Phase Stability and Compressibility of 3R-MoN2 at High Pressure
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99 GENERAL AND MISCELLANEOUS↗
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Crystal structure of HgGa{sub 2}Se{sub 4} under compression
Highlights: ► Single crystals of HgGa{sub 2}Se{sub 4} with defect-chalcopyrite structure were synthesized. ► HgGa{sub 2}Se{sub 4} exhibits a phase transition to a disordered rock salt structure at 17 GPa. ► HgGa{sub 2}Se{sub 4} undergoes a phase transition below 2.1 GPa to a disordered zinc blende. - Abstract: We report on high-pressure x-ray diffraction measurements up to 17.2 GPa in mercury digallium selenide (HgGa{sub 2}Se{sub 4}). The equation of state and the axial compressibilities for the low-pressure tetragonal phase have been determined and compared to related compounds. HgGa{sub 2}Se{sub 4} exhibits a phase transition on upstroke toward a disordered rock-salt structure beyond 17 GPa, while on downstroke it undergoes a phase transition below 2.1 GPa to a phase that could be assigned to a metastable zinc-blende structure with a total cation-vacancy disorder. Thermal annealing at low- and high-pressure shows that kinetics plays an important role on pressure-driven transitions.
36 MATERIALS SCIENCE↗
Axial confinement of wire array Z-pinch precursor plasmas by a pulsed magnetic mirror field
A novel wire-array Z-pinch platform has been developed to study the effect of a pulsed magnetic mirror field on a collisional high energy density plasma. The mirror is driven in series with the Z-pinch target and, therefore, scales with driver current. Axial confinement is observed based on visible imaging and axial flow velocity measurements. The presence of axial compressing J xB force is determined indirectly based on Thomson scattering and interferometry measurements and corroborated by three-dimensional extended-MHD simulations. Compared to non-magnetized wire array Z-pinch, a modified pulsed mirror configuration is observed to increase precursor plasma thermal energy density by about 30%. If optimized, such a configuration could potentially improve magnetized liner inertial fusion performance by reducing axial plasma end loss.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Numerical and Experimental Investigations of Polyurethane Foam for Use as Cask Impact Limiter in Accidental Drop Scenarios - 12099
Rigid, closed-cell polyurethane foams are frequently used as cask impact limiters in nuclear materials and hazardous waste transport due to their high energy-absorption potential. When assessing the cask integrity in accidental scenarios based on numerical simulations, a description of the foam damping properties is required for different strain rates and for a wide temperature range with respect to waste heat generation in conjunction with critical operating and environmental conditions. Implementation and adaption of a respective finite element material model strongly relies on an appropriate experimental data base. Even though extensive impact experiments were conducted e.g. in Sandia National Laboratories, Savannah River National Laboratory and by Rolls Royce plc, not all relevant factors were taken into account. Hence, BAM who is in charge of the mechanical evaluation of such packages within the approval procedure in Germany, incorporated systematic test series into a comprehensive research project aimed to develop numerical methods for a couple of damping materials. In a first step, displacement driven compression tests have been performed on confined, cubic specimens at five loading rates ranging from 0.02 mm/s to 3 m/s at temperatures between +90 deg. C and -40 deg. C. Materials include two different polyurethane foam types called FR3718 and FR3730 having densities of 280 kg/m{sup 3} and 488 kg/m{sup 3} from the product line-up of General Plastics Manufacturing Company. Their data was used to adapt an advanced plasticity model allowing for reliably simulating cellular materials under multi-axial compression states. Therefore, an automated parameter identification procedure had been established by combining an artificial neural network with local optimization techniques. Currently, the selected numerical material input values are validated and optimized by means of more complex loading configurations with the prospect of establishing methods applicable to impact limiters under severe accidental conditions. The reference data base is provided by experiments, where weights between 212 kg and 1200 kg have been dropped from heights between 1.25 m and 7 m on confined 10 cm cubic foam specimens. By presenting the deviations between experimental values and the corresponding output of finite element simulations, the potentials and restrictions of the resulting models are highlighted. Systematic compression tests on polyurethane foams had been performed at BAM test site within the framework of a research project on impact limiters for handling casks for radioactive waste. The experimental results had been used to adapt numerical models for simulating the behaviour of different foam types at different temperatures. The loading speed, however, turned out to have a major influence on their flow curves that can not be captured by simple strain-rate dependent multipliers. Especially for guided drop tests that come close to real accidental scenarios there is a significant gap between experimental and numerical results even when applying such advanced material models. Hence, the extensive data base is currently deployed for expanding the standard algorithms to include adequate dynamic hardening factors. (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Effect of Carbon on the Volume of Solid Iron at High Pressure: Implications for Carbon Substitution in Iron Structures and Carbon Content in the Earth’s Inner Core
Understanding the effect of carbon on the density of hcp (hexagonal-close-packed) Fe-C alloys is essential for modeling the carbon content in the Earth’s inner core. Previous studies have focused on the equations of state of iron carbides that may not be applicable to the solid inner core that may incorporate carbon as dissolved carbon in metallic iron. Carbon substitution in hcp-Fe and its effect on the density have never been experimentally studied. We investigated the compression behavior of Fe-C alloys with 0.31 and 1.37 wt % carbon, along with pure iron as a reference, by in-situ X-ray diffraction measurements up to 135 GPa for pure Fe, and 87 GPa for Fe-0.31C and 109 GPa for Fe-1.37C. The results show that the incorporation of carbon in hcp-Fe leads to the expansion of the lattice, contrary to the known effect in body-centered cubic (bcc)-Fe, suggesting a change in the substitution mechanism or local environment. The data on axial compressibility suggest that increasing carbon content could enhance seismic anisotropy in the Earth’s inner core. The new thermoelastic parameters allow us to develop a thermoelastic model to estimate the carbon content in the inner core when carbon is incorporated as dissolved carbon hcp-Fe. The required carbon contents to explain the density deficit of Earth’s inner core are 1.30 and 0.43 wt % at inner core boundary temperatures of 5000 K and 7000 K, respectively.
58 GEOSCIENCES↗
Discrete element modeling of deformable pinewood chips in cyclic loading test
The design of efficient lignocellulosic biomass feedstock systems is challenging, as current laboratory characterization and design methods were developed primarily for fine powders with relatively low compressibility. Here, the discrete element method (DEM) is gaining prominence as an alternative method for modeling the bulk flow and transport of particulate materials in hoppers and feeders. However, prior DEM simulations investigating the flow of wood chips modeled the particles as simple rigid geometries such as spheres, rods or blocks, and neglected the effects of particle deformability and irregular shapes. As a consequence, those simplified DEM models may not provide enough key diagnosis to help improve the design of biomass feeding and handling equipment. This work presents a bonded-sphere DEM approach for characterizing the mechanical behavior of bulk flexible, deformable pinewood chips in a cyclic stress loading test. Clustered spheres that can bend and twist via elastic bonds are used to model irregular-shape particles in real pinewood chip samples. An axial compression tester, which contains 0.06 million bonded-sphere particles (1.35 million spheres) in a quarter cylinder, is simulated with a domain size similar to the experiments. With careful calibration, the simulations have delivered the bulk densities and the bulk moduli of elasticity that are in good agreement with those measured in the corresponding experiments. However, it is also been found challenging for the present DEM model to accurately predict the overall stress-strain behavior of bulk pinewood chips, especially the large sustained plastic deformation during unloading. Additional numerical tests have shown that the adjustment in certain contact parameters (e.g. bond stiffness) can lead to profound solution improvement, but meanwhile will induce extra challenges such as increased computing time. Future work will include an elasto-plastic particle bond model to enhance the simulation fidelity.
42 ENGINEERING↗
Mechanical and thermomechanical properties of an LLM-105 based PBX high explosive with and without accelerated aging
In this paper we present measurements and analysis on the mechanical and thermomechanical properties of the LLM-105 based plastic bonded high explosive RX-55-DQ. Specifically we present uni-axial compression, and thermal measurements (CTE and ratchet growth), and for some of the measurements we provide a comparison to measurements on TATB-based PBX 9502. We also present the same mechanical property measurements performed on RX-55-DQ samples that underwent accelerated aging.
thermomechnical properties↗
Methodology for Mechanical Property Testing of Fuel Cladding Using a Expanded Plug Wedge Test
An expanded plug method was developed earlier for determining the tensile properties of irradiated fuel cladding. This method tests fuel rod cladding ductility by utilizing an expandable plug to radially stretch a small ring of irradiated cladding material. The circumferential or hoop strain is determined from the measured diametrical expansion of the ring. A developed procedure is used to convert the load circumferential strain data from the ring tests into material pseudo-stress-strain curves, from which material properties of the cladding can be extracted. However, several deficiencies existed in this expanded-plug test that can impact the accuracy of test results, such as that the large axial compressive stress resulted from the expansion plug test can potentially induce the shear failure mode of the tested specimen. Moreover, highly nonuniform stress and strain distribution in the deformed clad gage section and significant compressive stresses, induced by bending deformation due to clad bulging effect, will further result in highly nonconservative estimates of the mechanical properties for both strength and ductility of the tested clad. To overcome the aforementioned deficiencies associated with the current expansion plug test, systematic studies have been conducted. By optimizing the specific geometry designs, selecting the appropriate material for the expansion plug, and adding new components into the testing system, a modified expansion plug testing protocol has been developed. A general procedure was also developed to determine the hoop stress in the tested ring specimen. A scaling factor, -factor, was used to convert the ring load Fring into hoop stress , and is written as _ = F_ring/tl , where t is the clad thickness and l is the clad length. The generated stress-strain curve agrees well with the associated tensile test data in both elastic and plastic deformation regions.
expansion plug test↗
High-pressure structural behavior and elastic properties of U3Si5: A combined synchrotron XRD and DFT study
We present an integrated experimental and theoretical study of the structural behavior of U 3 Si 5 at highpressure conditions using angle-dispersive synchrotron X-ray diffraction (XRD) in a diamond anvil cell (DAC) and density functional theory (DFT) calculations. On increasing pressure, the ambient hexagonal structure of U 3 Si 5 with space group P6/mmm remains stable up to 16.7 GPa, the maximum pressure tested with DAC. The bulk modulus and the a- and c-axial moduli of U 3 Si 5 were experimentally determined to be 126 ± 4 GPa, 173 ± 8 GPa and 79.7 ± 4.3 GPa, respectively. Thus an anisotropy in the axial compressibility of U 3 Si 5 is observed with its c-axis being more compressible than the a-axis. Our DFT calculation results are in general agreement with the experimental values, including reproducing the compressibility anisotropy. A comparison of the bulk modulus of U 3 Si 5 to those of other U-Si compounds reveals a general trend that the bulk modulus of U-Si decreases with increasing U/(U+Si) ratio.
36 MATERIALS SCIENCE↗
Structural effects of radiation-induced volumetric expansion on unreinforced concrete biological shields
Limited literature (Pomaro et al., 2011, Mirhosseini et al., 2014, Salomoni et al., 2014 and Andreev and Kapliy, 2014) is available on the structural analysis of irradiated concrete biological shield (CBS), although extended operations of nuclear powers plants may lead to critical neutron exposure above 1.0 × 10 +19 n cm ₋2 . To the notable exception of Andreev and Kapliy, available structural models do not account for radiation-induced volumetric expansion, although it was found to develop important linear dimensional change of the order of 1%, and, can lead to significant concrete damage (Le Pape et al., 2015). A 1D-cylindrical model of an unreinforced CBS accounting for temperature and irradiation effects is developed. Irradiated concrete properties are characterized probabilistically using the updated database collected by Oak Ridge National Laboratory (Field et al., 2015). The overstressed concrete ratio (OCR) of the CBS, i.e., the proportion of the wall thickness being subject to stresses beyond the resistance of concrete, is derived by deterministic and probabilistic analysis assuming that irradiated concrete behaves as an elastic materials. In the bi-axial compressive zone near the reactor cavity, the OCR is limited to 5.7%, i.e., 8.6 cm (3$_2^1$ in.), whereas, in the tension zone, the OCR extends to 72%, i.e., 1.08 m (42$_2^1$ in.). Finally, we find that these results, valid for a maximum neutron fluence on the concrete surface of 3.1 × 10 +19 n cm ₋2 (E > 0.1 MeV) and, obtained after 80 years of operation, give an indication of the potential detrimental effects of prolonged irradiation of concrete in nuclear power plants.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
SPH modeling of biomass granular flow: Theoretical implementation and experimental validation
The commercialization of biomass-derived energy is impeded by flowability challenges arising from the feeding and handling of granular biomass materials in full-scale biorefineries. To overcome these obstacles, a robust and accurate model to simulate the flow of granular biomass is indispensable. However, conventional mesh-based numerical codes are limited by inherent mesh distortion in simulating large deformation that commonly occurs in granular biomass handling. Here, in this study, we propose a graphics processing unit (GPU)-accelerated meshless Smoothed Particle Hydrodynamics (SPH) code to model the flow of granular biomass materials. A modified void ratio-based mass conversation, a hybrid particle-to-particle/surface frictional boundary treatment, and a hypoplastic constitutive model are implemented. Four numerical examples, an elastic block sliding on inclined planes, sand column collapse, Angle of Repose, and axial compression tests for pine chips, were simulated using the developed SPH code. The results demonstrate good agreement between numerical predictions and analytical and experimental data for all four examples, validating the SPH code and increasing confidence that it can be applied to simulate more complex granular biomass handling processes, such as hopper feeding or auger conveyance.
09 BIOMASS FUELS↗
Novel Class of Rhenium Borides Based on Hexagonal Boron Networks Interconnected by Short B 2 Dumbbells
Transition metal borides are known due to their attractive mechanical, electronic, refractive, and other properties. A new class of rhenium borides was identified by synchrotron single-crystal X-ray diffraction experiments in laser-heated diamond anvil cells between 26 and 75 GPa. Recoverable to ambient conditions, compounds rhenium triboride (ReB 3 ) and rhenium tetraboride (ReB 4 ) consist of close-packed single layers of rhenium atoms alternating with boron networks built from puckered hexagonal layers, which link short bonded (~ 1.7 angstrom) axially oriented B 2 dumbbells. The short and incompressible Re-B and B-B bonds oriented along the hexagonal c-axis contribute to low axial compressibility comparable with the linear compressibility of diamond. Sub-millimeter samples of ReB 3 and ReB 4 were synthesized in a large-volume press at pressures as low as 33 GPa and used for material characterization. Crystals of both compounds are metallic and hard (Vickers hardness, H V = 34(3) GPa). Geometrical, crystal-chemical, and theoretical analysis considerations suggest that potential ReB x compounds with x > 4 can be based on the same principle of structural organization as in ReB 3 and ReB 4 and possess similar mechanical and electronic properties.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Equation of State and Spin Crossover of (Al, Fe)–Phase H
The transport of hydrogen into Earth's deep interior may have an impact on lower mantle dynamics as well as on the seismic signature of subducted material. Due to the stability of the hydrous phases δ-AlOOH (delta phase), MgSiO 2 (OH) 2 (phase H), and ε-FeOOH at high temperatures and pressures, their solid solutions may transport significant amounts of hydrogen as deep as the core-mantle boundary. Here we have constrained the equation of state, including the effects of a spin crossover in the Fe 3+ atoms, of (Al, Fe)-phase H: Al 0.84 Fe 3+ 0.07 Mg 0.02 Si 0.06 OOH, using powder X-ray diffraction measurements to 125 GPa, supported by synchrotron Mössbauer spectroscopy measurements on (Al, Fe)-phase H and δ-(Al, Fe)OOH. The changes in spin state of Fe 3+ in (Al, Fe)-phase H results in a significant decrease in bulk sound velocity and occurs over a different pressure range (48–62 GPa) compared with δ-(Al, Fe)OOH (32–40 GPa). Changes in axial compressibilities indicate a decrease in the compressibility of hydrogen bonds in (Al, Fe)-phase H near 30 GPa, which may be associated with hydrogen bond symmetrization. The formation of (Al, Fe)-phase H in subducted oceanic crust may contribute to scattering of seismic waves in the mid-lower mantle (~1,100–1,550 km). Accumulation of 1–4 wt.% (Al, Fe)-phase H could reproduce some of the seismic signatures of large, low seismic-velocity provinces. Our results suggest that changes in the electronic structure of phases in the (δ-AlOOH)-(MgSiO 2 (OH) 2 )-(ε-FeOOH) solid solution are sensitive to composition and that the presence of these phases in subducted oceanic crust could be seismically detectable throughout the lower mantle.
58 GEOSCIENCES↗
Deformation of Hydrous Phases Egg [AlSiO 3 (OH)], δ [AlO(OH)] and Stishovite [Si 1‐n H 4n O 2 ] Relevant to Anisotropy of the Earth's Mantle
Seismic anisotropy of the Earth's mantle has been mostly attributed to crystallographic preferred orientation (CPO) generated during subduction and convection of an anhydrous mantle. But some hydrous phases are also stable at mantle conditions. Here we present results from diamond-anvil cell deformation experiments at high pressure and temperature on hydrous phases Egg [AlSiO 3 (OH)], δ [AlO(OH)] and hydrous stishovite [Si 1-n H 4n O 2 ], transformed from the clay mineral kaolinite. They develop strong CPO during axial compression, suggesting that they likely contribute to seismic anisotropy and heterogeneity in the mantle. Comparing experimental results with viscoplastic polycrystal plasticity models suggest that phase Egg deforms dominantly by (001) slip, δ by (010) slip and stishovite by {100} slip which could be incorporated in future models of mantle geodynamics.
58 GEOSCIENCES↗
X-ray diffraction study on pressure-induced phase transformations and the equation of state of ZnGa[subscript 2]Te[subscript 4]
Abstract not provided
Errandonea, D.↗
Mechanical annealing in the flow of supercooled metallic liquid
Flow induced structural evolution in a supercooled metallic liquid Vit106a (Zr{sub 58.5}Cu{sub 15.6}Al{sub 10.3}Ni{sub 12.8}Nb{sub 2.8}, at. %) was investigated via uni-axial compression combined with differential scanning calorimeter (DSC). Compression tests at strain rates covering the transition from Newtonian flow to non-Newtonian flow and at the same strain rate 2 × 10{sup −1} s{sup −1} to different strains were performed at the end of glass transition (T{sub g-end} = 703 K). The relaxation enthalpies measured by DSC indicate that the samples underwent non-Newtonian flow contain more free volume than the thermally annealed sample (703 K, 4 min), while the samples underwent Newtonian flow contain less, namely, the free volume of supercooled metallic liquids increases in non-Newtonian flow, while decreases in Newtonian flow. The oscillated variation of the relaxation enthalpies of the samples deformed at the same strain rate 2 × 10{sup −1} s{sup −1} to different strains confirms that the decrease of free volume was caused by flow stress, i.e., “mechanical annealing.” Micro-hardness tests were also performed to show a similar structural evolution tendency. Based on the obtained results, the stress-temperature scaling in the glass transition of metallic glasses are supported experimentally, as stress plays a role similar to temperature in the creation and annihilation of free volume. In addition, a widening perspective angle on the glass transition of metallic glasses by exploring the 3-dimensional stress-temperature-enthalpy phase diagram is presented. The implications of the observed mechanical annealing effect on the amorphous structure and the work-hardening mechanism of metallic glasses are elucidated based on atomic level stress model.
36 MATERIALS SCIENCE↗
In situ synchrotron diffraction of pressure-induced phase transition in DyPO 4 under variable hydrostaticity
In situ synchrotron x-ray diffraction was conducted on polycrystalline DyPO 4 to elucidate the details of the pressure-induced transition from the xenotime polymorph to the monazite polymorph. We used three different pressure-transmitting media (neon, a 16:3:1 methanol-ethanol-water mixture, and potassium chloride) to investigate the effect of hydrostaticity on the phase behavior. Specifically, our data clearly show a hydrostatic onset pressure of the xenotime-monazite transition of 9.1 GPa, considerably lower than the 15.3 GPa previously determined by Raman spectroscopy. Based on (quasi)hydrostatic data taken in a neon environment, third-order Birch-Murnaghan equation-of-state fits give a xenotime bulk modulus of 144 GPa and a monazite bulk modulus of 180 GPa (both with pressure derivatives of 4.0). Structural data and axial compressibilities show that DyPO 4 is sensitive to shear and has an anisotropic response to pressure. More highly deviatoric conditions cause the onset of the transition to shift to pressures at least as low as 7.0 GPa. We attribute early transition to shear-induced distortion of the PO4 tetrahedra. Finally, our characterization of the high-pressure behavior of DyPO 4 under variable hydrostaticity is critical for advancing rare earth orthophosphate fiber coating applications in ceramic matrix composites and may inform future tailoring of phase composition for controlled shear and pressure applications.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Piezothermal effect in a spinning gas
A spinning gas, heated adiabatically through axial compression, is known to exhibit a rotation-dependent heat capacity. However, as equilibrium is approached, an effect is identified here wherein the temperature does not grow homogeneously in the radial direction, but develops a temperature differential with the hottest region on axis, at the maximum of the centrifugal potential energy. This phenomenon, which we call a piezothermal effect , is shown to grow bilinearly with the compression rate and the amplitude of the potential. As a result, numerical simulations confirm a simple model of this effect, which can be generalized to other forms of potential energy and methods of heating.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗