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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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DOE OSTI2023

Superior Capacitive Energy-Storage Performance in Pb-Free Relaxors with a Simple Chemical Composition

Chemical design of lead-free relaxors with simultaneously high energy density (W rec ) and high efficiency (η) for capacitive energy-storage has been a big challenge for advanced electronic systems. The current situation indicates that realizing such superior energy-storage properties requires highly complex chemical components. Herein, we demonstrate that, via local structure design, an ultrahigh W rec of 10.1 J/cm 3 , concurrent with a high η of 90%, as well as excellent thermal and frequency stabilities can be achieved in a relaxor with a very simple chemical composition. By introducing 6s 2 lone pair stereochemical active Bi into the classical BaTiO 3 ferroelectric to generate a mismatch between A- and B-site polar displacements, a relaxor state with strong local polar fluctuations can be formed. Through advanced atomic-resolution displacement mapping and 3D reconstructing the nanoscale structure from neutron/X-ray total scattering, it is revealed that the localized Bi enhances the polar length largely at several perovskite unit cells and disrupts the long-range coherent Ti polar displacements, resulting in a slush-like structure with extremely small size polar clusters and strong local polar fluctuations. This favorable relaxor state exhibits substantially enhanced polarization, and minimized hysteresis at a high breakdown strength. This work offers a feasible avenue to chemically design new relaxors with a simple composition for high-performance capacitive energy-storage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Hydro-Code Implementation and Testing of a Kinetic Phase Transition Framework

In this report we describe the Kinetic Phase Transition (KPT) framework that has been worked out over the last 10 years (from around 2014) and the implementation of it into three different codes, the one-dimensional hydro- LASLO and the three-dimensional magneto-hydro- ALEGRA, Sandia codes, via subroutines in the LAMBDA Equations of State and constitutive models package, and Flag, an arbitrary Lagrangian-Eulerian multiphysics code developed within the Lagrangian Applications project (LAP) at LANL. We discuss the introduction of phase mass (and/or volume) fractions that are needed in a code for it to be ‘phase aware’, that is, not only the thermodynamic state is known in each point but also the mixture of the materials’ phases in that point. Further we point to the need of a full Equations of State for each phase in a material to achieve phase awareness and we review the equilibrium phase model, where a phase mixture is at its lowest Gibbs free energy state, to make this point clear. Contrasting the kinetic phase transition to this equilibrium model seamlessly introduce us to the KPT framework that is subsequently thoroughly discussed. While the determination of the total state and the states and mass fractions of phases in each point is a problem that can borrow many of its numerical details from Eulerian codes and mixture of materials (not phases), the update of mass fractions with time in a KPT framework needs a new set of considerations. General for any update model is that we need to prevent mass fractions from becoming unphysical (negative or their sum to be larger than one). We have solved this problem by implementing a subdivision of the hydro time step that prevents the phase from being fully present to not present at all in one subdivided time step by limiting the size of the subdivided time step. This scheme also corrects numerical problems from abrupt changes in parameter values, the so called Gibbs phenomena, that gives rise to slushing between phases in the KPT framework. Interspersed throughout the report are discussions on different thermodynamics considerations. EOS validity windows, limitations on the EOS phase space, are needed for the KPT framework and are discussed separately and exemplified. The KPT framework described in this report has been verified by code comparison, but validation is still an active area of research. There is room for improvement in the update model, both in the model for determination of rates and in how to prevent the mass fractions from becoming unphysical. In addition, the parameters in the KPT update model and the placement of the phase boundary in the EOS phase space, and interactions with other constitutive models, are closely related and interfering with each other. One possible way forward is to simultaneously develop KPT parameters, EOS, and constitutive models for each material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Stability of Fe 2 S and Fe 12 S 7 to 125 GPa; implications for S-rich planetary cores

The Fe-FeS phase relations were explored in the 22–25 wt. % S compositional range using single crystal X-ray diffraction in a laser heated diamond anvil cell. At pressures up to 125 GPa and at high temperatures, Fe 2 S and Fe 12 S 7 were determined to co-crystallise. The novel Fe 12 S 7 compound adopts the Co 12 P 7 structure and Fe 2 S assumes the Fe 2 P-type structure. Applying these results to an Fe-FeS binary phase diagram exposes a complex series of FeS phase assemblages in the 16–25 wt. % S range, whereby minor changes in S content significantly affect the crystallisation sequence of Fe-S rich planetary cores. For core compositions S-rich of the Fe 2 S-Fe 12 S 7 eutectic, the small density difference between solid Fe 12 S 7 and Fe 2 S is likely to result in the formation of a core slush rather than a gravitationally stable inner core. Crystallisation of denser Fe 2 S at eutectic conditions could then result in gravitational settling of an Fe 2 S-rich inner core over time. As the Fe 2 P-type Fe 2 S has previously been identified forming at high temperatures to pressures as low as 22 GPa, the core crystallisation regimes determined here also elucidate that the Martian core sulfur composition must lie on the S-rich side of the Fe-Fe 3 S eutectic or even the S-rich side of the Fe 3 S-Fe 2 S eutectic to maintain a fully molten core.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗