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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Single-Phase to Split-Phase Inverters with Advanced Grid Support Functions for Grid-Interactive Applications

This work presents a cost-effective single-phase to split-phase inverter with a reduced switch count, achieving grid interactive performance while maintaining operational efficiency. The proposed system integrates an Andronov-Hopf oscillator based secondary controller, which inherently embeds a nonlinear resistive droop architecture, ensuring rapid dynamic response. A Lyapunov energy function-based primary control enhances transient stability and regulation, while an internal model-based point of common coupling voltage estimation enables cost optimization without additional sensors. Equipped with advanced grid support functionalities, the inverter facilitates seamless distribution system operation with enhanced robustness. The effectiveness of the proposed architecture and control strategy is validated through MATLAB/Simulink and PLECS simulations, demonstrating its feasibility for high-performance grid-supportive applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Topotactic Phase Transformation of Lithiated Spinel to Layered LiMn0.5Ni0.5O2: The Interaction of 3-D and 2-D Li-ion Diffusion

This study investigates the structural evolution of LiMn0.5Ni0.5O2 cathode materials for Li-ion batteries as a function of synthesis temperature and its effect on electrochemical performance. It is demonstrated that, as the synthesis temperature increases from 400 to 900 ?C, a gradual topotactic transformation occurs between a lithiated spinel structure, denoted herein as “lithium-excess spinel” LxS-LiMn0.5Ni0.5O2 (or LxS-LMNO), and the well-known layered LiMn0.5Ni0.5O2 structure prepared at high temperature, HT-LiMn0.5Ni0.5O2 (HT-LMNO). The electrochemical capacity of the LiMn0.5Ni0.5O2 electrodes follows a parabolic trend with increasing synthesis temperature, which is attributed primarily to the gradual transformation of 3-dimensional (3-D) to 2-dimensional (2-D) diffusion pathways for the Li ions. When synthesized at 400 °C, LxS-LiMn0.5Ni0.5O2 electrodes perform well, benefitting from the 3-D network of channels within the LxS structure. By contrast, when prepared at 500-700 °C, LiMn0.5Ni0.5O2 electrodes operate poorly, which is attributed to the formation of locally disordered structural arrangements that impede Li-ion diffusion. Such an increase in local disorder in the mid-temperature synthesis range is attributed to the structural frustration between the lithium-excess spinal and layered end-members. The transformation from the locally disordered to more ordered layered components between 700 °C and 900 °C enhances electrochemical performance. The study opens new avenues for designing next-generation Mn-rich cathode materials by fine-tuning the synthesis conditions as well as the composition and structure of LxS-LMNO electrodes.

energy storage↗
DOE OSTI2025

Comparative studies of cross-phase dynamics in turbulent momentum flux and particle flux at the tokamak edge

Turbulent transport events, including turbulent transport flux of momentum (i.e., turbulent momentum flux or Reynolds stress) and turbulent transport flux of particle (i.e., turbulent particle flux), have important effects on the confinement performance of magnetic confinement fusion devices. Poloidal Reynolds stress is the ensemble average of the product of radial velocity fluctuations and poloidal velocity fluctuations, i.e., $\langle {\widetilde{v}}_{r}{\widetilde{v}}_{\theta }\rangle$. Turbulent particle flux is the ensemble average of the product of radial velocity fluctuations and density fluctuations, i.e., $\langle \widetilde{n}{\widetilde{v}}_{r}\rangle$. Changes in either amplitude of fluctuations or cross phase between fluctuations can cause changes in turbulent transport. In this paper, cross-phase dynamics in the Reynolds stress and turbulent particle flux at the tokamak edge are studied in detail. Reynolds stress and turbulent particle flux are, respectively, written as the product of fluctuation amplitudes and an average cross-phase factor. The mathematical expressions of the average cross-phase factors are derived. The average cross-phase factors and the power spectra of cross phase are obtained using experimental measurement data. It is found that the cross-phase dynamics in Reynolds stress and particle flux are very different. Reynolds stress is found to be more sensitive to cross phase than particle flux is. In the strong $E\times B$ shear layer, spatial slips of cross phase lead to the obvious radial gradient of Reynolds stress. In the no/weak $E\times B$ shear region, the cross phase in Reynolds stress tends to lock. Here, phase locking refers to that the power spectra of phase tend to distribute around a fixed phase which does not change with radial position, while phase slip means that the power spectra of cross phase tend to distribute around a phase that varies with radial position. Phase slip or locking mainly describes the central phase weighted by the power spectra, while the phase scattering mainly describes the dispersion of the power spectrum distribution of the phase. The increased scattering of cross phase, which indicates the power spectra distribution of the phase is more dispersed, contributes to the decreased Reynolds stress for higher collisionality. The cross phase in particle flux tends to lock in both strong and no/weak shear regions. The degree of scattering of cross phase in the particle flux does not change obviously as collisionality increases. For higher collisionality, it is the increased density fluctuation amplitude rather than cross-phase dynamics that leads to the increased particle flux. The underlying physical mechanism that causes Reynolds stress and particle flux to exhibit different phase dynamics is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

The influence of cooling rates on strain phase diagrams and domain structures of ferroelectric thin films: A case study of PbTiO 3

Strain engineering has been established as an effective approach to control phase equilibria, domain configurations, and functional properties of ferroelectric thin films. Temperature-strain phase diagrams have been used as powerful tools for providing insights into strain engineering. However, almost all existing phase diagrams established using the phase-field approach assume quenching conditions without considering actual cooling rates during the post-deposition annealing process of ferroelectric thin films. Within this work, we systematically investigate the influence of cooling rates on domain structures and the strain-phase diagram of ferroelectric thin films using phase-field simulations, taking PbTiO 3 thin films as a model system. We found that both the position of phase boundaries in the strain phase diagrams and the domain morphology are significantly influenced by the cooling rates. It is revealed that while the paraelectric-ferroelectric phase boundary remains invariant, the phase boundaries between single-phase and multi-phase regions tend to shift toward the corresponding multi-phase region as the cool rate reduces. Slow cooling generally leads to more ordered domain structures with increased domain size. Using the obtained equilibrium domain structures, we calculated effective thermal conductivities and found significant variations that can be tuned by the cooling rates. In conclusion, this work reveals an underexplored yet critical impact of cooling rates on phase equilibria and domain structures in ferroelectric thin films, which may inspire further fine-tuning of domains and domain walls in low-dimensional ferroelectrics for multifunctional applications.

Domain structures↗
DOE OSTI2024

Robust Solar Receivers Using MAX Phase Materials

This work was supported by the U.S. Department of Energy’s Office of Energy Efficiency and Renewable Energy under the Solar Energy Technologies Office Award Number 35928. The objective of the proposed effort was to develop and optimize additive manufacturing technologies for low-cost fabrication of high-temperature receivers using MAX phase-based materials (Ti 3 SiC 2 and Ti 3 AlC 2 ). MAX phase materials are a group of ternary metal carbides and nitrides where M stands for an early transition metal element, A is a group 13–16 element, and X is C and/or N. In Phase 1, the binder jetting additive manufacturing process was used to synthesize and characterize the Ti 3 SiC 2 MAX phase material. The typical process involved first producing a TiC preform using binder jetting followed by infiltration of the preform with silicon melt to form Ti 3 SiC 2 in situ. The reaction-infiltrated samples showed formation of MAX phase in the sample core; however, the surface showed cracking. Various process conditions—cooling rates, hold times, Si proportion, etc.—were varied to minimize the surface cracking. The fabricated MAX phase core was characterized by microstructure analysis and evaluations of mechanical properties such as hardness and thermal shock. In Phase 2, the focus included fabrication of Ti 3 SiC 2 MAX phase materials by spark plasma sintering (SPS) and synthesis of Ti 3 AlC 2 MAX phase materials by the Al melt infiltration process. It is expected that Al infiltration will not cause sample cracking, since Al does not expand during solidification. In addition, other processing approaches were investigated to fabricate the MAX phase materials, such as SPS with a graphite bedding approach for producing short-length Ti 3 AlC 2 MAX phase tubes for demonstration of prototypical Concentrating Solar Power receiver tubes. Fabricated samples underwent thermo-mechanical testing to validate the materials for the solar receiver application at temperatures >1000°C. In Phase 3, the effort focused on the development and optimization of the Ti-Al-C MAX phase composite material using the Al melt infiltration approach. We started with optimization of precursor powders and making preform structures by either pressing them in a die or using the binder jetting additive manufacturing process followed by Al melt infiltration. In addition, we investigated the formation of preform structures by cold isostatic pressing followed by Al melt infiltration for making Ti-Al-C MAX phase composite. Thermo-mechanical characterizations, such as creep, strength, and thermal shock, were conducted to establish the structures’ performance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Non-equilibrium states and interactions in the topological insulator and topological crystalline insulator phases of NaCd4As3

Topological materials are of great interest because they can support metallic edge or surface states that are robust against perturbations, with the potential for technological applications. Here, we experimentally explore the light-induced non-equilibrium properties of two distinct topological phases in NaCd4As3: a topological crystalline insulator (TCI) phase and a topological insulator (TI) phase. This material has surface states that are protected by mirror symmetry in the TCI phase at room temperature, while it undergoes a structural phase transition to a TI phase below 200 K. After exciting the TI phase by an ultrafast laser pulse, we observe a leading band edge shift of >150 meV that slowly builds up and reaches a maximum after ∼0.6 ps and that persists for ∼8 ps. The slow rise time of the excited electron population and electron temperature suggests that the electronic and structural orders are strongly coupled in this TI phase. It also suggests that the directly excited electronic states and the probed electronic states are weakly coupled. Both couplings are likely due to a partial relaxation of the lattice distortion, which is known to be associated with the TI phase. In contrast, no distinct excited state is observed in the TCI phase immediately or after photoexcitation, which we attribute to the low density of states and phase space available near the Fermi level. Our results show how ultrafast laser excitation can reveal the distinct excited states and interactions in phase-rich topological materials.

Angle-resolved photoemission spectroscopy↗
DOE OSTI2024

Surveying Phase Modifier Functional Groups for Applications to Ln(III) Separations

The application of N,N,N',N'-tetraoctyl diglycolamide (TODGA) in solvent extraction systems for lanthanide (Ln) separations is well understood. In these systems, the formation of a third phase has motivated the use of phase modifiers to enable higher concentrations of H + and Ln common to industrial processes. Several different phase modifiers with applications to diglycolamide (DGA) systems have previously been reported, with a focus on tri-n-butyl phosphate (TBP), N,N'-dihexylactanamide (DHOA), N,N-dioctyl-2-hydroxyacetamide (DOHyA), N,N'-dimethyl-N,N'-dioctylhexylethoxy malonamide (DMDOHEMA), and octanol. While the primary utility of phase modifiers is the increased metal loading, they can have significant effects on the metal distribution ratios, which are well described by the energetics of the extraction process itself. However, the mechanisms by which phase modifiers impact distribution ratios are not generally understood. This work considers the ability of phase modifiers to affect Ln distribution ratios by using phase modifiers with two different functional groups (–Cl and –C≡N) and an octyl alkyl chain in a TODGA and n-dodecane system. Determining the effect of chlorooctane and octane nitrile is important for understanding how phase modifier functional groups and their hydrogen bonding interactions affect Ln extraction. Through combining distribution ratio measurements with organic phase spectroscopic investigations, the impact of chlorooctane and octane nitrile on Ln extraction and their inner-sphere complexes is reported. The addition of either chlorooctane or octane nitrile to TODGA in n-dodecane decreases Ln extraction while maintaining the same inner-sphere Ln complex. The lack of change in inner-sphere Ln-TODGA coordination upon incorporation of phase modifiers and the significant impact of these phase modifiers on distribution ratios suggest the importance of a supramolecular structure. Understanding the role of chlorooctane and octane nitrile on the organic phase structure at longer length scales has been identified as an avenue for future investigations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Machine learning-based interatomic potential development and phase transition analysis of ferroelectric hafnium dioxide

The ferroelectric phase (𝑃⁢𝑐⁢𝑎⁢2 1 , which is in orthorhombic symmetry) of hafnium dioxide (HfO 2 ) has gained much attention due to its potential applications in nanoelectronics and advanced memory devices. However, its complex phase behavior under external stimuli, such as pressure and temperature, remains a subject of intense investigation. This study focuses on developing a machine learning-based interatomic potential (MLIP) that is trained with data from density-functional theory (DFT) calculations to simulate phase transitions and mechanical properties of HfO 2 . The developed MLIP predicts lattice parameters, equations of state, bulk and shear moduli, and elastic constants that closely align with DFT predictions for several phases and at various pressures. Once validated, the MLIP is used to investigate the phase transitions of ferroelectric HfO 2 (𝑃⁢𝑐⁢𝑎⁢2 1 ) under both isobaric and constant stress conditions at elevated temperatures ranging from 200 to 2500 K. We used several complementary methods, including local symmetry identification, radial distribution function, and x-ray diffraction characterization, to identify interesting phase transitions among several competitive hafnia phases predicted from our simulations. The suggested methods uniformly reveal that under pure deviatoric condition, the system favors a transition from the orthorhombic 𝑃⁢𝑐⁢𝑎⁢2 1 phase to a tetragonal (𝑃⁢4 2 /𝑛⁢𝑚⁢𝑐) phase, whereas a zero stress condition drives the system from the 𝑃⁢𝑐⁢𝑎⁢2 1 phase to another orthorhombic (𝑃⁢𝑏⁢𝑐⁢𝑛) phase. These findings provide crucial insights into stress and temperature-induced phase behavior of hafnia, guiding future experimental and theoretical studies for optimizing hafnia-based ferroelectric devices.

Ferroelectric HfO2↗
DOE OSTI2026

Bypassing the yellow phase for extremely stable formamidinium lead iodide perovskite solar cells

INTRODUCTION Formamidinium lead iodide (FAPI) emerged as an ideal material for single-junction perovskite solar cells owing to its near optimal bandgap of 1.45 to 1.5 eV and outstanding thermal stability. However, the photoactive cubic α-phase (3C-FAPI) of FAPI is structurally unstable and undergoes a reconstructive phase transition to the nonperovskite yellow hexagonal δ-phase (2H-FAPI) at ambient temperature. The phase reconstruction from 3C-FAPI to 2H-FAPI could be prevented by alloying methylammonium (MA) or Cs or both at the A-site and Br at the halide site, but this limits long-term durability owing to phase segregation or materials instability. Addressing these challenges requires a rational design strategy to stabilize 3C-FAPI by restricting lattice reconstruction without compromising thermal stability. RATIONALE Two main strategies have emerged to improve the phase stability and film quality of FAPI. Here, the first is a lattice-templating approach, which enables the slow formation of perovskite but it eventually degrades through the formation of yellow phases. The second approach, which has been widely explored, involves additive engineering, using alkyl ammonium halide or mostly chloride-based additives, which provide better control over the crystallization route. However, the FAPI films fabricated using these additives are often alloyed and compromise long-term stability. Moreover, the exact role of Cl has been unclear and speculative, specifically when Cl-based additives are used. Even after using a high additive concentration, the incorporation of Cl in perovskite lattice is rare. RESULTS Guided by synergistic modeling and experimental studies, we developed a coadditive strategy using 15 mol % FACl and 0.5 mol % BA 2 PbI 4 perovskites in combination (where BA is butylammonium) to enable a highly oriented (100) Cl-doped FAPI film with exceptional durability. Synchrotron-based in situ wide-angle x-ray scattering revealed a favorable transition for the coadditive-treated FAPI (FAPI-CA) to the corner-sharing 3C black phase through a progressive transformation through the 2H, 4H, 6H, and 8H phases. Moreover, solid-state 35 Cl nuclear magnetic resonance (NMR) revealed Cl incorporation in the perovskite lattice and, as predicted by modeling, indicated that Cl plays a key role in altering the energetics of both the formation and degradation pathways. The Cl-doped perovskite can completely bypass the expected and energetically favorable degradation pathway via the yellow phase or the 2H-PbI 2 phase. Instead, it undergoes degradation only upon exposure to harsh conditions such as 15-sun illumination and 90°C through the energetically uphill 3R-PbI 2 phase path. A p-i-n device fabricated with FAPI-CA film demonstrated a power conversion efficiency (PCE) of 25.1% with an average of 24.1% (40 devices). The notable film stability translated to other devices and retained 98% of its initial PCE under open-circuit conditions at 85° ± 5°C for 1200 hours. CONCLUSION Our study highlights the decisive role of chloride in regulating both the formation and degradation pathways. This regulation is critical for creating a perovskite film with commercially relevant durability.

Garai, Rabindranath [Rice Univ., Houston, TX (Unit↗
DOE OSTI2025

An experimental study on gas-liquid phase fluid migration in hydrate-bearing sediments during hydrate dissociation

Natural gas hydrate production tests face problems such as severe sand blockage, poor gas-liquid phase separation, and significant land subsidence. This is because of the insufficient understanding of the complex phase transition and gas-liquid multi-phase fluid migration during hydrate dissociation. In hydrate-bearing sediment systems, hydrate phase transition couples with gas-liquid fluid migration. The phase transition causes changes in pore structure, which in turn modifies porous infiltration parameters and fluid flow capacity. Meanwhile, alterations in phase interfaces affect key parameters like surface tension and wettability. Gas-liquid fluid migration influences heat and mass transfer, thus affecting phase equilibrium and dissociation rates. To bridge the gap in describing gas-liquid fluid migration during hydrate dissociation in experiments, this research innovatively integrated an unsteady-state gas displacement by water and a quantitative hydrate dissociation process, independently developed a multi-phase seepage experimental system suitable for hydrate dissociation and determined the relationship between seepage parameters and hydrate saturation under different porosity. The results are as follows: a) Core samples with higher initial porosity show a greater recovery rate of fluid flow capacity. b) The retarding effect of multi-phase fluid has a more significant impact on the migration of the wetting phase fluid (water) than that of the non-wetting phase fluid (methane). c) During hydrate dissociation, the evolution of absolute permeability shows an “S-shaped” pattern, and the evolution of relative permeability shows a “wiring-harness” pattern. In conclusion, the findings can provide a theoretical basis for preventing geological disasters and for geotechnical engineering design during hydrate production.

58 GEOSCIENCES↗
DOE OSTI2024

Intercalation-Induced Topotactic Phase Transformation of Tungsten Disulfide Crystals

Recent research has demonstrated the potential for topological superconductivity, anisotropic Majorana bound states, optical nonlinearity, and enhanced electrochemical activity for transition metal dichalcogenides (TMDs) with a 2M structure. These unique TMD compounds exhibit metastability and, upon heating, undergo a transition to the thermodynamically stable 2H phase. The 2M phase is commonly made at high temperatures using traditional solid-state methods, and this metastability further complicates the growth of large 2M WS 2 crystals. Herein, a novel synthetic method was developed, focusing on a molten salt reaction to synthesize large 2H crystals and then inducing transformation to the 2M phase through intercalation and thermal treatment. The 2H crystals were intercalated via a room-temperature sodium naphthalenide solution, producing a previously unreported Na-intercalated 2H WS 2 phase. Thermal heating was required to facilitate the phase transition to the intercalated 2M crystal structure. This phase transition was studied by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), selected area electron diffraction (SAED), electron dispersive X-ray spectroscopy (EDS), and Raman spectroscopy, which confirmed the synthesis of the intercalated 2M phase. Upon deintercalation, crystal and powder samples showed superconductivity with a T c of 8.6–8.7 K, similar to previously reported values. The generality of this process was further demonstrated using alkali metal triethyl borohydride to intercalate 2H WS 2 and produced the desired 2M phase. This novel synthetic method has broad implications for discovering metastable phases in other TMD families and layered materials. Furthermore, separation of the intercalation and phase transition also has the potential to allow for large-scale synthesis of this technologically important phase with greater control over each step of the reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Pressure induced irreversible phase transformation in an ordered high-entropy alloy

We report on a pressure induced irreversible phase transformation in an ordered eutectic high-entropy alloy (EHEA) AlCoCrFeNi2.1. The suction cast sample was synthesized by arc melting of raw elements resulting in an ordered B2 and FCC phase mixture for eutectic AlCoCrFeNi2.1 alloy. This phase mixture was confirmed by transmission electron microscopy (TEM) where superlattice reflections corresponding to ordered B2 phase were observed while the FCC phase remains disordered. The B2 phase was observed to be enriched in Nickel and Aluminum while the surrounding FCC phase is enriched in Fe, Cr and Co. The suction-cast EHEA sample was studied by X-ray diffraction under high pressure in a diamond anvil cell with platinum pressure marker to 73 GPa at ambient temperature. The B2 to FCC phase transformation is completed by 3 GPa in sharp contrast to BCC to FCC phase transition of 21 GPa in additively manufactured EHEA samples. The X-ray diffraction and TEM studies of pressure recovered samples show presence of only FCC grains without any specific orientation with respect to starting sample. These results are consistent with molecular dynamics simulations that the presence of B2 phase aids in the formation of the B2 to FCC phase transition under high pressures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Kinetic analyses for solid-state phase transition of metastable amorphous-AlO x (2.5 < x ≤ 3.0) nanostructures into crystalline alumina polymorphs

Solid-solid phase change materials (SS-PCMs) hold promise for energy storage/dissipation in batteries and energetic materials. Yet, phase change kinetics for SS-PCMs undergoing metastable to semi-stable/stable phase transformations remain relatively ill-studied because trapping metastable phases remain challenging. Recently, we demonstrated the kinetic entrapment and stabilization of a highly disordered and amorphous Al-oxide phase m-AlO x @C (x~2.5-3.0) via laser ablation synthesis in solution (LASiS). We report here, to our knowledge, the first chemical kinetics analysis for S-S phase transition of the m-AlO 3 @C nanocomposites (< 5–8 nm sizes) into semi-stable equilibrium alumina phases (θ/γ-Al 2 O 3 ) via disproportionation reaction, while releasing excess trapped gases. Our results indicate the atomic density of the AlO 3 structures to be ~5–10 times less than that of the final Al 2 O 3 phases, which led to the hypothesis of a volume shrinkage process during their phase transition. Temperature-dependent X-ray diffraction studies reveal the high-temperature phase transition for m-AlO 3 → θ/γ-Al 2 O 3 to follow contracting volume kinetics model, thereby validating our earlier hypothesis. Using the geometric volume contraction model, reaction kinetics analyses from Arrhenius plots reveal the activation energy barrier for the phase transition to be ~270±11 kJ/mol. This makes the activation energy barrier nearly identical to the oxidation of micron-sized Al particles.

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

New state of matter between the hadronic phase and the quark-gluon plasma?

Lattice-quantum chromodynamics (QCD) simulations and theoretical arguments hint at the existence of an intermediate phase of strongly interacting matter between a confined hadron gas and a deconfined quark-gluon plasma (QGP). We qualitatively and semiquantitatively explore and differentiate the phase structures in the temperature window from the QCD pseudocritical temperature 𝑇 c ≃ 160 MeV to the pure gluonic deconfinement temperature 𝑇 d ≃ 285 MeV. We propose a three-regime picture using a hadron resonance gas description augmented with the exponential spectrum of strings, corresponding to highly excited mesons and glueballs, based on the analysis of a large number 𝑁 c of colors. We estimate the entropy density from our model to confirm that the lattice-QCD data are bracketed with three regimes, i.e., a hadron gas, a QGP, and a new phase for 𝑇 c ≲ 𝑇 ≲ 𝑇 d . In this new phase, which we name a spaghetti of quarks with glueballs (SQGBs), thermal degrees of freedom of quarks are liberated, yet gluons remain confined in glueballs. Since the Hagedorn temperature 𝑇 H ∼ 285 MeV is universal in the meson and the glueball sectors, in the infinite-𝑁 c limit, the phase diagram in the plane of the baryon chemical potential and the temperature is reduced to one with the confined and deconfined phases and quarkyonic matter at high density. At large but finite 𝑁 c , an SQGB window may open between these phases. We point out that the SQGB has interesting similarities with quarkyonic matter and that this matter in the large-𝑁 c limit is confined as measured by the interaction between heavy quarks, but behaves in other respects like a quasifree gas of quarks. As a result of the extrapolation to 𝑁 c = 3, we present a revised phase diagram with the SQGB phase bounded by thermal crossovers. Finally, we give a quantitative analysis of chiral-symmetry restoration in the SQGB phase.

Color confinement↗
DOE OSTI2026

Vanishing dynamic strength measured in a transient high-pressure phase of tin

This work reports two independent experimental estimations of the dynamic strength of the body-centered tetragonal (bct) 𝛾 phase of tin, which occurs at pressures above about 9 GPa and transforms promptly back to the ambient 𝛽 phase upon pressure release. Measuring strength in such a transient high-pressure phase is challenging. One measurement used free-surface Richtmyer-Meshkov instabilities generated with gas gun impact. Another set of measurements used ramp-release loading in a pulsed-power facility. Strength estimations came from comparison to simulations using a comprehensive multiphase modeling framework that includes equation of state, shear moduli, and strength separately for each phase, and treats mixed-phase regions. Both experimental methods found the 𝛾-phase strength to be very low, within experimental uncertainty of zero. The existing literature on other materials, by contrast, almost universally reports higher strength in transient high-pressure phases compared with ambient phases. Recent Molecular-Dynamics simulations on tin in the literature showed almost zero deviatoric strength during a deformation-induced bct → bct transformation in which one of the 𝛾-phase 𝑎 axes “flips” to the 𝑐 axis. This reorientation currently provides the most plausible explanation for the low observed strength in 𝛾-phase tin.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interplay between electron localization, magnetic order, and Jahn-Teller distortion dictates LiMnO2 phase stability

The development of manganese (Mn)-rich cathodes for Li-ion batteries promises to alleviate potential supply chain bottlenecks in battery manufacturing. Fundamental challenges in Mn-rich cathodes arise from phenomena such as structural changes due to cooperative Jahn-Teller (JT) distortions of in octahedral environments, Mn migration, and phase transformations to spinel-like order, all of which affect the electrochemical performance. These physically complex phenomena motivate an re-examination of the Li-Mn-O rock-salt space, with a focus on the thermodynamics of the prototypical, polymorphs. It is found that the generalized gradient approximation (GGA-PBEsol) and meta-GGA ( ) density functionals with empirically fitted on-site Hubbard corrections yield spurious stable phases for , such as predicting a phase with -like order ( ) to be the ground state instead of the orthorhombic (Pmmn) phase, which is the experimentally known ground state. Accounting for antiferromagnetic order in each structure is shown to have a substantial effect on the total energies and resulting phase stability. By using hybrid-GGA (HSE06) and GGA with self-consistent Hubbard parameters (on-site and inter-site ) calculated from linear response theory, the experimentally observed phase stability trends are recovered. The calculated on-site between Mn- states in the experimentally observed orthorhombic, layered, and spinel phases are significantly smaller than in and disordered layered structures, by within GGA. The smaller values of are shown to be correlated with a collinear ordering of JT distortions, in which all orbitals are oriented in the same direction. This cooperative JT effect can lead to greater electron delocalization from Mn along the states due to increased Mn-O covalency, which contributes to the greater electronic stability compared to the phases with noncollinear JT arrangements. The structures with collinear ordering of JT distortions also generate greater vibrational entropy, which helps stabilize these phases at high temperature. These phases are shown to be strongly insulating with large calculated band gaps , which are computed using HSE06 and .

Kam, Ronald L↗
DOE OSTI2026

Competing magnetic phases in Cr 3+𝛿 ⁢Te 4 are spatially segregated

Cr 1+𝑥⁢ Te 2 is a self-intercalated van der Waals system that is of current interest for its room-temperature room-temperature ferromagnetic (FM) phases and tunable topological properties. In bulk samples, the strain from the interstitial Cr ions leads to distinct structural phases for different ranges of 𝑥. Early neutron powder diffraction (NPD) measurements on the monoclinic phase Cr 3 ⁢Te 4 (𝑥=0.5) presented evidence for competing FM and antiferromagnetic (AFM) phases. Here we apply neutron diffraction to a single crystal of Cr 3+𝛿 ⁢Te 4 with 𝛿=−0.10 and discover that it consists of two distinct monoclinic phases, one with FM order below 𝑇 C ≈321 K and another that develops AFM order below 𝑇 N ≈86 K. In contrast, we find that a crystal with 𝛿=−0.26 exhibits only FM order below 𝑇 C ≈285 K. The single-crystal analysis is complemented by results obtained with NPD, x-ray powder diffraction, and transmission electron microscopy (TEM) measurements on the 𝛿=−0.10 composition. From observations of spontaneous magnetostriction of opposite sign at 𝑇 C and 𝑇 N , along with the TEM evidence for both monoclinic phases in a single thin ( ≈100 nm) grain, we conclude that the two phases must have a fine-grained ( ≲100 nm) intergrowth character, as might occur from high-temperature spinodal decomposition during the growth process. Calculations of the relaxed lattice structures for the FM and AFM phases with density functional theory provide a rationalization of the observed spontaneous magnetostrictions. Correlations between the magnitude and orientation of the magnetic moments with lattice parameter variation demonstrate that the magnetic orders are sensitive to strain, thus explaining why magnetic ordering temperatures and anisotropies can be different between bulk and thin-film samples, when the latter are subject to epitaxial strain. Our results point to the need to investigate the supposed coexistence FM and AFM phases reported elsewhere in the Cr 1+𝑥 ⁢Te 2 system, such as in the Cr 5 ⁢Te 8 phase (𝑥=0.25).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗