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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study

We propose a systematic and simulation-free strategy for coarse graining of homopolymer melts, where each chain of N{sub m} monomers is uniformly divided into N segments, with the spatial position of each segment corresponding to the center-of-mass of its monomers. We use integral-equation theories suitable for the study of equilibrium properties of polymers, instead of many-chain molecular simulations, to obtain the structural and thermodynamic properties of both original and coarse-grained (CG) systems, and quantitatively examine how the effective pair potentials between CG segments and the thermodynamic properties of CG systems vary with N. Our systematic and simulation-free strategy is much faster than those using many-chain simulations, thus effectively solving the transferability problem in coarse graining, and provides the quantitative basis for choosing the appropriate N-values. It also avoids the problems caused by finite-size effects and statistical uncertainties in many-chain simulations. Taking the simple hard-core Gaussian thread model [K. S. Schweizer and J. G. Curro, Chem. Phys. 149, 105 (1990)] as the original system, we demonstrate our strategy applied to structure-based coarse graining, which is quite general and versatile, and compare in detail the various integral-equation theories and closures for coarse graining. Our numerical results show that the effective CG potentials for various N and closures can be collapsed approximately onto the same curve, and that structure-based coarse graining cannot give thermodynamic consistency between original and CG systems at any N < N{sub m}.

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

Effect of Mg Content in Melt-Spun Mn–Bi–Mg–Sb–In Alloys on the Structure and Properties of Field-Annealed Magnets

Mn-Bi alloys modified with Mg and other elements were recently developed into promising rare-earth-free permanent magnets through successive melt-spinning, warm compaction, and short magnetic-field annealing. This letter reports herein on the crystal structures, texture, and magnetic properties observed in Mn 50 Bi 49-x Mg x Sb 0.5 In 0.5 alloys (x = 0, 1.5, 3.0, 4.5) throughout these processing steps. The Mg substitution favors MnBi-based intermetallic phases over the Bi- and Mn-based solid solutions and the stable α intermetallic phase over the metastable β' intermetallic phase. Magnesium increases the c/a ratio of the α phase lattice parameters for all studied x values and it increases the degree of the field-annealing-induced texture for x ≤ 3. The effect of Mg on coercivity is explained as combination of a positive one via the α phase magnetocrystalline anisotropy and a negative one via the development of texture. The effect of the substitution on the maximum energy product additionally involves the decreasing density of the alloys; the optimum x is found to be ≈3. Additionally reported are the thermal properties of selected alloys. The mechanism of field-annealing effect on the coercivity is briefly discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

High Chrome Refractory Characterization: Part I. Impact of Melt Reduction/Oxidation on the Corrosion Mechanism

High Cr 2 O 3 containing Monofrax ™ K‐3 is a robust refractory that is used in the fiberglass industry and used in radioactive waste glass melters worldwide. Monofrax ™ K‐3 is tolerant of transition metal oxides but contains highly reduced solid solutions of spinels, that is, (Mg,Fe 2+ )(Al,Cr) 2 O 3 . Conversely, many of the waste feeds being processed are highly oxidizing. The K‐3 refractory corrosion was tested in sealed crucibles starting with slurried melter feed instead of prereacted glass called for by ASTM C621. Testing the refractory coupon during the feed‐to‐glass conversion exposes the refractory to the oxidizing and reducing species being released during vitrification, for example, NO 3 − , NO 2 − , CO 2 , CO , O 2 . Corrosion rates measured in highly oxidizing (high nitrate) feeds were ~1.8–2.8 times higher than those determined using prereacted glass or reduced feeds. Confirmatory corrosion rates were measured on Monofrax ™ K‐3 coupons immersed in oxidizing feed in a 1/100th‐scale HLW pilot‐scale melter. Corrosion is heterogeneous or incongruent as Ni and Fe in the waste glass exchange with Mg and Al in the refractory. An insoluble NiFe 2 O 4 spinel corrosion product is formed that can build up a protective layer along the refractory walls or spall and settle to the melter floor depending on melt pool convection/agitation.

Jantzen, Carol M.↗
DOE OSTI2015

Model of fracture of metal melts and the strength of melts under dynamic conditions

The development of a continuum model of deformation and fracture of melts is needed for the description of the behavior of metals in extreme states, in particular, under high-current electron and ultrashort laser irradiation. The model proposed includes the equations of mechanics of a two-phase continuum and the equations of the kinetics of phase transitions. The change (exchange) of the volumes of dispersed and carrier phases and of the number of dispersed particles is described, and the energy and mass exchange between the phases due to phase transitions is taken into account. Molecular dynamic (MD) calculations are carried out with the use of the LAMMPS program. The continuum model is verified by MD, computational, and experimental data. The strength of aluminum, copper, and nickel is determined at various temperatures and strain rates. It is shown that an increase in the strain rate leads to an increase in the strength of a liquid metal, while an increase in temperature leads to a decrease in its strength.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Dynamics in entangled polyethylene melts [Multi time scale dynamics in entangled polyethylene melts]

Polymer dynamics creates distinctive viscoelastic behavior as a result of a coupled interplay of motion at the atomic length scale and motion of the entire macromolecule. Capturing the broad time and length scales of polymeric motion however, remains a challenge. Using linear polyethylene as a model system, we probe the effects of the degree of coarse graining on polymer dynamics. Coarse-grained (CG) potentials are derived using iterative Boltzmann inversion with λ methylene groups per CG bead (denoted CGλ) with λ = 2,3,4 and 6 from a fully-atomistic polyethylene melt simulation. By rescaling time in the CG models by a factor α, the chain mobility for the atomistic and CG models match. We show that independent of the degree of coarse graining, all measured static and dynamic properties are essentially the same once the dynamic scaling factor α and a non-crossing constraint for the CG6 model are included. The speedup of the CG4 model is about 3 times that of the CG3 model and is comparable to that of the CG6 model. Furthermore, using these CG models we were able to reach times of over 500 μs, allowing us to measure a number of quantities, including the stress relaxation function, plateau modulus and shear viscosity, and compare directly to experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Crystallographic texture engineering through novel melt strategies via electron beam melting: Inconel 718

Preliminary research has demonstrated the ability to utilise novel scan strategies in the electron beam melting (EBM) process to establish control of crystallographic texture within Inconel 718 deposits. Conventional EBM scan strategies and process parameters yield coarse columnar grains aligned parallel to the build direction. Through varying process parameters such as beam power, beam velocity, beam focus and scan strategy, the behaviour of the electron beam can be manipulated from a line source to a point source. The net effect of these variations is that the resulting crystallographic texture is controlled in a manner to produce either epitaxial deposits or fully equiaxed deposits. Furthermore, this research demonstrates the ability to change the crystallographic texture on the macroscale indicating that EBM technology can be used to create complex geometric components with both site-specific microstructures and material properties.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Mg-perovskite/silicate melt and magnesiowuestite/silicate melt partition coefficients for KLB-1 at 250 Kbars

The partitioning of elements amongst lower mantle phases and silicate melts is of interest in unraveling the early thermal history of the Earth. Because of the technical difficulty in carrying out such measurements, only one direct set of measurements was reported previously, and these results as well as interpretations based on them have generated controversy. Here we report what are to our knowledge only the second set of directly measured trace element partition coefficients for a natural system (KLB-1).

Drake, Michael J.↗
NASA NTRS1992

Volcanism by melt-driven Rayleigh-Taylor instabilities and possible consequences of melting for admittance ratios on Venus

A large number of volcanic features exist on Venus, ranging from tens of thousands of small domes to large shields and coronae. It is difficult to reconcile all these with an explanation involving deep mantle plumes, since a number of separate arguments lead to the conclusion that deep mantle plumes reaching the base of the lithosphere must exceed a certain size. In addition, the fraction of basal heating in Venus' mantle may be significantly lower than in Earth's mantle reducing the number of strong plumes from the core-mantle boundary. In three-dimensional convection simulations with mainly internal heating, weak, distributed upwellings are usually observed. We present an alternative mechanism for such volcanism, originally proposed for the Earth and for Venus, involving Rayleigh-Taylor instabilities driven by melt buoyancy, occurring spontaneously in partially or incipiently molten regions.

Tackley, P. J.↗
DOE OSTI2015

Magnetic hardening of Ce1+xFe11-yCoyTi with ThMn12 structure by melt spinning

A recent study on the intrinsic magnetic properties of CeFe11-yCoyTi has revealed that substituting one Co for Fe retains the favorable magnetocrystalline anisotropy H-a found in the ternary Fe end member, while enhancing the Curie temperature T-c and saturation magnetization 4 pi M-s. These findings warrant further optimization around Co substitution y = 1 to try to exploit the hard magnetic properties of these Ce-based magnets. Both Ce and Co concentrations in Ce1+xFe11-yCoyTi have been optimized in the range of x = 0 0.2 and y = 0 1.5. It was found that Co substitution effectively enhances all hard magnetic properties, although the values are still lower than those predicted from the intrinsic magnetic properties. Specifically, Tc increases from 210 degrees C to 285-350 degrees C; 4 pi M-19 (magnetization at 19 kOe) from 8.9 kG to 10.5-11.5 kG, remanence B-r from 3.1 kG to 4.1-4.5 kG, and most importantly, H-ci from 1.1 kOe to 1.5 kOe. As a result, the room temperature energy product (BH)(max) has been increased by over 100% from 0.7 MGOe in Ce1.1Fe11Ti to 1.5 MGOe in Ce1.05Fe9.75Co1.25Ti. Microscopy analysis indicates that the addition of Co refines the grain size and promotes chemical homogeneity at the microscopic scale. The beneficial effect of Co on the microstructure contributes to the improved hard magnetic properties. (C) 2015 AIP Publishing LLC.

Zhou, C↗