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DOE OSTI2025

Active tungsten expulsion in ELM-absent H-mode plasmas via on-demand ELM triggering with lithium granule injection

Lithium granules gravitationally injected into the upper X-point region demonstrated on-demand edge-localized modes (ELM) triggering in otherwise ELM-suppressed H-mode plasmas on the Experimental Advanced Superconducting Tokamak. Sub-mm lithium granules dropped into enhanced D-alpha H-mode plasmas achieved a high triggering efficiency, while enabling ELM frequencies from several to hundreds of hertz. Core radiation from heavy impurities, dominated by W, was reduced by up to 60%, and the normalized energy confinement increased by up to 30%. At low injection frequencies, ELMs of substantially reduced size compared to spontaneous type-I ELMs were observed. At high injection frequencies, a transition to a mixed ELM phase occurred, characterized by intermittent larger ELMs and suppression of the quasi-coherent mode, achieving the most significant W reduction and energy confinement improvement. These results highlight a promising pathway for active W control via controlled, small ELMs in long-pulse, high-performance scenarios.

EDA H-mode↗

DOE OSTI2021

Nature of the ferromagnetic-antiferromagnetic transition in Y 1- x La x TiO 3

In this work, we explore the magnetically ordered ground state of the isovalently substituted Mott insulator Y 1- x La x TiO 3 for x≤ 0.3 via single-crystal growth, magnetometry, neutron diffraction, x-ray magnetic circular dichroism, muon spin rotation, and small-angle neutron scattering (SANS). We find that the decrease in the magnetic transition temperature on approaching the ferromagnetic-antiferromagnetic phase boundary at the La concentration xc ≈ 0.3 is accompanied by a strong suppression of both bulk and local ordered magnetic moments, along with a volume wise separation into magnetically ordered and paramagnetic regions. The thermal phase transition does not show conventional second-order behavior since neither a clear signature of dynamic critical behavior nor a power-law divergence of the magnetic correlation length is found for the studied substitution range; this finding becomes increasingly obvious with increasing La substitution. We find no evidence for a spin-glass phase. Finally, from SANS and magnetometry measurements, we discern a crossover from easy-axis to easy-plane magnetocrystalline anisotropy with increasing La substitution. These results indicate complex changes in magnetic structure upon approaching the phase boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Enhancement of superconductivity at a quantum critical point in (Ca x Sr 1- x ) 3 Rh 4 Sn 13

We report microscopic studies by muon spin spectroscopy of the superconducting properties as a function of chemical and hydrostatic pressure in the cubic ternary intermetallic (Ca x Sr 1-x ) 3 Rh 4 Sn 13 compounds. We find evidence of a quantum critical point at a critical pressure pc in the superconducting phase, where the superfluid density increases by a factor of two and the superconducting pairing strength displays a pronounced maximum. The enhancement of superconductivity is related to the structural phase transition at p c , which is accompanied by profound changes of the Fermi surface associated to the suppression of a charge density wave (CDW). The quantum critical point separates a superconducting phase coexisting with CDW from a pure superconducting phase, while in both phases superconductivity has a strong-coupling phonon-mediated BCS-like s-wave character. Together with the related isoelectronic compound (Ca x Sr 1-x ) 3 Ir 4 Sn 13 , this system shows that conventional BCS superconductors in the presence of competing orders may display behaviour and characteristics of unconventional superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Formation of short-range magnetic order and avoided ferromagnetic quantum criticality in pressurized LaCrGe 3

LaCrGe 3 has attracted attention as a paradigm example of the avoidance of ferromagnetic (FM) quantum criticality in an itinerant magnet. In this work, we combined thermodynamic (specific heat and thermal expansion), transport, x-ray, and neutron scattering as well as μSR measurements to obtain insights on the temperature-pressure phase diagram of LaCrGe 3 . Consistent with previous studies of the phase diagram by transport measurements, our thermodynamic data shows clearly that the FM transition at T FM changes its character from second order to first order when it is suppressed to low temperatures by pressure. In addition, previous studies demonstrated that for high pressures a new phase occurs below T 2 , which was proposed to be a long-wavelength antiferromagnetic state (AFM q ). In this paper, we provide evidence from our thermodynamic data that this phase transition is preceded by yet another phase transition at T 1 >T 2 . Our μSR data indicate that full magnetic volume fraction is only established below T 2 , but that this magnetism is characterized by a short correlation length. Within the experimental resolution, our neutron-scattering data is not able to identify any magnetic Bragg peaks. Overall, the microscopic magnetic data is therefore consistent with the formation of FM clusters in the proximity of the avoided FM quantum critical point in LaCrGe 3 . This conclusion is at odds with the previous proposal of AFM q order and raises questions on the role of disorder in this stochiometric compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Pressure Induced Topological Quantum Phase Transition in Weyl Semimetal T d -MoTe 2

In this paper, we report the temperature and pressure (p max ≃1.5 GPa) evolution of the crystal structure of the Weyl semimetal T d -MoTe 2 by combination of neutron diffraction and the X-ray total scattering experiments. We find that the fundamental non-centrosymmetric structure T d is fully suppressed and transforms into a centrosymmertic 1T' structure at a critical pressure of p cr ~ 1.2–1.4 GPa. This is strong evidence for a pressure induced quantum phase transition (QPT) between topological to a trivial electronic state. Although the topological QPT has strong effect on magnetoresistance, it is interesting that the superconducting (SC) critical temperature T c , the superfluid density, and the SC gap all change smoothly and continuously across p cr and no sudden effects are seen concomitantly with the suppression of the T d structure. This implies that the T c , and thus the SC pairing strength, is unaffected by the topological QPT. However, the QPT requires the change in the SC gap symmetry from non-trivial s +- to a trivial s ++ state, which we discuss in this work. Our systematic characterizations of the structure and SC properties associated with the topological QPT provide deep insight into the pressure induced phase diagram in this topological quantum material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Thickness-dependent phase transition kinetics in lithium-intercalated MoS 2

The phase transitions of two-dimensional (2D) materials are key to the operation of many devices with applications including energy storage and low power electronics. Nanoscale confinement in the form of reduced thickness can modulate the phase transitions of 2D materials both in their thermodynamics and kinetics. Here, using in situ Raman spectroscopy we demonstrate that reducing the thickness of MoS 2 below five layers slows the kinetics of the phase transition from 2H- to 1T'-MoS 2 induced by the electrochemical intercalation of lithium. In this study, we observe that the growth rate of 1T' domains is suppressed in thin MoS 2 supported by SiO 2 , and attribute this growth suppression to increased interfacial effects as the thickness is reduced below 5 nm. In this study, the suppressed kinetics can be reversed by placing MoS 2 on a 2D hexagonal boron nitride ( h BN) support, which readily facilitates the release of strain induced by the phase transition. Additionally, we show that the irreversible conversion of intercalated 1T'-MoS 2 into Li2S and Mo is also thickness-dependent and the stability of 1T'-MoS 2 is significantly increased below five layers, requiring a much higher applied electrochemical potential to break down 1T'-MoS 2 into Li 2 S and Mo nanoclusters.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Effects of carbon substitution on magnetic properties and magnetocaloric effects in Mn 65-x Ga 17 C 18+x compounds

This study involved the tuning of the magnetic, magnetocaloric, and room-temperature structural properties of Mn 65-x Ga 17 C 18+x (0 ≤ x ≤ 4) compounds prepared using a high-energy ball milling (HEBM) technique. This study indicates that the crystal structure of all the compounds can be described as an anti-perovskite cubic structure with the Pm-3m space group and the crystal cell volume decreases with increasing carbon concentration. The system shows a first-order structural phase transition at a temperature T=T M between two cubic phases having different magnetic structures. The phases are characterized by antiferromagnetic (AFM) and ferromagnetic (FM) -like behavior at low (T < T M ) and high (T M > T) temperature regions, respectively. A suppression of the AFM phase was observed with increasing C concentration. The temperature-induced first-order transitions (FOTs) were found to possess a small thermal hysteresis in the magnetization (~2-3 K) in an applied magnetic field of H = 50 kOe. Magnetic entropy changes estimated from isothermal magnetization curves indicate that the largest value of the magnetic entropy change of |ΔS M | = 2.1 J kg -1 K -1 for x = 4 with ΔH = 50 kOe, with a relative cooling power (RCP) of ~190 J kg -1 . Furthermore, high-energy ball milling (HEBM), a scalable technique, has been demonstrated as a viable method to synthesize magnetocaloric materials with substantial RCP values.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Structured interactions drive abrupt transitions in the spatial organization of microbial communities

Bacteria possess diverse mechanisms to regulate their motility in response to environmental and physiological signals, enabling them to navigate complex habitats and adapt their behavior. Some of these mechanisms are species specific and enable cells to modulate their movement based on the ecological identity of neighboring species. Here, we introduce a model in which bacteria interact via local signals that either enhance or suppress the motility of neighboring cells depending on species type. Through large-scale simulations and a coarse-grained stochastic model, we demonstrate the emergence of a sharp transition driven by nucleation processes: increasing the density of motility-suppressing interactions drives the system from a fully mixed, motile phase to a state characterized by large, stationary bacterial clusters. Remarkably, in systems with a large number of interacting species, this transition can be triggered solely by altering the structure of the motility-regulation interaction matrix while maintaining species and interaction densities constant. In particular, we find that heterogeneous and modular interactions promote the transition more readily than homogeneous random ones. These findings add a dimension to the theory of motility-induced phase separation and contribute to the ongoing effort to understand microbial interactions, suggesting that structured, nonrandom ones may be key to reproducing commonly observed spatial patterns in microbial communities.

bacterial communities↗

DOE OSTI2020

Electronic and Magnetic Anisotropies in FeSe Family of Iron-Based Superconductors

Most parent compounds of iron-based superconductors (FeSCs) exhibit a tetragonal-to-orthorhombic lattice distortion below T s associated with an electronic nematic phase that breaks the four-fold (C 4 ) rotational symmetry of the underlying lattice, and then forms collinear antiferromagnetic (AF) order below T N (T N ≤ T s ). Optimal superconductivity emerges upon suppression of the nematic and AF phases. FeSe, which also exhibits a nematic phase transition below T s but becomes superconducting in the nematic phase without AF order, provides a unique platform to study the interplay amongst the nematic phase and superconductivity. In this review, we focus on the experiments done on uniaxial pressure detwinned single crystals of FeSe compared to other FeSCs and highlight the importance of understanding the electronic and magnetic anisotropy in elucidating the nature of unconventional superconductivity.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Sensitivity of pore collapse heating to the melting temperature and shear viscosity of HMX

A multiscale modeling strategy is used to quantify factors governing the temperature rise in hot spots formed by pore collapse from supported and unsupported shock waves in the high explosive HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine). Two physical aspects are examined in detail, namely the melting temperature and liquid shear viscosity. All-atom molecular dynamics simulations of phase coexistence are used to predict the pressure-dependent melting temperature up to 5 GPa. Equilibrium simulations and the Green–Kubo formalism are used to obtain the temperature- and pressure-dependent liquid shear viscosity. Starting from a simplified continuum-based grain-scale model of HMX, in this study we systematically increase the complexity of treatments for the solid–liquid phase transition and liquid shear viscosity in simulations of pore collapse. Using a realistic pressure-dependent melting temperature completely suppresses melting for supported shocks, which is otherwise predicted when treating it as a constant determined at atmospheric pressure. Alternatively, melt pools form around collapsed pores when the pressure (and melting temperature) are reduced during the release stage of unsupported shocks. Capturing the pressure dependence of the shear viscosity increases the peak temperature of melt pools by hundreds of Kelvin through viscous work. The complicated interplay of the solid-phase plastic work, solid–liquid phase transition, and liquid-phase viscous work identified here motivate taking a systematic approach to building increasingly complex grain-scale models.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Tunable superconductivity coexisting with the anomalous Hall effect in a transition metal dichalcogenide

Transition metal dichalcogenides display a high technological potential due to their wide range of electronic ground states. Here, we unveil that by tuning hydrostatic pressure P, a cascade of electronic phase transitions can be induced in the few-layer transition metal dichalcogenide 1 T ’-WS 2 . As P increases, we observe the suppression of superconductivity with the concomitant emergence of an anomalous Hall effect (AHE) at P ≈ 1.15 GPa. Above 1.6 GPa, we uncover a reentrant superconducting state emerging from a state still exhibiting AHE. This superconducting state competes with the AHE state and shows a marked increase in superconducting anisotropy with respect to the ambient pressure phase, suggesting a distinct pairing symmetry. We demonstrate that 1 T ’-WS 2 concomitantly transitions into a strong topological phase with different band orbital characters and Fermi surfaces contributing to the superconductivity. These findings position 1T’-WS 2 as a tunable superconductor, wherein superconductivity, AHE, and band features can be tuned reversibly.

Superconducting properties and materials↗

DOE OSTI2024

Extraordinary phase transition revealed in a van der Waals antiferromagnet

While the surface-bulk correspondence has been ubiquitously shown in topological phases, the relationship between surface and bulk in Landau-like phases is much less explored. Theoretical investigations since 1970s for semi-infinite systems have predicted the possibility of the surface order emerging at a higher temperature than the bulk, clearly illustrating a counterintuitive situation and greatly enriching phase transitions. But experimental realizations of this prediction remain missing. Here, we demonstrate the higher-temperature surface and lower-temperature bulk phase transitions in CrSBr, a van der Waals (vdW) layered antiferromagnet. We leverage the surface sensitivity of electric dipole second harmonic generation (SHG) to resolve surface magnetism, the bulk nature of electric quadrupole SHG to probe bulk spin correlations, and their interference to capture the two magnetic domain states. Our density functional theory calculations show the suppression of ferromagnetic-antiferromagnetic competition at the surface is responsible for this enhanced surface magnetism. Our results not only show counterintuitive, richer phase transitions in vdW magnets, but also provide viable ways to enhance magnetism in their 2D form.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Compositional effect on pressure-induced polymorphism in high-entropy alloys

Recently, pressure-induced polymorphic phase transitions were discovered in several fragmented high-entropy alloys (HEAs), offering a valuable opportunity to deepen our understanding of these materials. However, the chemical and physical factors that govern these transitions are still unclear. Here, in this work, we combined in situ high-pressure synchrotron X-ray diffraction, X-ray emission spectroscopy (XES), and high-resolution transmission electron microscopy (HRTEM) to systematically study the evolution of the atomic and electronic structures in the Cantor alloy and its face-centered-cubic ( fcc ) subset alloys (CoCrFeMnNi, CoCrFeNi, CoCrMnNi, CoFeMnNi, CoCrNi, CoFeNi, CoMnNi, CrFeNi, and FeMnNi). Surprisingly, diverse behavior was observed among these closely related alloys during compression and decompression, which includes irreversible, reversible fcc to hexagonal close-packed (hcp) phase transitions, or even no detectable phase transitions up to ∼40 GPa. HRTEM measurements confirmed that the fcc and hcp phases abided by the classic Shoji-Nishiyama orientation relationship during the transitions. XES data indicated that high-pressure suppresses the local magnetic moments in all the studied alloys, suggesting that magnetic states do not significantly influence the polymorphic transitions. By comparing the effects of the atomic size difference, entropy, valence electron concentration, and stacking fault energy across all the compositions studied, only the stacking fault energy shows a strong correlation with the phase transitions, indicating it plays a key role in inducing polymorphism in HEAs.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Structural Stabilization of P2-type Sodium Iron Manganese Oxides by Electrochemically Inactive Mg Substitution: Insights of Redox Behavior and Voltage Decay

Layered P2-type Na 0.8 Mn 0.5 Fe 0.5 O 2 cathode material is a promising candidate for next-generation sodium-ion batteries due to the economical and environmentally benign characteristics of Mn and Fe. The poor cycling stability of the material, however, is still a problem that must be solved. To address the problem, here, electrochemically inactive Mg 2+ was introduced into the structure by substituting some of the Fe ions. It was shown that Mg substitution led to a smoother voltage profile with improved cycling performance and rate capability. These observations were attributed to the suppressed structural changes during electrochemical processes. Detailed redox mechanisms, associated local structural changes, and phase transitions were investigated by X-ray absorption spectroscopy and X-ray diffraction. From the detailed analysis of electrochemical behaviors, it was also identified how the redox reactions and structural disordering occurred in the high-and low-voltage regions and how Mg substitution stabilized the structure.

25 ENERGY STORAGE↗

DOE OSTI2025

A formal Fe III/V redox couple in an intercalation electrode

Iron redox cycling between low-valent oxidation states of Fe II and Fe III drives crucial processes in nature. The Fe II/III redox couple charge compensates the cycling of lithium iron phosphate, a positive electrode (cathode) for lithium-ion batteries. High-valent iron redox couples, involving formal oxidation higher than Fe III , could deliver higher electrochemical potentials and energy densities. However, because of the instability of high-valent Fe electrodes, they have proven difficult to probe and exploit in intercalation systems. Here, in this study, we report and characterize a formal Fe III/V redox couple by revisiting the charge compensation mechanism of (de)lithiation in Li 4 FeSbO 6 . Valence-sensitive experimental and computational core-level spectroscopy reveal a direct transition from Fe III (3d 5 ) to a negative-charge-transfer FeV (3d 5 L 2 ) ground state on delithiation, without forming Fe IV , or oxygen dimers. We identify that the cation ordering in Li 4 FeSbO 6 drives a templated phase transition to stabilize the unique Fe V species and demonstrate that disrupting cation ordering suppresses the Fe III/V redox couple. Exhibiting resistance to calendar aging, high operating potential and low voltage hysteresis, the Fe III/V redox couple in Li 4 FeSbO 6 provides a framework for developing sustainable, Fe-based intercalation cathodes for high-voltage applications.

Ramachandran, Hari [Stanford Univ., CA (United Sta↗

DOE OSTI2024

Cooling Mixed A-Site Halide Perovskites: Impact of Temperature on Optical and Structural Properties

The widespread utilization of perovskite-based photovoltaics requires probing both the structural and optical properties under extreme operating conditions to gain a holistic understanding of the material behavior under stressors. Here, in this study, we investigate the temperature-dependent behavior of mixed A-site cation lead triiodide perovskite thin films (85% methylammonium and 15% formamidinium) in the range from 300 to 20 K. Through a combination of optical and structural techniques, we find that the tetragonal-to-orthorhombic phase transition occurs at similar to 110 K for this perovskite composition, as indicated by the change in the diffraction pattern. With decreasing temperature, the quantum yield increases with a concurrent elongation of the carrier lifetimes, indicating suppression of nonradiative recombination pathways. Interestingly, in contrast to single A-site cation perovskites, an additional optical transition appears in the absorption spectrum when the phase transition is approached, which is also reflected in the emission spectrum. We propose that the splitting of the optical absorption and emission is due to local segregation of the mixed cation perovskite during the phase transition.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Influence of hydrostatic pressure on hidden order, the Kondo lattice, and magnetism in URu 2 Si 2-x P x

Within the chemical substitution series URu 2 Si 2-x P x , there is an evolution in the ground-state behavior from hidden ordered (HO) for x ≲ 0.03, to Kondo lattice behavior with no ordering (NO) for 0.03 ≲ x ≲ 0.26, to antiferromagnetism (AFM-2) for 0.26 ≲ x ≲ 0.5 [A. Gallagher et al., Nat. Commun. 7, 10712 (2016); A. Gallagher et al., J. Phys.: Condens. Matter 29, 024004 (2016)]. To better understand what factors control this behavior, temperature-dependent electrical resistivity measurements are performed for this series under applied pressures P up to 20.5 kbar. Specimens in the HO x region show similarities to the parent compound, where HO transforms into antiferromagnetism (AFM-1) at a critical pressure (P c ). P c decreases with increasing x and collapses towards P = 0 near x ≈ 0.03, suggesting that AFM-1 occurs at ambient pressure for this concentration. No pressure-induced phase transitions are observed in the NO x region and the AFM-2 state is only weakly suppressed by P. Measurements further reveal that AFM-1 and AFM-2 are distinct from each other. Calculations of the wave functions using the tight-binding Hartree-Fock approximation are performed and show (i) that the radial probability distributions for the phosphorus ions are more tightly bound than those for the silicon and (ii) that the energy difference between the orbitals decreases with increasing x. The cumulative effect of these two factors is that Si → P substitution decreases the hybridization strength, which correlates with the weakening of HO. At large x, additional effects such as electrical charge tuning also play an important role in determining the ground-state

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Quantum phase transition from superconducting to insulating-like state in a pressurized cuprate superconductor

Copper oxide superconductors continue to fascinate the communities of condensed matter physics and material sciences because they host the highest ambient-pressure superconducting transition temperature and unconventional electronic behaviour that are not fully explained. Searching for universal links between the superconducting state and its normal metallic state is believed to be an effective approach to elucidate the underlying mechanism of superconductivity. One of the common expectations for copper oxide superconductors is that a metallic phase will appear after the superconductivity is entirely suppressed by chemical doping or the application of a magnetic field9. Here we report the first observation of a quantum phase transition from a superconducting state to an insulating-like state as a function of pressure in Bi 2 Sr 2 CaCu 2 O 8+δ (Bi2212) superconductors with two CuO 2 planes in a unit cell for doping below, at and above a level that achieves the highest transition temperature. We also find the same phenomenon in related compounds with a single CuO 2 plane as well as three CuO 2 planes in a unit cell. This apparently universal phenomenon poses a challenge for achieving a unified understanding of the mechanism of high-temperature superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗