Search NASA⌕ Search

SEARCH · Search NASA

Results for “Phase Transitions”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Nucleation and growth of polar clusters with in-phase tilts into a long-range ferroelectric matrix in a sodium niobate based complex relaxor

In this study, we have investigated the temperature dependence of atomic ordering at multiple length scales in a lead-free sodium niobate-based relaxor, i.e., 0.75 NaNbO 3 -0.25 Ba 0.9⁢ Ca 0.1⁢ TiO 3 (NN-25BCT) via synchrotron x-ray diffraction, Raman spectroscopy, and pair distribution function analysis. High-resolution synchrotron x-ray powder diffraction (SXRD) measurements reveal a ferroelectric phase transition in the relaxor ferroelectric NN-25BCT below the Vogel-Fulcher freezing temperature (𝑇 VF ≈ 270 K). In addition, SXRD analysis demonstrates the competition between in-phase octahedral tilting and ferroelectric order at the long-range scale using mode crystallography. On the other hand, Raman spectroscopic analysis provides evidence of polar ordering for 𝑇 > 𝑇 VF (with tetragonal symmetry) persisting up to the Burns temperature (𝑇 B ). Furthermore, pair distribution function (PDF) analysis reveals the presence of a polar antiferrodistortive tetragonal phase with 𝑃⁢4⁢𝑏𝑚 space group at short ranges throughout the studied temperatures (i.e., 110 K ≤ 𝑇 ≤500 K), irrespective of nonpolar long-range ordering above 𝑇 VF . Therefore, our measurements provide direct evidence for the presence of polar ordering at short ranges and their gradual transformation into long-range polar ordering using an integrated multiscale structural analysis. In conclusion, as a result of a transition from relaxor to a ferroelectric phase in the vicinity of room temperature, NN-25BCT can be exploited for applications in pyroelectric detectors, electrocaloric devices, and multilayered ceramic capacitors.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Local lattice distortions and electronic phases in perovskite manganite Pr 0.5 Sr 0.5 MnO 3

We use variable temperature and magnetic field total x-ray scattering to study the crystal structure of the strongly correlated Pr 0.5 Sr 0.5 MnO 3 perovskite, which is a paramagnetic insulator at room temperature, becomes a ferromagnetic metal at 272 K and, upon further decreasing the temperature, turns into an antiferromagnetic insulator at 105 K. We find that a model featuring a monoclinic symmetry captures the structure and its temperature and field evolution well, eliminating the need to evoke a phase segregation scenario as done in prior studies. It appears that coupled variations in Mn–oxygen bonding distances and angles from their values in an undistorted perovskite lattice, i.e., coupled local lattice distortions, assist the phase transitions in Pr 0.5 Sr 0.5 MnO 3 , contributing to its unique physical properties. Local structural distortions thus emerge as an important degree of freedom in strongly correlated systems, in particular perovskite manganates, and, therefore, they should be fully accounted for when their fascinating physics is considered.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dimensionality crossover to a two-dimensional vestigial nematic state from a three-dimensional antiferromagnet in a honeycomb van der Waals magnet

The effects of fluctuations and disorder, which are substantially enhanced in reduced dimensional-ities, can play a crucial role in producing nontrivial phases of matter such as vestigial orders char-acterized by a composite order parameter. However, fluctuation-driven magnetic phases in low dimensions have remained relatively unexplored. Here we demonstrate a phase transition from the zigzag antiferromagnetic order in the three-dimensional bulk to a Z 3 vestigial Potts-nematicity in two-dimensional few-layer samples of van der Waals magnet NiPS 3 . Our spin relaxometry and op-tical spectroscopy measurements reveal that the spin fluctuations are enhanced over the gigahertz to terahertz range as the layer number of NiPS 3 reduces. Monte Carlo simulations corroborate the experimental finding of 3-fold rotational symmetry breaking, but show that translational symmetry is restored in thin layers of NiPS 3 . Furthermore, our results show that strong quantum fluctuations can stabilize an unconventional magnetic phase after destroying a more conventional one.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Measurement of fifth- and sixth-order fluctuations of (net-)proton number in Au + Au collisions from phase II of the beam energy scan program at RHIC

We report high-statistics measurements of fifth- and sixth-order factorial cumulants and cumulant ratios of (net-)proton multiplicity distributions in Au+Au collisions at $\sqrt{s_{NN}}$ = 7.7–27GeV, using data from the STAR experiment collected during the Beam Energy Scan Phase II at RHIC. Protons and antiprotons are identified at midrapidity (|𝑦| < 0.5) with transverse momentum 0.4 < 𝑝 𝑇 < 2.0GeV/𝑐. The proton factorial cumulants 𝜅 4 , 𝜅 5 , and 𝜅 6 increase with order but exhibit no sign alternation within current uncertainties, offering no evidence for a two-component structure in the proton multiplicity distribution, as might be expected near a first-order phase transition. The cumulant ratios 𝐶 5 /𝐶 1 and 𝐶 6 /𝐶 2 fluctuate around zero in collisions at 0–40% centrality. The results are consistent with both the negative predictions from lattice QCD and the positive trends obtained from the ultrarelativistic quantum molecular dynamics (UrQMD) model. At $\sqrt{s_{NN}}$ ≳ 27GeV, the 𝐶 4 /𝐶 2 and 𝐶 5 /𝐶 1 results are compatible with predictions from lattice QCD, functional renormalization group (FRG), and hadron resonance gas (HRG) models, while UrQMD describes the data better at lower energies. Here, these measurements place constraints on baryon number fluctuations and offer valuable insights into the QCD phase structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Experimental confirmation of the magnetic ordering transition induced by an electronic structure change in the metallic triangular antiferromagnet Co 1/3⁢ TaS 2

We report angle-resolved photoemission spectroscopy (ARPES) studies combined with DFT+DMFT calculations to confirm that the magnetic ordering vector transition from Q=(1/2,0,0) to Q=(1/3,0,0) in the metallic triangular antiferromagnets Co 1/3±𝜀⁢ TaS 2 (𝜀 ≈ 0.007) is induced by the electronic structure change in the system. The ARPES-measured Fermi surface (FS) maps of Co 0.325 ⁢TaS 2 show two hexagonal and one circular holelike FSs around Γ, which matches well with the triple- Q state by taking into account the contribution of nesting vectors occurring between Co 3⁢𝑑 and Ta 5⁢𝑑 orbitals. In the case of Co 0.340 ⁢TaS 2 , a new electron pocket around K appears, and the FS geometry changes as a result of the correlation effect of Co 4 ⁢S 18 tripods forming in the system. The magnetic susceptibility calculations based on the charge-self-consistent DFT+DMFT band structures and the random phase approximation indicate that the most stable magnetic ordering vector (1/2,0,0) split into (1/6,0,0) and (1/2,0,0), which is consistent with the magnetic phase transition around 𝑥=1/3 in Co 𝑥 ⁢TaS 2 .

Fermi surface↗
DOE OSTI2024

Probing iron in Earth’s core with molecular-spin dynamics

Dynamic compression of iron to Earth-core conditions is one of the few ways to gather important elastic and transport properties needed to uncover key mechanisms surrounding the geodynamo effect. Herein, a machine-learned ab initio derived molecular-spin dynamics (MSD) methodology with explicit treatment for longitudinal spin-fluctuations is utilized to probe the dynamic phase-diagram of iron. This framework uniquely enables an accurate resolution of the phase-transition kinetics and Earth-core elastic properties, as highlighted by compressional wave velocity and adiabatic bulk moduli measurements. In addition, a unique coupling of MSD with time-dependent density functional theory enables gauging electronic transport properties, critically important for resolving geodynamo dynamics.

58 GEOSCIENCES↗
DOE OSTI2025

Polymorphic Control of CsGaE 2 (E = S, Se) Using Diorganyl Dichalcogenide Precursors

Diorganyl dichalcogenides (R–E–E–R; R = organyl, E = S, Se, Te) are widely employed for the polymorphic control of diamond-like crystal structures owing to their tunable C–E bond reactivity. In this work, we extend their application to non-close-packed alkali metal-based chalcogenides by demonstrating the selective synthesis of CsGaE 2 (E = S, Se) polymorphs. Weaker C–E bonds or higher temperatures promote the formation of the thermodynamically stable mC64 phases, while stronger C–E bonds or lower temperatures allow for the isolation of the metastable mC16 phases. Furthermore, heat-treatment studies reveal the pronounced metastability of CsGaSe 2 -mC16 particles and the irreversible phase transition of CsGaS 2 analogous to its bulk counterpart.

Cancer↗
DOE OSTI2025

Delineating the impact of Ti/Mg substitution in P2-type Na 2/3 Ni 1/3 Mn 2/3 O 2 with an advanced electrolyte for sodium-ion batteries

Sodium layered oxide cathodes are drawing interest globally as a potential alternative to lithium layered oxides, but they suffer from egregious capacity fade and have intrinsically lower capacity. P2-type Na 2/3 Ni 1/3 Mn 2/3 O 2 is a particularly relevant cathode material as it demonstrates an energy density of up to 550 W h kg −1 at high operating potentials, although this can only be maintained for a handful of cycles with industrial electrolytes. Here, a localized saturated electrolyte (LSE) is shown to significantly improve the cycle life of Na 2/3 Ni 1/3 Mn 2/3 O 2 by suppressing the surface reactivity, despite large volume changes during cycling. The demonstrated influence of surface stability on cycle life in this work challenges the prevailing notion of a popular capacity stabilization strategy with titanium/magnesium co-doping, which is primarily thought to improve cycle life via improved structural stability. Single crystals of Na 2/3 Ni 1/3−x Mg x Mn 2/3−2x Ti 2x O 2 (x = 0, 1/48, 1/24, 1/12) materials are cycled with a traditional electrolyte and the LSE to demonstrate that despite eliminating the phase transition with dopants in Na 2/3 Ni 1/4 Mg 1/12 Mn 1/2 Ti 1/6 O 2 , the predominant role of the dopants is in reducing the parasitic oxygen reactivity at the cathode surface. The different roles these dopants play are systematically disambiguated, and this work can guide future research to focus on reducing the parasitic cathode/electrolyte reactivity further.

25 ENERGY STORAGE↗
DOE OSTI2025

Complexions at the iron-magnetite interface

Synthesizing distinct phases and controlling crystalline defects are key concepts in materials design. These approaches are often decoupled, with the former grounded in equilibrium thermodynamics and the latter in nonequilibrium kinetics. By unifying them through defect phase diagrams, we can apply phase equilibrium models to thermodynamically evaluate defects—including dislocations, grain boundaries, and phase boundaries—establishing a theoretical framework linking material imperfections to properties. Using scanning transmission electron microscopy (STEM) with differential phase contrast (DPC) imaging, we achieve the simultaneous imaging of heavy Fe and light O atoms, precisely mapping the atomic structure and chemical composition at the iron-magnetite (Fe/Fe 3 O 4 ) interface. We identify a well-ordered two-layer interface-stabilized phase state (referred to as complexion) at the Fe[001]/Fe 3 O 4 [001] interface. Using density-functional theory (DFT), we explain the observed complexion and map out various interface-stabilized phases as a function of the O chemical potential. The formation of complexions increases interface adhesion by 20% and alters charge transfer between adjacent materials, impacting transport properties. Our findings highlight the potential of tunable defect-stabilized phase states as a degree of freedom in materials design, enabling optimized corrosion protection, catalysis, and redox-driven phase transitions, with applications in materials sustainability, efficient energy conversion, and green steel production.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Theoretical Investigations of Anharmonic Effects and Phonon Transport in the Cubic Phase of Crystalline Perovskite CsPbCl 3

The role of anharmonic effects on lattice dynamics and thermal transport has been investigated in the cubic phase of the CsPbCl 3 perovskite. Limitations of the harmonic approximation, which lead to phonon instabilities in the Brillouin zone, were addressed based on self-consistent phonon theory in combination with first-principles calculations and by incorporation of frequency renormalization effects from bubble and loop diagrams. This theoretical approach demonstrates significant improvements compared to results obtained using a self-consistent phonon dynamic matrix. Both the cubic-to-tetragonal phase transition temperature as well as the predicted lattice thermal conductivity values show good agreement with selected sets of available experimental data. In conclusion, the accuracy of the predicted thermal conductivity data is also tested against systems significantly larger than those allowed by quantum calculations, by using molecular dynamic simulations with machine-learning force fields.

Lattices↗
DOE OSTI2026

Dirac Node Pinning from Dzyaloshinskii-Moriya Interactions in a Kagome Spin Liquid

Recent experiments on the Kagome spin liquid candidate material YCu 3 ⁢(OH) 6 ⁢Br 2 ⁢[Br 1−𝑦 ⁢(OH) 𝑦 ] suggest the presence of Dirac fermionic spinons near the magnetization plateau at 1/9. Theories suggest that the spinons are charge neutral spin-1/2 excitations, in a 2⁢𝜋/3 flux, which triples the unit cell. Generally a gap is expected, and there is no symmetry protection for the Dirac nodes in this system. The question arises as to what causes the nodes and stabilizes them. In this work, we propose a node-creation and node-pinning mechanism driven by Dzyaloshinskii-Moriya (DM) interactions. Employing Gutzwiller-projected variational Monte Carlo calculations, we demonstrate that DM interactions induce a band closing phase transition in the spinon spectrum. There is a change in the Chern number when the bands are inverted. Together with the DM-generated internal gauge flux, the coupling to the spinon orbital magnetization counteracts the band reopening. Furthermore, this interplay energetically pins the Dirac nodes over a range of parameters, resulting in a pinning mechanism distinct from the usual one from symmetry protection.

Kagome lattice↗
NASA NTRS2013

Investigating the Complexity of Transitioning Separation Assurance Tools into NextGen Air Traffic Control

In a study, that introduced ground-based separation assurance automation through a series of envisioned transitional phases of concept maturity, it was found that subjective responses to scales of workload, situation awareness, and acceptability in a post run questionnaire revealed as-predicted results for three of the four study conditions but not for the third, Moderate condition. The trend continued for losses of separation (LOS) where the number of LOS events were far greater than expected in the Moderate condition. To offer an account of why the Moderate condition was perceived to be more difficult to manage than predicted, researchers examined the increase in amount and complexity of traffic, increase in communication load, and increased complexities as a result of the simulation's mix of aircraft equipage. Further analysis compared the tools presented through the phases, finding that controllers took advantage of the informational properties of the tools presented but shied away from using their decision support capabilities. Taking into account similar findings from other studies, it is suggested that the Moderate condition represented the first step into a "shared control" environment, which requires the controller to use the automation as a decision making partner rather than just a provider of information. Viewed in this light, the combination of tools offered in the Moderate condition was reviewed and some tradeoffs that may offset the identified complexities were suggested.

separation assurance↗
DOE OSTI2024

Critical slowing of the spin and charge density wave order in thin film Cr following photoexcitation

We report on the evolution of the charge density wave (CDW) and spin density wave (SDW) orders of a chromium film following photoexcitation with an ultrafast optical laser pulse. The CDW is measured by ultrafast time-resolved x-ray diffraction of the CDW satellite that tracks the suppression and recovery of the CDW following photoexcitation. We find that as the temperature of the film approaches a discontinuous phase transition in the CDW and SDW orders, the time scales of recovery increase exponentially from the expected thermal time scales. We extend a Landau model for SDW systems to account for this critical slowing with the appropriate boundary conditions imposed by the geometry of the thin film system. This model allows us to assess the energy barrier between the available CDW/SDW states with different spatial periodicities.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Static and dynamic topological defects in the domain textures in the helical antiferromagnet Ni 2 ⁢CoTeO 6

Real-space Bragg coherent x-ray-diffractive imaging unveils the formation of bubble and stripe antiferromagnetic (AFM) phase domains on the surface of Ni 2 ⁢CoTeO 6 single crystal. The stripe domains exhibit dislocation-type topological defects. The defects typically form as defect-antidefect pairs and can be created or annihilated by temperature changes and local heating. Thermal fluctuations of the AFM domain walls are observed near the Néel temperature. Topological defect pairs dynamically form and disappear in the fluctuating state. These observations provide a real-space perspective on the dynamics of the AFM phase transition in a helical antiferromagnet. Finally, the remarkable tunability of AFM domain walls in a helical antiferromagnet underscores their potential for AFM spintronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Characterization of fluorite-structured ferroelectrics using transmission electron microscopy: Techniques, challenges, and recent advances

Fluorite-structured ferroelectrics, such as hafnium oxide and its alloyed variants, are key candidates for next-generation memory devices. Yet, fundamental questions about switching mechanisms, domain dynamics, and phase evolution remain open. Transmission electron microscopy (TEM) provides unique capabilities to address these challenges by simultaneously resolving the positions of anions and cations, chemical variations, and structural transformations. Recent advances—including in situ heating, electron beam-induced switching, electron energy loss spectroscopy, and differential phase contrast imaging—have revealed critical insights into phase transitions, potential switching pathways, and oxygen vacancy behavior. However, experimental barriers such as TEM sample-preparation-induced artifacts, high coercive fields, and imaging constraints persist, especially for polycrystalline films. By offering a focused overview of current TEM developments in fluorite ferroelectrics, this work outlines how TEM contributes to understanding key phenomena and proposes a roadmap for future studies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Stripe magnetic order and field-induced quantum criticality in the perfect triangular-lattice antiferromagnet CsCeSe 2

The two-dimensional triangular-lattice antiferromagnet (TLAF) is a textbook example of frustrated magnetic systems. Despite its simplicity, the TLAF model exhibits a highly rich and complex magnetic phase diagram, featuring numerous distinct ground states that can be stabilized through frustrated next-nearest-neighbor couplings or anisotropy. In this paper, we report low-temperature magnetic properties of the TLAF material CsCeSe 2 . The inelastic neutron scattering (INS) together with specific heat measurements and density functional theory calculations of crystalline electric field suggest that the ground state of Ce ions is a Kramers doublet with strong easy-plane anisotropy. Elastic neutron scattering measurements demonstrate the presence of stripe-yz magnetic order that develops below T N = 0.35K, with the zero-field ordered moment of m Ce ≈ 0.65μ B . Application of magnetic field first increases the ordering temperature by about 20% at the intermediate field region and eventually suppresses the stripe order in favor of the field-polarized ferromagnetic state via a continuous quantum phase transition (QPT). The field-induced response demonstrates sizable anisotropy for different in-plane directions, B ∥ a and B ⊥ ⁢a, which indicates the presence of bond-dependent coupling in the spin Hamiltonian. As a result, we further show theoretically that the presence of anisotropic bond-dependent interactions can change the universality class of QPT for B ∥ a and B ⊥ ⁢a.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Hybrid Bismuth Halide with Rich Polymorphism and Second Harmonic Generation Response

Hybrid structures have emerged as a promising class of optical materials, due to their ability to couple the robustness of inorganic and the tunability of organic compounds. However, their application in nonlinear optics (NLO) remains limited, largely due to underexplored factors that drive the formation of noncentrosymmetric structures and NLO property characterization. In this work, we explore the formation, structural and temperature polymorphism, and optical properties of the (Et 3 NH) 3 Bi 2 Br 9 composition, which crystallizes as either noncentrosymmetric or centrosymmetric polymorph. Structural analysis showed that the alignment of [Bi 2 Br 9 ] 3– units dictates the symmetry of phases, as well as the nonlinear optical properties, with the triclinic polymorph exhibiting a second harmonic generation (SHG) response both in visible and IR regions (1.29 × KH 2 PO 4 and 0.08 × AgGaS 2 ). Thermal analysis reveals polymorphic phase transitions and low melting points, making them melt-processable and ionic liquid candidates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigating two-dimensional adjoint QCD on the lattice

We present our investigations of SU(N) adjoint QCD in two dimensions with one Majorana fermion on the lattice. We determine the relevant parameter range for the simulations with Wilson fermions and present results for Polyakov loop, chiral condensate, and string tension. In the theory with massive fermions, all observables we checked show qualitative agreement between numerical lattice data and theory, while the massless limit is more subtle since chiral and non-invertible symmetry of the continuum theory are explicitly broken by lattice regularization. In thermal compactification, we observe N perturbative vacua for the holonomy potential at high-T with instanton events connecting them, and a unique vacuum at low-T. At finite-N, this is a cross-over and it turns to a phase transition at large-N thermodynamic limit. In circle compactification with periodic boundary conditions, we observe a unique center-symmetric minimum at any radius. In continuum, the instantons in the thermal case carry zero modes (for even N) and indeed, in the lattice simulations, we observe that chiral condensate is dominated by instanton centers, where zero modes are localized. We present lattice results on the issue of confinement vs. screening in the theory and comment on the roles of chiral symmetry and non-invertible symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗