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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A density functional theory and neutron diffraction study of the ambient condition properties of sub-stoichiometric yttrium hydride

Several mechanical and thermophysical properties are required as a function of non-stoichiometry for the successful implementation of YH 2-x for nuclear reactor moderator applications. Density functional theory calculations, in combination with neutron diffraction experiments, were used to study the structural and mechanical properties of YH 2-x . Point defect analysis indicated H occupation primarily at the tetrahedral site within an fcc Y sub-lattice, confirming a fluorite YH 2 structure. The small positive formation energy for H vacancies under Y-rich conditions predicted that hypo-stoichiometry is accommodated by Y+YH 2 at ambient conditions and by H vacancies in the YH 2-x single phase that is relevant to high temperatures. Neutron diffraction studies were used to confirm both the occupation of H on tetrahedral sites and the near-stoichiometric composition of the hydride phase in the two-phase Y+YH 2 region of the phase diagram that dominates at room temperature. Energy minimized special-quasirandom-structures of H vacancies were used to calculate lattice parameters, elastic constants, and several other properties as a function of composition for the single phase YH 2-x . The lattice parameter of YH 2-x decreased by only 0.004 Å with increasing H/Y for the range 1.31 ≤ H / Y ≤ 2.0 indicating a negligible effect on lattice parameters due to vacancy formation. In the two-phase region, however, calculations predicted the density of z Y + ( 1 - z ) Y H 2 - x to increase with decreasing H/Y at lower temperatures due to the increased fraction of high-density Y metal. Additionally, for the high temperature single phase, decreasing H/Y reduced the density as a consequence of the lattice expansion associated with vacancy formation. All elastic constants and moduli increased with increasing hydrogen content in single-phase YH 2-x .

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding nanoscale structural distortions in Pb(Zr 0.2 Ti 0.8 )O 3 by utilizing X-ray nanodiffraction and clustering algorithm analysis

Hard X-ray nanodiffraction provides a unique nondestructive technique to quantify local strain and structural inhomogeneities at nanometer length scales. However, sample mosaicity and phase separation can result in a complex diffraction pattern that can make it challenging to quantify nanoscale structural distortions. In this work, a k-means clustering algorithm was utilized to identify local maxima of intensity by partitioning diffraction data in a three-dimensional feature space of detector coordinates and intensity. This technique has been applied to X-ray nanodiffraction measurements of a patterned ferroelectric PbZr 0.2 Ti 0.8 O 3 sample. The analysis reveals the presence of two phases in the sample with different lattice parameters. A highly heterogeneous distribution of lattice parameters with a variation of 0.02 Å was also observed within one ferroelectric domain. This approach provides a nanoscale survey of subtle structural distortions as well as phase separation in ferroelectric domains in a patterned sample.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Towards a Deeper Fundamental Understanding of (Al,Sc)N Ferroelectric Nitrides

Density functional theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and having parameters determined from first principles, to investigate properties and energetics of Al1-xScxN ferroelectric nitrides in their hexagonal forms. These DFT computations and this model predict the existence of two different types of minima, namely, the fourfold-coordinated wurtzite (WZ) polar structure and a five-fold coordinated paraelectric hexagonal phase (denoted as H5), for any Sc composition up to 40%. The H5 minimum progressively becomes the lowest-energy state within hexagonal symmetry as the Sc concentration increases from 0 to 0.4. Furthermore, the model points to several key findings. Examples include the crucial role of the coupling between polarization and strains to create the WZ minimum, in addition to polar and elastic energies, and that the origin of the H5 state overcoming the WZ phase as the global minimum within hexagonal symmetry when increasing the Sc composition mostly lies in the compositional dependency of only two parameters-one linked to the polarization and another one being purely elastic in nature. Other examples are that forcing Al1-xScxN systems to have no or a weak change in lattice parameters when heating them allows us to reproduce their finite-temperature polar properties well and that a value of the axial ratio close to that of the ideal WZ structure implies a large polarization at low temperatures but not necessarily at high temperatures because of the ordered-disordered character of the temperature-induced formation of the WZ state. Such findings should allow for a better fundamental understanding of (Al,Sc)N ferroelectric nitrides, which may be used to design efficient devices having, e.g., low operating voltages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tuning Perovskites’ Hydration-Induced Chemical Expansion with Octahedral Tilt Angles

Hydration-induced strains in proton-conducting oxides compromise chemo-mechanical stability when these materials are applied in protonic ceramic electrochemical cells. Here, to develop design principles for zero-strain materials, we systematically studied the hydration coefficients of chemical expansion (CCEs) in perovskite (Sr, Ba)(Ce, Zr, Y)O 3–x solid solutions with in situ dilatometry and thermogravimetric analysis in the range of 430–630 °C. By including and decoupling a wide range of tolerance factors and lattice parameters, we were able to identify a minimum in hydration CCEs (0–0.02) at intermediate tolerance factor values (t ≈ 0.95). Conversely, despite expectations of lower CCEs in larger unit cells, no general trend in CCE versus lattice parameter was found, and opposite trends could be seen for Sr(Ce, Zr, Y)O 3–x versus Ba(Ce, Zr, Y)O 3–x separately. In situ neutron diffraction (ND) enabled atomistic insight. Upon decreasing t, chemical strain anisotropy increased, but this trend did not match the U-shaped dependence of macroscopic CCEs on t. Instead, perovskites with intermediate t, hosting intermediate octahedral tilt angles in the nominally dry state, underwent the largest change in the B–O–B angles during hydration. Accommodating hydration through decreasing B–O–B angles is beneficial because it does not result in large lattice parameter changes. We propose an intermediate tolerance factor as a simple structural descriptor to enable near-zero hydration strains in proton-conducting perovskites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Single crystal growth, chemical defects, magnetic and transport properties of antiferromagnetic topological insulators ( Ge 1 – δ – x Mn x ) 2 Bi 2 Te 5 ( x ≤ 0.47 , 0.11 ≤ δ ≤ 0.20 )

Magnetic topological insulators provide a platform for emergent phenomena arising from the interplay between magnetism and band topology. Here we report the single crystal growth, crystal structure, magnetic and transport properties, as well as the neutron scattering studies of topological insulator series (Ge 1–δ–x Mn x ) 2 ⁢Bi 2 ⁢Te 5 (x ≤ 0.47, 0.11 ≤ δ ≤ 0.20). Upon doping up to x = 0.47, the lattice parameter c decreases by 0.8%, while the lattice parameter a remains nearly unchanged. Significant Ge vacancies and Ge/Bi site mixing are revealed via elemental analysis as well as refinements of the neutron and x-ray diffraction data, resulting in holes dominating the charge transport. At x = 0.47, below 10.8 K, a bilayer A-type antiferromagnetic ordered state emerges, featuring an ordered moment of 3.0(3) μ B /Mn at 5 K, with the c axis as the easy axis. Magnetization data unveils a much stronger effective interlayer antiferromagnetic exchange interaction and a much smaller uniaxial anisotropy compared to MnBi 2 ⁢Te 4 . We attribute the former to the shorter nearest-neighbor Mn-Mn interlayer superexchange path and the latter to the smaller ligand-field splitting in (Ge 1–δ–x ⁢Mn x ) 2 ⁢Bi 2 ⁢Te 5 . Finally, our study demonstrates that this series of materials holds promise for the investigation of the layer Hall effect and quantum metric nonlinear Hall effect.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Synthesis and Observation of Emergent Phenomena in Epitaxial Heusler Compound Heterostructures

The proposal was on the synthesis and observation of emergent phenomena in epitaxial Heusler compound heterostructures. The large range of properties and number of Heusler compounds opens up a wide number of potential compounds that will exhibit emergent phenomena. The similarity, large range of relatively inexpensive, large area, high crystal quality, III-V bulk substrates, lattice parameters and the ability to tune the lattice parameters through ternary or quaternary III-V compound semiconductor epitaxial growth, makes III-V semiconductors an ideal choice for substrates for epitaxial growth of Heusler compounds. A number of half Heusler compounds have been predicted to exhibit band inversion, making them topological and are therefore expected to exhibit spin-momentum locked topological surface states with linear dispersion. Others are predicted to be semimetals with Weyl points and others semiconducting and magnetic. During the course of this grant, emphasis has been on investigating Heusler compounds with emergent phenomena and demonstrating the ability to tune their properties through alloying and strain. We have grown toplogical semimetal (PtLuSb, PtMnBi), Weyl (Co 2 MnAl, Co 2 TiGe), half metal (PtMnSb, Co 2 MnSi, Co 2 MnAl x Si 1-x , Co2FeAl), and semiconducting (CoTiSb, NiTiSn) and tuned their properties through alloying and epitaxial strain. We also investigated the closely related materials of rare-earth monopnictide, some of which have also been predicted to be topological. During the attempts to grow the PtMnBi, it was discovered that Bi, another predicted topological material when ultrathin, could be grown epitaxially on InSb, results for which are also reported here. The main focus for this effort has been on using variable photon energy and spin-dependent angle resolved photoemission (ARPES) to determine bulk band structure and surface states of pristine epitaxial films grown on III-V semiconductor and MgO substrates and correlate results with theory and transport measurements. Theory has been critical to interpretation of experimental results and has been essential in guiding experiments. The research benefited from several strong collaborations between the PIs and the beamline scientists at the Advanced Light Source at Lawrence Berkeley Laboratory, the Stanford Linear Accelerator Center (SLAC) at Stanford and at the Max Lab at Lund University in Sweden. The strong experiment - theory collaboration between the PI’s groups, the Palmstrøm group at UCSB and the Janotti group at the University of Delaware, has been critical for interpreting the experimental ARPES and magnetotransport measurements results and making predictions to guide experiments. Weekly interactive Zoom meetings made this work well. A collaboration between the Palmstrøm group and Dr. Alexei Fedorov at the Advanced Light Source (ALS) resulted in significant modifications to his end chamber to accommodate the vacuum suitcase that was designed and constructed in the Palmstrøm group at UCSB. In collaboration with beamline scientists, Drs. Makoto Hashimoto and Donghui Lu at SLAC, Palmstrøm made modifications to the vacuum suitcase and developed special sample holders that allowed samples to be grown in the Palmstrøm MBE systems at UCSB and transported in the UHV vacuum suitcase to SLAC for ARPES measurements. The development of the vacuum suitcase was essential for this grant as it has allowed variable photon energies to be used to identify surface versus bulk states on samples that could not be capped and decapped using As- or Sb-capping layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Evaluating the effects of structural disorder on the magnetic properties of Nd 2 Zr 2 O 7

Motivated by the variation in reported lattice parameters of floating-zone-grown Nd 2 Zr 2 O 7 crystals, we have performed a detailed study of the relationship between synthesis environment, structural disorder, and magnetic properties. Using a combination of polycrystalline standards, electron-probe microanalysis, and scattering techniques, we show that crystals grown under atmospheric conditions have a reduced lattice parameter relative to pristine polycrystalline powders due to occupation of the Nd site by excess Zr (i.e., negative stuffing). In contrast, crystals grown under high-pressure Ar are nearly stoichiometric with an average lattice parameter approaching the polycrystalline value. While minimal disorder of the oxygen sublattices is observed on the scale of the average structure, neutron pair-distribution function analysis indicates a highly local disorder of the oxygen coordination, which is only weakly dependent on growth environment. Most importantly, our magnetization, heat capacity, and single-crystal neutron scattering data show that the magnetic properties of crystals grown under high-pressure Ar match closely with those of stoichiometric powders. Neutron scattering measurements reveal that the signature of magnetic moment fragmentation—the coexistence of all-in-all-out (AIAO) magnetic Bragg peaks and diffuse pinch-point scattering due to spin-ice correlations–persists in these nearly stoichiometric crystals. However, in addition to an increased AIAO transition temperature, the diffuse signal is seemingly stabilized and remains nearly unchanged upon warming to 800 mK. This behavior indicates that both the AIAO magnetic order and spin-ice correlations are sensitive to deviations of the Nd stoichiometry.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Synchrotron X-ray diffraction analysis of constituent phases in transition joint between nickel alloy 738LC and a MnFeCoNiCu alloy

Synchrotron x-ray diffraction (XRD) analysis was performed on transition joints between a single-phase MnFeCoNiCu alloy and Ni-base Alloy 738LC to efficiently identify the constituent phases across the interface, with different levels of material intermixing generated by laser-welding with variable power. Here, the intermixing extent was quantified by postmortem energy dispersive x-ray spectroscopy mapping. Diffraction-based analyses on complex composition spaces with limited prior data present significant challenges because elemental substitution in both disordered and ordered phases is more extensive than in conventional alloy spaces, which may effectuate relatively large shifts in the observed lattice parameters that convolute the analysis. Therefore, thermodynamic simulations and crystallographic literature data were employed to construct a system-specific diffraction library of twelve prospective phases for the composition space investigated. Subsequently, for predicted disordered cubic phases, statistical hard-sphere models were established to estimate the lattice parameters and predict diffraction peak positions for inclusion in the library. The library was then employed to analyze diffraction profiles measured from the variably intermixed transition joints, with focus on accounting for both high and low-intensity peaks. 99.0 % of diffraction peaks with relative intensity greater than 0.001 were assigned to phases from the system-specific library, exemplifying rigorous peak accounting and indicating that no unexpected phases were present. Up to six of the twelve library phases were experimentally found in the transition joints. The lattice parameters predicted by the statistical hard-sphere model based upon thermodynamic simulations agree reasonably well with the measured values for the disordered FCC matrix phase.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In situ synchrotron diffraction and modeling of non-equilibrium solidification of a MnFeCoNiCu alloy

The solidification mechanism and segregation behavior of laser-melted Mn 35 Fe 5 Co 20 Ni 20 Cu 20 was firstly investigated via in situ synchrotron x-ray diffraction at millisecond temporal resolution. The transient composition evolution of the random solid solution during sequential solidification of dendritic and interdendritic regions complicates the analysis of synchrotron diffraction data via any single conventional tool, such as Rietveld refinement. Therefore, a novel approach combining a hard-sphere approximation model, thermodynamic simulation, thermal expansion measurement and microstructural characterization was developed to assist in a fundamental understanding of the evolution of local composition, lattice parameter, and dendrite volume fraction corresponding to the diffraction data. This methodology yields self-consistent results across different methods. Via this approach, four distinct stages were identified, including: (I) FCC dendrite solidification, (II) solidification of FCC interdendritic region, (III) solid-state interdiffusion and (IV) final cooling with marginal diffusion. It was found out that in Stage I, Cu and Mn were rejected into liquid as Mn 35 Fe 5 Co 20 Ni 20 Cu 20 solidified dendritically. During Stage II, the lattice parameter disparity between dendrite and interdendritic region escalated as Cu and Mn continued segregating into the interdendritic region. After complete solidification, during Stage III, the lattice parameter disparity gradually decreases, demonstrating a degree of composition homogenization. The volume fraction of dendrites slightly grew from 58.3 to 65.5%, based on the evolving composition profile across a dendrite/interdendritic interface in diffusion calculations. Postmortem metallography further confirmed that dendrites have a volume fraction of 64.7 ± 5.3% in the final microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ferroelectrics everywhere: Ferroelectricity in magnesium substituted zinc oxide thin films

We demonstrate ferroelectricity in Mg-substituted ZnO thin films with the wurtzite structure. Zn 1–x Mg x O films are grown by dual-cathode reactive magnetron sputtering on (111)-Pt // (0001)-Al 2 O 3 substrates at temperatures ranging from 26 to 200 °C for compositions spanning from x = 0 to x = 0.37. X-ray diffraction indicates a decrease in the c-lattice parameter and an increase in the a-lattice parameter with increasing Mg content, resulting in a nearly constant c/a axial ratio of 1.595 over this composition range. Transmission electron microscopy studies show abrupt interfaces between Zn 1–x Mg x O films and the Pt electrode. When prepared at pO 2 = 0.025, film surfaces are populated by abnormally oriented grains as measured by atomic force microscopy for Mg concentrations >29%. Raising pO 2 to 0.25 eliminates the misoriented grains. Optical measurements show increasing bandgap values with increasing Mg content. When prepared on a 200 °C substrate, films display ferroelectric switching with remanent polarizations exceeding 100 μC cm –2 and coercive fields below 3 MVcm –1 when the Mg content is between ~30% and ~7%. Substrate temperature can be lowered to ambient conditions, and when doing so, capacitor stacks show only minor sacrifices to crystal orientation and nearly identical remanent polarization values; however, coercive fields drop below 2 MV/cm. Using ambient temperature deposition, we demonstrate ferroelectric capacitor stacks integrated directly with polymer substrate surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3

The first magnetic 2D material discovered, monolayer (ML) CrI3, is particularly fascinating due to its ground state ferromagnetism. However, because ML materials are difficult to probe experimentally, much remains unresolved about ML CrI3’s structural, electronic, and magnetic properties. Here, we leverage Density Functional Theory (DFT) and high-accuracy Diffusion Monte Carlo (DMC) simulations to predict lattice parameters, magnetic moments, and spin–phonon and spin–lattice coupling of ML CrI3. We exploit a recently developed surrogate Hessian DMC line search technique to determine CrI3’s ML geometry with DMC accuracy, yielding lattice parameters in good agreement with recently published STM measurements—an accomplishment given the ~10% variability in previous DFT-derived estimates depending upon the functional. Strikingly, we find that previous DFT predictions of ML CrI3’s magnetic spin moments are correct on average across a unit cell but miss critical local spatial fluctuations in the spin density revealed by more accurate DMC. DMC predicts that magnetic moments in ML CrI3 are 3.62 μB per chromium and -0.145 μB per iodine, both larger than previous DFT predictions. The large disparate moments together with the large spin–orbit coupling of CrI3’s I-p orbital suggest a ligand superexchange-dominated magnetic anisotropy in ML CrI3, corroborating recent observations of magnons in its 2D limit. We also find that ML CrI3 exhibits a substantial spin–phonon coupling of ~3.32 cm-1. Our work, thus, establishes many of ML CrI3’s key properties, while also continuing to demonstrate the pivotal role that DMC can assume in the study of magnetic and other 2D materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Thermal expansion of LaB 6 from 298 to 998 K

We propose LaB 6 as a temperature calibration standard for high-temperature (HT) X-ray diffractometry owing to its high temperature stability. Such HT applications require a reliable HT lattice parameter or, equivalently, peak position data, which have not been readily accessible to the diffraction community to date. As such, the thermal expansion behavior of NIST SRM 660a LaB6 was assessed in the temperature range 298–998 K using HT Bragg–Brentano parafocusing θ:θ X-ray diffractometry in conjunction with Rietveld analysis. Data were collected in the 2θ range 20–150° at a data collection rate of 0.5° θ min −1 in air and at 1 atm. The temperature was stepped in 50 K increments. The cubic unit-cell lattice parameter [a(T)] of LaB 6 in Å was found to vary as a(T) = 4.15678 (±0.00001) + Ξ(T − 298 K) + Ψ(T − 298 K) 2 , where Ξ = 2.4645 × 10 −5 (±4.8904 × 10 −8 ) Å K −1 and Ψ = 1.0325 × 10 −8 (±6.7376 × 10 −11 ) Å K −1 . The isobaric volume thermal expansion coefficient (TEC) was obtained as α V P = (5.9291 × 10 −6 ) + (4.9680 × 10 −9 )(T − 298 K) K −1 , from which the corresponding linear TEC was obtained as α L P = (1.9764 × 10 −6 ) + (1.6560 × 10 −9 )(T − 298 K) K −1 . The 3 × 3 matrix representations of the single-crystal isobaric linear TEC and the volume expansivity were obtained for the cubic crystal class to which LaB 6 belongs. Also, the temperature dependence of the lattice parameter data of this study was compared with past landmark studies on LaB 6 by Dutchak et al. [Inorg. Mater. (1972), 8, 1877–1880] and Aivazov et al. [Inorg. Mater. (1979), 15, 1015–1016].

LaB6 standard material↗
DOE OSTI2022

A machine learning approach to predict thermal expansion of complex oxides

Although it is of scientific and practical importance, the state-of-the-art of predicting the thermal expansion of oxides over broad temperature and composition ranges by physics-based atomistic simulations is currently limited to qualitative agreements. We present an emerging machine learning (ML) approach to accurately predict the thermal expansion of cubic oxides with a dataset consisting of experimentally measured lattice parameters while using the metal cation polyhedron and temperature as descriptors. High-fidelity ML models that can accurately predict temperature- and composition-dependent lattice parameters of cubic oxides with isotropic thermal expansions have been successfully trained. The ML-predicted thermal expansions of oxides not included in the training dataset have shown good agreement with available experiments. The limitations of the current approach and challenges to go beyond cubic oxides with isotropic thermal expansion are also briefly discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An evaluation of tri-valent oxide (Cr 2 O 3 ) as a grain enlarging dopant for UO 2 nuclear fuels fabricated under reducing environment

A study was performed to evaluate the microstructure and crystallography of nominally 500–2000 Cr 2 O 3 -doped UO 2 fabricated in a temperature range of 1150–1750°C under reducing experimental conditions. We observed an increase in grain size of the samples with the increase in heat treating temperature as expected. For a given sintering temperature (1700–1750°C), an increase in the grain size was also observed with the increase in Cr 2 O 3 concentration up to a value of ~1000–1200 wppm. A decrease in fission gas release as a function of grain size was estimated for the Cr 2 O 3 -doped UO 2 samples assuming specified post-irradiation annealing conditions. A nearly linear decrease was obtained in the lattice parameter of the Cr 2 O 3 -doped UO 2 fcc phase with the increase in Cr 2 O 3 concentration, especially up to a nominal value of 1000 wppm. The lattice parameter decrease was also persistent with the increase in the average grain size as a result of addition of Cr 2 O 3 into the UO 2 lattice. An increase in the crystallite size and a decrease in the microstrain of the $fcc$ phase were observed with the increase in the average grain size of the samples, indicating a higher crystallinity of the Cr 2 O 3 -doped samples than that of the undoped UO 2 sample.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Ultrastable cathodes enabled by compositional and structural dual-gradient design

Cathodes for next-generation batteries are pressed for higher voltage operation (≥4.5 V) to achieve high capacity with long cyclability and thermal tolerance. Current cathodes fail to meet these requirements owing to structural and electrochemical strains at high voltages, leading to fast capacity fading. Here, in this work, we present a cathode with a coherent architecture ranging from ordered to disordered frameworks with concentration gradient and controllable Ni oxidation activities, which can overcome voltage ceilings imposed by existing cathodes. This design enables simultaneous high-capacity and high-voltage operation at 4.5 V without capacity fading, and up to 4.7 V with negligible capacity decay. Multiscale diffraction and imaging techniques reveal the disordered surface is electrochemically and structurally indestructible, preventing surface parasitic reactions and phase transitions. Structural coherence from ordering to disordering limits lattice parameter changes, mitigating lattice strain and enhancing morphological integrity. The dual-gradient design also notably improves thermal stability, driving the advancement of high-performance cathode materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Lattice Design and Advanced Modeling to Guide the Design of High-Performance Lightweight Structural Materials

Lightweight structural materials are required to increase the mobility of fission batteries. The materials must feature a robust combination of mechanical properties to demonstrate structural resilience. The primary objective of this project is to produce lightweight structural materials whose strength-to-weight ratios exceed those of the current widely used structural materials such as 316L stainless steels (316L SS). To achieve this, advanced modeling and simulation tools were employed to design lattice structures with different lattice parameters and different lattice types. A process was successfully developed for transforming lattice-structures models into Multiphysics Object Oriented Simulation Environment (MOOSE) inputs. Finite element modeling (FEM) was used to simulate the uniaxial tensile testing of the lattice-structured parts to investigate the stress distribution at a given displacement. The preliminary results showed that the lattice-structured sample displayed a lower Young’s modulus in comparison with the solid material and that the unit cell size of the lattice had a minimal effect. The novelty here is to apply up-front modeling to determine the best structure for the application before actually producing the sample. The approach of using modeling as a guiding tool for preliminary material design can significantly save time and cost for material development.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Lattice Structured Lightweight Structural Materials

The development of lightweight structural materials is crucial for enhancing the performance and deployment feasibility of fission batteries. This study aims to produce lightweight structural materials whose strength-to-weight ratios exceed those of current widely used structural materials. To achieve this, advanced modeling and simulation tools were employed to design lattice structures with different lattice parameters and different lattice types. A process was successfully developed for transforming lattice-structured models into Multiphysics Object Oriented Simulation Environment (MOOSE) inputs. Finite element modeling (FEM) was used to simulate the uniaxial tensile testing of the lattice-structured parts to investigate the stress distribution at a given displacement. The modeling results showed that the lattice-structured sample displayed a lower Young’s modulus in comparison to the solid material; the increase in solid shell thickness and blend radius enhances the mechanical performance; and the effect of unit cell size on macro scale stress is minimal. Tensile testing was conducted on the solid and lattice-structured materials fabricated by laser powder bed fusion (LPBF) additive manufacturing. The experimental results agreed well with the model prediction. The approach of using modeling as a guiding tool for preliminary material design can significantly save time and cost for new material development.

lightweight material↗
DOE OSTI2026

Thermal Stability of LiNi x Mn y Co z O 2 Cathode Materials

Here, the thermal evolution of LiNi x Mn y Co z O 2 (NMC) lithium-ion battery electrode materials is examined at various states of charge (SOC) or lithium concentrations for a variety of Ni:Mn:Co ratios or electrode compositions. Synchrotron X-ray diffraction (XRD) combined with Rietveld analysis shows the onset decomposition temperatures of phases, decomposition products, lattice parameters, and phase fractions as a function of composition and SOC. SOC impacts the lattice parameters of the NMC phase, where a collapse of the c-axis in the NMC phases is noted due to lithium extraction. Among the compositions examined, the low-Ni NMC111 uncycled sample (NMC111 0% SOC) exhibited the highest thermal stability, with a decomposition temperature approximately 250 °C higher than that of NMC532 0% and NMC811 0%. When the SOC exceeds 50% (i.e., more than 0.4 mol of Li ions extracted), the influence of Ni content on the decomposition temperature becomes negligible, with decomposition occurring around 250−300 °C for all compositions. Ni content also affects the decomposition pathways: NMC111 tends to first form a TM 3 O 4 -type phase, where TM represents transition metals, before transforming into a TMO-type phase, whereas most of the NMC811 samples directly decompose into the TMO phase. The presence of metallic phases was confirmed by both XRD and thermogravimetric-differential scanning calorimetry (TGA-DSC) analysis, as a result of heating under inert conditions. The TGA-DSC results suggest that metallic phase formation is favored at lower SOC in samples with a higher Ni content. This work provides comprehensive insight into the thermal degradation pathways of NMC materials as a function of composition, SOC, and temperature.

Peng, Jian [Univ. of New South Wales, Sydney, NSW ↗