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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Constraints on a split superconducting transition under uniaxial strain in Sr 2 RuO 4 from scanning SQUID microscopy

More than two decades after the discovery of superconductivity in Sr 2 RuO 4 , it is still unclear whether the order parameter has a single component or two degenerate components. For any two-component scenario, application of uniaxial strain is expected to lift the degeneracy, generating two distinct phase transitions. The presence of a second (lower-temperature) transition may be observable by probes that are sensitive to changes in the London penetration depth, λ, as a function of temperature, T. Furthermore, we use scanning SQUID microscopy combined with a uniaxial strain device to test for a second transition under strain. We only observe a single transition. Within the temperature range where a second transition has been suggested by μSR measurements, we further place a tight upper bound of less than 1% on the change in the zero temperature superfluid density n s ∝ λ –2 (0) due to a second transition, suggesting that such a transition does not occur. These results constrain theories of the order parameter in Sr 2 RuO 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

In situ synchrotron x-ray studies of epitaxial SrCoO x films during ionic liquid gating

The manipulation of ions in complex oxide materials can be used to mimic brain-like plasticity through changes to the resistivity of a neuromorphic device. Advances in the design of more energy efficient devices require improved understanding of how ions migrate within a material and across its interface. We investigate the exchange of oxygen and hydrogen in a model SrCoO x epitaxial film—a material that transitions between a ferromagnetic metal and antiferromagnetic insulator depending on the oxygen concentration. Changes to the film during ionic liquid gating were measured by in situ synchrotron x-ray techniques as a function of time and gate voltage, examining the reversibility of the oxide over one complete gating cycle. We find that the out-of-plane lattice constant and oxygen vacancy concentration of SrCoO x are largely reversible although changes were observed in the ordered vacancy structure. Our results provide much needed insight into electrolyte-gated phase behavior in the transition metal oxides.

Li, Yan [Argonne National Laboratory (ANL), Argonn↗
DOE OSTI2024

Higgs-confinement transitions in QCD from symmetry protected topological phases

In gauge theories with fundamental matter there is typically no sharp way to distinguish confining and Higgs regimes, e.g. using generalized global symmetries acting on loop order parameters. It is standard lore that these two regimes are continuously connected, as has been explicitly demonstrated in certain lattice and continuum models. We point out that Higgsing and confinement sometimes lead to distinct symmetry protected topological (SPT) phases -- necessarily separated by a phase transition -- for ordinary global symmetries. We present explicit examples in 3+1 dimensions, obtained by adding elementary Higgs fields and Yukawa couplings to QCD while preserving parity P and time reversal T. In a suitable scheme, the confining phases of these theories are trivial SPTs, while their Higgs phases are characterized by non-trivial P- and T-invariant theta-angles θ f , θ g = π for flavor or gravity background gauge fields, i.e. they are topological insulators or superconductors. Finally, we consider conventional three-flavor QCD (without elementary Higgs fields) at finite U(1) B baryon-number chemical potential μ B , which preserves P and T. At very large μ B , three-flavor QCD is known to be a completely Higgsed color superconductor that also spontaneously breaks U(1) B . We argue that this high-density phase is in fact a gapless SPT, with a gravitational theta-angle θ g = π that safely co-exists with the U(1) B Nambu-Goldstone boson. We explain why this SPT motivates unexpected transitions in the QCD phase diagram, as well as anomalous surface modes at the boundary of quark-matter cores inside neutron stars.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Phase diagram of magnetic shape memory alloy Ni 50 Mn $50–x$ In $x$ , 0 < $x$ , 25 from first principles, via spin cluster expansion and phonon vibrational entropies

The metamagnetic shape memory Heusler alloy Ni 50 Mn $50–x$ In $x$ exhibits a rich phase diagram featuring competing magnetic states, coupled magnetic–structural phase transitions, and strong compositional sensitivity. Existing first-principles approaches struggletocapturetheintertwinedchemical, magnetic, andvibrationaleffectsinthesealloys, necessitating a more integrated modeling framework. We develop a spin cluster expansion (spin-CE) framework augmented by a quasi-harmonic phonon model to capture both configurational (chemical and magnetic) and vibrational contributions to the free energy of Ni 50 Mn $50–x$ In $x$ over the full compositional range 0 ≤ x ≤25. The spin-CE includes both chemical clusters and composition-dependent Ising spin interactions, with parameters fit to a first-principles density functional theory (DFT) dataset. Using this approach, we predict the complete magnetostructural phase diagram and transformation temperatures of Ni 50 Mn $50–x$ In $x$ across the composition space. We find that vibrational entropy alone is insufficient to reproduce the martensitic transformation in the magnetic shape memory alloy regime, highlighting the essential role of magnetism. Incorporating both magnetic and vibrational contributions allows us to reproduce all experimentally known phases, including the disappearance of the stable martensite phase at a critical In concentration and the Curie temperature of the austenite phase. The method also captures the transition with increasing In in martensite from antiferromagnetic to ferromagnetic order and predicts re-entrant ferromagnetism, though the latter occurs at higher In content than reported experimentally. We discuss possible sources of this discrepancy and highlight the broader applicability of the method to other magnetostructurally complex materials, where it may offer mechanistic insight and predictive design capabilities.

Cluster expansion↗
NASA NTRS2024

Martensitic Phase Transition in Complex NiTi-Based Shape Memory Alloys from First-Principles Calculations

Recent rapid progresses in physics theory and computational power have made it possible to accurately predict the phase transitions and martensitic transition temperatures (MTTs) in shape memory alloys (SMAs) from first principles. However, previously theory and calculations [1-4] were applied only to study highly ordered stoichiometric binary alloys such as NiTi, PdTi and NiHf. Here we report on our recent first-principles investigations [5,6] on Ni 0.5 Ti 0.5-x Hf x and Pd x Ni 0.5-x Ti 0.5 ternaries and off-stoichiometric NiTi, and the predicted martensitic phase transitions in these complex SMAs are in good agreement with experimental findings. In particular, the calculated MTTs for all these compositions are within 100 K compared with the corresponding measured data, and our results also reveal the origin of the striking asymmetry in MTT of the off-stoichiometric NiTi near equiatomic compositions. We will address various techniques to overcome the difficulty encountered in studying ternaries and off-stoichiometic binaries associated with disorder and/or much lowered symmetry. Our theoretical approach is expected to be a broadly applicable and predictive theory for designing complex SMAs with desirable properties. References: [1] J. B. Haskins, A. E. Thompson, and J. W. Lawson, Phys. Rev B 94 , 214110 (2016). [2] J. B. Haskins and J. W. Lawson, J. App. Phys. 121 , 205103 (2017). [3] J. B. Haskins, H. Malmir, S. J. Honrao, L. A. Sandoval, and J. W. Lawson, Acta Materialia 212 , 116872 (2017). [4] Z. Wu, J. W. Lawson, and O. Benafan, Phys. Rev. B 106 , L140102 (2022). [5] Z. Wu, H. Malmir, O. Benafan, and J. W. Lawson, Acta Materialia 261 , 119362 (2023). [6] Z. Wu, J. W. Lawson, and O. Benafan, Phys. Rev. B 108 , L140103 (2023).

Zhigang Wu↗
DOE OSTI2025

Kinetics of amorphous defect phases measured through ultrafast nanocalorimetry

Recognition of the role of extended defects on local phase transitions has led to the conceptualization of the defect phase, localized thermodynamically stable interfacial states that have since been applied in a myriad of material systems to realize significant enhancements in material properties. Here, we explore the kinetics of grain boundary confined amorphous defect phases, utilizing the high temperature and scanning rates afforded by ultrafast differential scanning calorimetry to apply targeted annealing/quenching treatments at high rates capable of capturing the kinetic behavior. Four Al-based nanocrystalline alloys, including two binary systems, Al–Ni and Al–Y, and two ternary systems, Al–Mg–Y and Al–Ni–Y, are selected to probe the materials design space (enthalpy of mixing, enthalpy of segregation, chemical complexity) for amorphous defect phase formation and stability, with correlative transmission electron microscopy applied to link phase evolution and grain stability to nanocalorimetry signatures. A series of targeted isothermal annealing heat treatments is utilized to construct a Time–Temperature-Transformation curve for the Al–Ni system, from which a critical cooling rate of 2400 °C/s was determined for the grain boundary confined disordered-to-ordered transition. Finally, a thermal profile consisting of 1000 repeated annealing sequences was created to quantify the recovery of the amorphous defect phase following sequential annealing treatments, with results indicating remarkable microstructural stability after annealing at temperatures above 90% of the melting temperature. This work contributes to a deeper understanding of grain boundary localized thermodynamics and kinetics, with potential implications for the design and optimization of advanced materials with enhanced stability and performance.

Amorphous defect phases↗
DOE OSTI2020

Structural, Spectroscopic, and Kinetic Insight into the Heating Rate Dependence of Studtite and Metastudtite Dehydration

Uranyl peroxide minerals studtite (UO 2 O 2 ·4H 2 O) and metastudtite (UO 2 O 2 ·2H 2 O) are important materials in the nuclear fuel cycle. When heated, they dehydrate and transform to amorphous uranium oxides (UO x ), yet phase stability and heating rate dependence of these transformations are poorly understood. This information is critical to proper management of fuel cycle materials. In this work, we use in situ powder X-ray diffraction (PXRD), Raman spectroscopy, and thermogravimetric analysis (TGA) to monitor the dehydration of studtite and metastudtite. Strong linear correlation between the heating rate and phase transition temperature is observed. Geometric contraction and diffusion-related kinetic models describe studtite dehydration at slow heating rates, whereas Avrami–Erofeev or reaction order models become more accurate for faster thermal treatments. A second order model describes the transition from metastudtite to UO x regardless of the heating rate. Water retention during studtite dehydration is indicated by PXRD, Raman spectroscopy, and TGA. Here, we observe mixed-phase UO x dehydration products of metastudtite with a likely formation mechanism involving conversion of some uranyl centers from hexagonal to pentagonal bipyramidal coordination units via peroxide liberation. Our observations clarify over 100 years of measurements on these materials and represent an advancement in understanding the chemical behavior of nuclear fuel cycle materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Microscale Investigation of Thermo-Fluid Transport in the Transition FIL, Region of an Evaporating Capillary Meniscus Using a Microgravity Environment

In order to enhance the fundamental understanding of thin film evaporation and thereby improve the critical design concept for two-phase heat transfer devices, microscale heat and mass transport is to be investigated for the transition film region using state-of-the-art optical diagnostic techniques. By utilizing a microgravity environment, the length scales of the transition film region can be extended sufficiently, from submicron to micron, to probe and measure the microscale transport fields which are affected by intermolecular forces. Extension of the thin film dimensions under microgravity will be achieved by using a conical evaporator made of a thin silicon substrate under which concentric and individually controlled micro-heaters are vapor-deposited to maintain either a constant surface temperature or a controlled temperature variation. Local heat transfer rates, required to maintain the desired wall temperature boundary condition, will be measured and recorded by the concentric thermoresistance heaters controlled by a Wheatstone bridge circuit, The proposed experiment employs a novel technique to maintain a constant liquid volume and liquid pressure in the capillary region of the evaporating meniscus so as to maintain quasi-stationary conditions during measurements on the transition film region. Alternating use of Fizeau interferometry via white and monochromatic light sources will measure the thin film slope and thickness variation, respectively. Molecular Fluorescence Tracking Velocimetry (MFTV), utilizing caged fluorophores of approximately 10-nm in size as seeding particles, will be used to measure the velocity profiles in the thin film region. An optical sectioning technique using confocal microscopy will allow submicron depthwise resolution for the velocity measurements within the film for thicknesses on the order of a few microns. Digital analysis of the fluorescence image-displacement PDFs, as described in the main proposal, can further enhance the depthwise resolution.

Kihm, K. D.↗
DOE OSTI2022

Quantum materials for energy-efficient neuromorphic computing: Opportunities and challenges

Neuromorphic computing approaches become increasingly important as we address future needs for efficiently processing massive amounts of data. The unique attributes of quantum materials can help address these needs by enabling new energy-efficient device concepts that implement neuromorphic ideas at the hardware level. In particular, strong correlations give rise to highly non-linear responses, such as conductive phase transitions that can be harnessed for short- and long-term plasticity. Similarly, magnetization dynamics are strongly non-linear and can be utilized for data classification. This Perspective discusses select examples of these approaches and provides an outlook on the current opportunities and challenges for assembling quantum-material-based devices for neuromorphic functionalities into larger emergent complex network systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Magnetic field induced antiferromagnetic cone structure in multiferroic BiFeO 3

Neutron diffraction measurements were performed under high magnetic fields up to 17 T in a multiferroic BiFeO 3 single crystal, in which an intermediate magnetic (IM) phase has been found between the cycloid and canted antiferromagnetic phases [S. Kawachi et al., Phys. Rev. Mater. 1, 024408 (2017)]. We clearly found that the incommensurate magnetic peaks, which split perpendicular to the magnetic field in the cycloid phase, rotate by 90 deg to align parallel to the field in the IM phase. The magnetic structure in the IM phase can be best described by an antiferromagnetic cone (AF cone) structure. The transition from the cycloid to AF cone is of first order and the direction of the magnetic wave vector and the easy plane of the cycloidal component are rotated by 90 deg without changing the cycloidal modulation period, whereas the transition from the AF cone to canted antiferromagnetic phase is gradual and the cone angle becomes smaller gradually without changing the modulation period. Interestingly, the cycloidal component as well as the cone angle in the IM phase shows a large hysteresis between the field increasing and decreasing processes. Finally, this result, combined with the magnetostriction with a large hysteresis previously reported in the IM phase, suggests a strong magnetoelastic coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Order-disorder versus displacive transitions in Jahn-Teller active layered materials

Large anharmonic vibrations often play a crucial role in dynamically stabilizing crystalline phases whose structures are unstable at low temperature. Although the average structure of such phases can be measured through diffraction experiments, their local structure remains a challenge to characterize and understand. Dynamically stabilized phases are often classified as order/disorder or displacive based on the qualitative nature of their local structure. A robust understanding of how chemistry determines this distinction in behavior, however, is lacking. This article presents a parametric study of an anharmonic vibrational model that describes the transition from a cooperative to a noncooperative Jahn-Teller distortion in layered oxides—a class of materials widely used in Li-ion and Na-ion batteries. The results illustrate how the shape of the energy landscape determines the extent to which the high-temperature phase has order/disorder vs displacive character. In this work, we find that the nature of the high-temperature phase is determined by a competition between the strength of the elastic coupling between Jahn-Teller distortions at nearby sites and the energy scale driving the Jahn-Teller distortion. A comparison of the model to energy landscapes calculated with density-functional theory suggests that the high-temperature phases of the Jahn-Teller active layered compounds LiNiO 2 , NaNiO 2 , LiMnO 2 , and NaMnO 2 exhibit order/disorder character.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamical phase transitions in the collisionless pre-thermal states of isolated quantum systems: theory and experiments

Abstract We overview the concept of dynamical phase transitions (DPTs) in isolated quantum systems quenched out of equilibrium. We focus on non-equilibrium transitions characterized by an order parameter, which features qualitatively distinct temporal behavior on the two sides of a certain dynamical critical point. DPTs are currently mostly understood as long-lived prethermal phenomena in a regime where inelastic collisions are incapable to thermalize the system. The latter enables the dynamics to substain phases that explicitly break detailed balance and therefore cannot be encompassed by traditional thermodynamics. Our presentation covers both cold atoms as well as condensed matter systems. We revisit a broad plethora of platforms exhibiting pre-thermal DPTs, which become theoretically tractable in a certain limit, such as for a large number of particles, large number of order parameter components, or large spatial dimension. The systems we explore include, among others, quantum magnets with collective interactions, ϕ 4 quantum field theories, and Fermi–Hubbard models. A section dedicated to experimental explorations of DPTs in condensed matter and AMO systems connects this large variety of theoretical models.

Physics↗
DOE OSTI2023

Emergent chirality in a polar meron to skyrmion phase transition

Polar skyrmions are predicted to emerge from the interplay of elastic, electrostatic and gradient energies, in contrast to the key role of the anti-symmetric Dzyalozhinskii-Moriya interaction in magnetic skyrmions. Here, we explore the reversible transition from a skyrmion state (topological charge of –1) to a two-dimensional, tetratic lattice of merons (with topological charge of –1/2) upon varying the temperature and elastic boundary conditions in [(PbTiO 3 ) 16 /(SrTiO 3 ) 16 ] 8 membranes. This topological phase transition is accompanied by a change in chirality, from zero-net chirality (in meronic phase) to net-handedness (in skyrmionic phase). We show how scanning electron diffraction provides a robust measure of the local polarization simultaneously with the strain state at sub-nm resolution, while also directly mapping the chirality of each skyrmion. Using this, we demonstrate strain as a crucial order parameter to drive isotropic-to-anisotropic structural transitions of chiral polar skyrmions to non-chiral merons, validated with X-ray reciprocal space mapping and phase-field simulations.

42 ENGINEERING↗
DOE OSTI2021

High-Field One-Dimensional and Two-Dimensional 27Al Magic-Angle Spinning Nuclear Magnetic Resonance Study of ?-, d-, and ?-Al2O3 Dominated Aluminum Oxides: Toward Understanding the Al Sites in ?-Al2O3

Herein, a detailed analysis was carried out using high-field (19.9 T) 27Al magic-angle spinning (MAS) nuclear magnetic resonance (NMR) on three specially prepared aluminum oxide samples where the ?-, d-, and ?-Al2O3 phases are dominantly expressed through careful control of the synthesis conditions. Specifically, two-dimensional (2D) multiquantum (MQ) MAS 27Al was used to obtain high spectral resolution, which provided a guide for analyzing quantitative 1D 27Al NMR spectra. Six aluminum sites were resolved in the 2D MQ MAS NMR spectra, and seven aluminum sites were required to fit the 1D spectra. A set of octahedral and tetrahedral peaks with well-defined quadrupolar line shapes was observed in the ?-phase dominant sample and was unambiguously assigned to the ?-Al2O3 phase. The distinct line shapes related to the ?-Al2O3 phase provided an opportunity for effectively deconvoluting the more complex spectrum obtained from the d-Al2O3 dominant sample, allowing the peaks/quadrupolar parameters related to the d-Al2O3 phase to be extracted. The results show that the d-Al2O3 phase contains three distinct AlO sites and three distinct AlT sites. This detailed Al site structural information offers a powerful way of analyzing the most complex ?-Al2O3 spectrum. It is found that the ?-Al2O3 phase consists of Al sites with local structures similar to those found in the d-Al2O3 and ?-Al2O3 phases albeit with less ordering. Spin–lattice relaxation time measurement further confirms the disordering of the lattice. Collectively, this study uniquely assigns 27Al features in transition aluminas, offering a simplified method to quantify complex mixtures of aluminum sites in transition alumina samples.

Xu, Suochang↗
DOE OSTI2024

Interlayer Coupling Controlled Ordering and Phases in Polar Vortex Superlattices

The recent discovery of polar topological structures has opened the door for exciting physics and emergent properties. There is, however, little methodology to engineer stability and ordering in these systems, properties of interest for engineering emergent functionalities. Notably, when the surface area is extended to arbitrary thicknesses, the topological polar texture becomes unstable. Here we show that this instability of the phase is due to electrical coupling between successive layers. We demonstrate that this electrical coupling is indicative of an effective screening length in the dielectric, similar to the conductor–ferroelectric interface. Controlling the electrostatics of the superlattice interfaces, the system can be tuned between a pure topological vortex state and a mixed classical-topological phase. This coupling also enables engineering coherency among the vortices, not only tuning the bulk phase diagram but also enabling the emergence of a 3D lattice of polar textures.

3D ordering↗
DOE OSTI2022

Extraordinary anisotropic magnetoresistance in CaMnO 3 /CaIrO 3 heterostructures

The realization of four-fold anisotropic magnetoresistance (AMR) in novel 3d-5d heterostructures has boosted major efforts in antiferromagnetic spintronics. However, despite the potential of incorporating strong spin-orbit coupling, only small AMR signals have been detected thus far, prompting a search for new mechanisms to enhance the signal. In this study on CaMnO 3 /CaIrO 3 heterostructures, we report a unique dual-four-fold symmetric 70% AMR; a signal two orders of magnitude larger than previously observed in similar systems. We find that one order is enhanced by tuning a large biaxial anisotropy through octahedral tilts of similar sense in the constituent layers, while the second order is triggered by a spin-flop transition in a nearly Mott-type phase. Dynamics between these two phenomena as evidenced by the step-like AMR and a superimposed biaxial-anisotropy-induced AMR capture a subtle interplay of pseudospin coupling with the lattice and external magnetic field. Furthermore, our study shows that a combination of charge-transfer, interlayer coupling, and a spin-flop transition can yield a giant AMR relevant for sensing and antiferromagnetic memory applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Ultrafast X-Ray Scattering Reveals Composite Amplitude Collective Mode in the Weyl Charge Density Wave Material ( TaSe 4 ) 2 I

Here we report ultrafast x-ray scattering experiments of the quasi-1D charge density wave (CDW) material (TaSe 4 ) 2⁢ I following ultrafast infrared photoexcitation. From the time-dependent diffraction signal at the CDW sidebands we identify a 0.11 THz amplitude mode derived primarily from a transverse acoustic mode of the high-symmetry structure. From our measurements we determine that this mode interacts with the valence charge indirectly through another collective mode, and that the CDW system in (TaSe 4 ) 2 ⁢I has a composite nature supporting multiple dynamically active structural degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Magnetic properties of the quasi-one-dimensional S = 1 spin chain antiferromagnet BaNi Te 2 O 7

We report a quasi-one-dimensional S=1 spin chain compound BaNiTe 2 O 7 . This magnetic system has been investigated by magnetic susceptibility, specific heat, and neutron powder diffraction. These results indicate that BaNiTe 2 O 7 develops a short-range magnetic correlation around T ~ 22K. With further cooling, an antiferromagnetic phase transition is observed at T N ~ 5.4K. Neutron powder diffraction revealed antiferromagnetic noncollinear order with a commensurate propagation vector k = (1/2,1,0). The refined magnetic moment size of Ni 2+ at 1.5 K is 1.84 μB , and its noncollinear spin texture is confirmed by first-principles calculations. In conclusion, inelastic neutron-scattering results and density functional theory calculations confirmed the quasi-one-dimensional nature of the spin systems.

1-dimensional spin chains↗