in a Nuclear Waste Repository

Expansive soils are suitable as backfill and buffer materials in engineered barrier systems to isolate heat-generating nuclear waste in deep geological formations. The canisters containing nuclear waste would be placed in tunnels excavated at a depth of several hundred meters. The expansive soil should provide enough swelling capacity to support the tunnel walls, thereby reducing the impact of the excavation-damaged zone on the long-term mechanical and flow-barrier performance. In addition to their swelling capacity, expansive soils are characterized by accumulating irreversible strain on suction cycles and by effects of microstructural swelling on water permeability that for backfill or buffer materials can significantly delay the time it takes to reach full saturation. In order to simulate these characteristics of expansive soils, a dual-structure constitutive model that includes two porosity levels is necessary. The authors present the formulation of a dual-structure model and describe its implementation into a coupled fluid flow and geomechanical numerical simulator. The authors use the Barcelona Basic Model (BBM), which is an elastoplastic constitutive model for unsaturated soils, to model the macrostructure, and it is assumed that the strains of the microstructure, which are volumetric and elastic, induce plastic strain to the macrostructure. The authors tested and demonstrated the capabilities of the implemented dual-structure model by modeling and reproducing observed behavior in two laboratory tests of expansive clay. As observed in the experiments, the simulations yielded nonreversible strain accumulation with suction cycles and a decreasing swelling capacity with increasing confining stress. Finally, the authors modeled, for the first time using a dual-structure model, the long-term (100,000 years) performance of a generic heat-generating nuclear waste repository with waste emplacement in horizontal tunnels backfilled with expansive clay and hosted in a clay rock formation. The thermo-hydro-mechanical results of the dual-structure model were compared with those of the standard single-structure BBM. The main difference between the simulation results from the two models is that the dual-structure model predicted a time to fully saturate the expansive clay barrier on the order of thousands of years, whereas the standard single-structure BBM yielded a time on the order of tens of years. These examples show that a dual-structure model, such as the one presented here, is necessary to properly model the thermo-hydro-mechanical behavior of expansive soils.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Expansion techniques for collisionless stellar dynamical simulations

We present graphics processing unit (GPU) implementations of two fast force calculation methods based on series expansions of the Poisson equation. One method is the self-consistent field (SCF) method, which is a Fourier-like expansion of the density field in some basis set; the other method is the multipole expansion (MEX) method, which is a Taylor-like expansion of the Green's function. MEX, which has been advocated in the past, has not gained as much popularity as SCF. Both are particle-field methods and optimized for collisionless galactic dynamics, but while SCF is a 'pure' expansion, MEX is an expansion in just the angular part; thus, MEX is capable of capturing radial structure easily, while SCF needs a large number of radial terms. We show that despite the expansion bias, these methods are more accurate than direct techniques for the same number of particles. The performance of our GPU code, which we call ETICS, is profiled and compared to a CPU implementation. On the tested GPU hardware, a full force calculation for one million particles took ∼0.1 s (depending on expansion cutoff), making simulations with as many as 10{sup 8} particles fast for a comparatively small number of nodes.

79 ASTRONOMY AND ASTROPHYSICS↗