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DOE OSTI2022

Understanding the Re-entrant Phase Transition in a Non-magnetic Scheelite

We report the stereochemical activity of lone pair electrons plays a central role in determining the structural and electronic properties of both chemically simple materials such as H 2 O, as well as more complex condensed phases such as photocatalysts or thermoelectrics. TlReO 4 is a rare example of a non-magnetic material exhibiting a re-entrant phase transition and emphanitic behavior in the long-range structure. Here, we describe the role of the Tl + 6s 2 lone pair electrons in these unusual phase transitions and illustrate its tunability by chemical doping, which has broad implications for functional materials containing lone pair bearing cations. First-principles density functional calculations clearly show the contribution of the Tl + 6s 2 in the valence band region. Local structure analysis, via neutron total scattering, revealed that changes in the long-range structure of TlReO 4 occur due to changes in the correlation length of the Tl + lone pairs. This has a significant effect on the anion interactions, with long-range ordered lone pairs creating a more densely packed structure. This resulted in a trade-off between anionic repulsions and lone pair correlations that lead to symmetry lowering upon heating in the long-range structure, whereby lattice expansion was necessary for the Tl + lone pairs to become highly correlated. Similarly, introducing lattice expansion through chemical pressure allowed long-range lone pair correlations to occur over a wider temperature range, demonstrating a method for tuning the energy landscape of lone pair containing functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Bayesian prior construction for uncertainty quantification in first-principles statistical mechanics

First-principles statistical mechanics enables the prediction of thermodynamic and kinetic properties of materials, but is computationally expensive. Many approaches require surrogate models to calculate energies within Monte Carlo or molecular dynamics simulations. Inexpensive surrogates such as cluster expansions enable otherwise intractable calculations by interpolating data from higher accuracy methods, such as Density Functional Theory (DFT). Surrogate models introduce uncertainty into downstream calculations, in addition to any uncertainty inherent to DFT calculations. Bayesian frameworks address this by quantifying uncertainty and incorporating expert knowledge through priors. However, constructing effective priors remains challenging. This work introduces and describes practical strategies for building Bayesian cluster expansions, focusing on basis truncation, hyperparameter selection, and ground state replication. We analyze multiple basis truncation schemes, compare cross-validation to the evidence-approximation for hyperparameter optimization, and provide methods to find and enforce ground-state-preserving models through priors. Additionally, we compare the uncertainties between different approximations to DFT (LDA, PBE, SCAN) against the uncertainty introduced with the use of cluster expansion surrogate models. These approaches are demonstrated on the BCC Li x Mg 1-x and Li x Al 1-x alloys, which are both of interest for solid-state Li batteries. Our results provide guidelines for constructing and utilizing Bayesian cluster expansions, thereby improving the transparency of materials modeling. Furthermore, the approaches and insights developed in this work can be transferred to a wide range of cluster expansion surrogate models, including the atomic cluster expansion and related machine-learned interatomic potential architectures.

Alloy theory↗

DOE OSTI2022

Theory of thermal properties of magnetic materials with unknown entropy

Theoretical approaches to study thermal properties of magnetic materials typically require accurate models of magnetic interactions in order to define the entropy. Here we introduce a complementary approach for examining thermal properties in magnetic systems where an accepted model for such interactions does not exist. In place of a specific model for magnetic interactions, the approach integrates measurements of temperature dependent magnetization of the studied material into a first principles computational scheme. The approach calculates system pressure from thermally disordered microstates that properly incorporate vibrational and spin subsystems at each temperature as well as the coupling between these subsystems. We apply the approach to calculate phonon modes and to investigate the anomalously low thermal expansion of the classical Invar alloy, Fe 0.65 Ni 0.35 . Here, the calculated phonon dispersions for Invar are in excellent agreement with measured data. The Invar thermal expansion is shown to remain small between 50 K and room temperature, consistent with the experimentally observed low thermal expansion value in this same temperature range. This anomalously small thermal expansion is directly connected to a small positive contribution from lattice thermal disorder that is nearly canceled by a large negative magnetic disorder contribution. By contrast, calculations for bcc Fe show a much larger thermal expansion, consistent with experiment, which is dominated by a large contribution from lattice thermal disorder that is reduced only slightly by a small negative contribution from that of magnetism. These findings give insights into the unusual nature of magnetism and spin-lattice coupling in Invar and Fe. In addition, they give promising preliminary support to the presented new methodology as a complementary way to investigate thermal properties of magnetic materials. The success achieved on Invar and Fe motivates future testing of the approach on other magnetic materials.

36 MATERIALS SCIENCE↗

NASA NTRS1953

Theoretical performance of liquid hydrogen and liquid fluorine as a rocket propellant

Theoretical values of performance parameters for liquid hydrogen and liquid fluorine as a rocket propellant were calculated on the assumption of equilibrium composition during the expansion process for a wide range of fuel-oxidant and expansion ratios. The parameters included were specific impulse, combustion-chamber temperature, nozzle-exit temperature, equilibrium composition, mean molecular weight, characteristic velocity, coefficient of thrust, ration of nozzle-exit area to throat area, specific heat at constant pressure, coefficient of viscosity, and coefficient of thermal conductivity. The maximum value of specific impulse was 364.6 pound-seconds per pound for a chamber pressure of 300 pounds per square inch absolute (20.41 atm) and an exit pressure of 1 atmosphere.

Gordon, Sanford↗

NASA NTRS1953

Theoretical performance of liquid ammonia and liquid fluorine as a rocket propellant

Theoretical values of performance parameters for liquid ammonia and liquid fluorine as a rocket propellant were calculated on the assumption of equilibrium composition during the expansion process for a wide range of fuel-oxidant and expansion ratios. The parameters included were specific impulse, combustion chamber temperature, nozzle-exit temperature, equilibrium composition, mean molecular weight, characteristic velocity, coefficient of thrust, ratio of nozzle-exit area to throat area, specific heat at constant pressure, coefficient of viscosity, and coefficient of thermal conductivity. The maximum value of specific impulse was 311.5 pound-seconds per pound for a chamber pressure of 300 pounds per square inch absolute (20.41 atm) and an exit pressure of 1 atmosphere.

COMBUSTION - ROCKET ENGINES↗

DOE OSTI2024

The linear thermal expansion of 11 polymers from approximately -100 to +100°C

The linear coefficient of thermal expansion has been measured for 11 polymers from approximately -100 to +100°C. The polymers tested were poly(tetrafluoroethylene) (PTFE), poly(chlorotrifluoroethylene) (PCTFE), three polyethylenes; high density (HDPE), ultra-high molecular weight (UHMWPE) and cross-linked (XPE). The commercial fluoropolymers Kel-F 800 (also known as FK-800®) and THV 500®were tested together with samples of poly(ether ether ketone) (PEEK), poly(methyl methyl methacrylate) (PMMA), polycarbonate (PC) and poly(vinylidene fluoride) (PVDF). Polynomial fits were made to the data over appropriate ranges allowing the expansivity (α) to be estimated.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Low temperature tetragonal polymorph of CaZrF 6

A new tetragonal polymorph of CaZrF 6 can be prepared by high energy ball milling of a CaF 2 /ZrF 4 mixture, followed by heat treatment at 325 °C. This polymorph is thermodynamically stable with respect to the well-known cubic form at low temperatures. However, it readily transforms to the cubic form on heating above ~400 °C. The tetragonal (β) CaZrF 6 is not isostructural with any previously known alkaline earth AZrF 6 phase. Unlike the cubic form, which shows strong negative thermal expansion over a wide temperature range, the tetragonal form displays positive thermal expansion in all directions (100–400 K: α l ~ +17 × 10 –6 K –1 and +13 × 10 –6 K –1 along the a- and c-axes, respectively).

36 MATERIALS SCIENCE↗

DOE OSTI2020

An interface-aware sub-scale dynamics multi-material cell model for solids with void closure and opening at all speeds

Here, we present a multi-material cell model (closure model) for demanding arbitrary Lagrangian-Eulerian (ALE) simulations of fluids and solids. It is based on the interface-aware sub-scale dynamics (IASSD) approach which utilizes the exact material interface geometry within the computational cell to calculate internal material interactions. Our formulation of the closure model also aims to improve the accuracy in low-speed impact events. Voids are used to represent ambient vacuum and internal free boundaries of the distinct materials. Void regions can close and open at contact surfaces, allowing a transition from contact physics to free motion in vacuum. The coupling of void closure and opening with a new formulation of the IASSD model for solids is tested on several one- and two-dimensional numerical examples, ranging from gas expansion in vacuum to planar and round object impacts at various speeds.

42 ENGINEERING↗

DOE OSTI2021

Generalized impurity pinch in partially magnetized multi-ion plasma

In a two-ion-species plasma with disparate ion masses, heavy ions tend to concentrate in the low-temperature region of collisionally magnetized plasma and in the high-temperature region of collisionally unmagnetized plasma, respectively. Moreover, collisional magnetization can be determined as the ratio of the light ion gyrofrequency to the collision frequency of light and heavy ion species, and the behavior of this effect in the intermediate regime of partially magnetized plasma is predominantly dependent on this Hall parameter. Multi-ion cross-field transport has been described before in the collisionally magnetized plasma regime, and generalized pinch relations, which describe densities of ion species in equilibrium in that plasma, are found in the literature. Here, the role of collisional magnetization and Larmor magnetization in multi-ion collisional transport is clarified, and generalized pinch relations are extended to the partially magnetized regime in which the ion Hall parameter may be small, as long as electrons remain collisionally magnetized. Equilibrium ion density profiles have the same dependence on external forces and on each other regardless of collisional magnetization of ions. The expansion of the range of validity of multi-ion collisional transport models makes them applicable to a wider range of laboratory plasma conditions. In particular, ion density profiles evolve sufficiently fast for radial impurity transport to be observable around stagnation on MagLIF, leading to expulsion of heavy ion impurities from the hotspot as long as plasma becomes sufficiently collisionally magnetized during the implosion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1974

Glass-to-metal seals comprising relatively high expansion metals

A glass suitable for glass-to-metal seals that has a resistance to attack by moisture and a high coefficient of linear thermal expansion is introduced. Linear expansion covers the range from 12 to 14 x 10 to the minus 6 C between room temperature and 500 C. The glass is essentially composed of, by molar percent, about 9% of K2O, about 10% of Na2O, about 70% of SiO2, about 6% Al2O3, and about 5% of MgO.

Hirayama, C.↗

NASA NTRS1976

Analog enhancement of radiographic images

The paper shows how analog methods for edge sharpening, contrast enhancement, and expansion of the range of gray levels of particular interest are effective for easy on-line application to video viewing of X-ray roentgenograms or to fluoroscopy. The technique for analog enhancement of radiographic images is a modified version of the system designed by Fuchs et al. (1972), whereby an all directional second derivative signal called detail signal is used to produce both vertical and horizontal enhancement of the image. Particular attention is given to noise filtration and contrast enhancement. Numerous radiographs supplement the text.

Baily, N. A.↗

NASA NTRS1982

Thermal expansion of graphite-epoxy between 116 K and 366 K

A Priest laser interferometer was developed to measure the thermal strain of composite laminates. The salient features of this interferometer are that: (1) it operates between 116 K and 366 K; (2) it is easy to operate; (3) minimum specimen preparation is required; (4) coefficients of thermal expansion in the range of 0-5 micro epsilon/K can be measured; and (5) the resolution of thermal strain is on the order of micro epsilon. The thermal response of quasi-isotropic, T300/5208, grahite-epoxy composite material was studied with this interferometer. The study showed that: (1) for the material tested, thermal cycling effects are negligible; (2) variability of thermal response from specimen to specimen may become significant at cryogenic temperatures; and (3) the thermal response of 0.6 cm and 2.5 cm wide specimens are the same above room temperature.

Short, J. S.↗

NASA NTRS1990

Theoretical performance of unconventional propellants and fuel/oxidizer combinations

A comparative study is made to identify the most advantageous fuel/oxidizer combinations which could be supplied to spacecraft from in situ resources or from the most economical earth-transported storable fuels. The performance of the unconventional fuel/oxidizer combinations in question are computed for a wide range of pressures, expansion ratios and initial temperatures. The propellants discussed are, (1) for LEO: H2 + O2, NH3 + N2O4; (2) for the moon: CH4 + O2, SiH4 + O2, H2 + Al + O2, butyl rubber + O2, silicone + O2, and polystyrene + O2; and (3) for Mars: CO + O2, CO + H2O2, CO + N2O4, C2H5OH + O2, and CH3OH + O2.

Rascon, Mario↗

NASA NTRS1992

High temperature static strain measurement with an electrical resistance strain gage

An electrical resistance strain gage that can supply accurate static strain measurement for NASP application is being developed both in thin film and fine wire forms. This gage is designed to compensate for temperature effects on substrate materials with a wide range of thermal expansion coefficients. Some experimental results of the wire gage tested on one of the NASP structure materials, i.e., titanium matrix composites, are presented.

Lei, Jih-Fen↗

NASA NTRS2003

The Electric Propulsion Interactions Code (EPIC): A Member of the NASA Space Environment and Effects Program (SEE) Toolset

Science Applications International Corporation is currently developing the Electric Propulsion Interactions Code, EPIC, as part of a project sponsored by the Space Environments and Effects Program at NASA Marshall Space Flight Center. Now in its second year of development, EPIC is an interactive computer toolset that allows the construction of a 3-D spacecraft model, and the assessment of a variety of interactions between its subsystems and the plume from an electric thruster. This paper reports on the progress of EPZC including the recently added ability to exchange results the NASA Charging Analyzer Program, Nascap-2k. The capability greatly enhances EPIC's range of applicability. Expansion of the toolset's various physics models proceeds in parallel with the overall development of the software. Also presented are recent upgrades of the elastic scattering algorithm in the electric propulsion Plume Tool. These upgrades are motivated by the need to assess the effects of elastically scattered ions on the SIC for ion beam energies that exceed loo0 eV. Such energy levels are expected in future high-power (>10 kW) ion propulsion systems empowered by nuclear sources.

Mikellides, Ioannis G.↗

NASA NTRS2014

Micro to the Macro Biome: Can Biology Affect the Big Picture Through Small Changes?

Life has had a profound impact on the geological history of our planet, which in turn has had a profound impact back on the evolution of life. Life has been able to adapt and spread into every planetary nook and cranny. At this point in history, life is becoming able to engineer itself, with extreme consequences we are only dimly able to foresee. One probable outcome will be the facilitation of the expansion of the range of life to beyond our planetary cradle, an evolutionary step as profound as the ancient transition from sea to land. Current efforts at NASA and aboard the International Space Station will be discussed in this context.

Morin, Lee↗

NASA NTRS2014

Micro to the Macro Biome Can Biology Affect the Big Picture Through Small Changes?

Morin, Lee↗

NASA NTRS2023

Assessing the Relocation of Artemis Foundational Lunar Surface Concepts

The National Aeronautics and Space Administration (NASA) has defined a functionally based Moon to Mars (M2M) architecture consisting of four key human exploration segments: human lunar return (HLR), foundational exploration (FE), sustained lunar evolution (SLE), and humans to Mars (H2M). These segments are portions of the architecture which represent a stepwise increase in complexity and achievement of M2M objectives [1]. As systems are deployed during the FE segment, it may be desired or even necessary to relocate these elements on the lunar surface as the architecture transitions into the SLE segment. While some Artemis elements under development, such as rovers, are being designed for mobility during both crewed and uncrewed/dormant periods, other architectural concepts do not currently carry a mobility capability. In preparation for the Agency’s 2023 Architecture Concept Review (ACR), a team was assembled to establish a methodology for assessing the relocation feasibility of normally stationary elements. Such a capability could be applied locally or regionally, and might allow for re-purposing previously occupied terrain, expansion of exploration range, aggregation of habitation elements, or retiring systems at the end of their useful service life. The assembled NASA team investigated the relocation trade space through defining a representative concept of operations (ConOps) and assessing possible system impacts. The team focused predominately on the relocation of medium and large surface habitat architectural concepts through surface-based traverses utilizing separable mobility platforms (SMP). A representative mobility platform model was placed through simulation to analyze the possible energy requirements and dynamic illumination impacts. Preliminary assessment indicated that element relocation might be achievable, however significant system and architectural-level risks still need to be quantified. Future analysis will assist in determining what degree of element relocation provides the greatest benefit to achieving a sustained lunar presence. [1] NASA. (2022). Moon to Mars Objectives. Retrieved from: https://www.nasa.gov/sites/default/files/atoms/files/m2m-objectives-exec-summary.pdf

Artemis↗