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DOE OSTI2025

Undercooling minimization in ultrasound coupled DTA measurements of molten salts

Molten salts are ionic liquids that are used for the electrolytic pyroprocessing of metals and as heat transfer fluids in very high temperature processes. Recently, halide-based molten salt reactors (MSR) have gained momentum for high density and environmentally responsible electricity generation. The function of these reactors and their fuel cycle depend on a knowledge of the halide salt’s thermodynamic properties [1]. Therefore, high accuracy phase equilibria of MSR relevant base halide and actinide containing salts are needed. Modern thermal analysis of the phase transitions of halide salts is usually done during heating at relatively high scan rates with commercial devices. Normally such measurements are adequate for pure or pseudo-binary salts. However, as the number of components in the mixture increases, accurately resolving the liquidus becomes increasingly difficult. Reversing the scanning mode greatly increases the sensitivity of phase transition measurements but can decrease accuracy due to undercooling [2] — a common occurrence in molten halide systems [3]. This work presents the development of a differential thermal analysis (DTA) cell intended for use in radiological gloveboxes. Non-contact ultrasonic agitation of the halide salt is implemented to limit kinetic limitations on crystallization during cooling to minimize undercooling [4]. Measurements on halide salts are also presented to elucidate the effect of non-contact mixing on undercooling. Reference [1] S. Boyd and C. Taylor, “3 - Chemical fundamentals and applications of molten salts,” in Molten Salt Reactors and Thorium Energy, T. J. Dolan, Ed., Woodhead Publishing, 2017, pp. 29–91. doi: 10.1016/B978-0-08-101126-3.00003-8. [2] K. Nitsch, A. Cihlár, and M. Rodová, “Molten state and supercooling of lead halides,” J. Cryst. Growth, vol. 264, no. 1, pp. 492–498, Mar. 2004, doi: 10.1016/j.jcrysgro.2004.01.011. [3] L. Rycerz, “Practical remarks concerning phase diagrams determination on the basis of differential scanning calorimetry measurements,” J. Therm. Anal. Calorim., vol. 113, no. 1, pp. 231–238, Jul. 2013, doi: 10.1007/s10973-013-3097-0. [4] Md. H. Zahir, S. A. Mohamed, R. Saidur, and F. A. Al-Sulaiman, “Supercooling of phase-change materials and the techniques used to mitigate the phenomenon,” Appl. Energy, vol. 240, pp. 793–817, Apr. 2019, doi: 10.1016/j.apenergy.2019.02.045.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Electronic properties of the bulk and surface states of Fe 1+y Te 1-x Se x

The idea of employing non-Abelian statistics for error-free quantum computing ignited interest in reports of topological surface superconductivity and Majorana zero modes (MZMs) in FeTe 0.55 Se 0.45 . However, the topological features and superconducting properties are not observed uniformly across the sample surface. The understanding and practical control of these electronic inhomogeneities present a prominent challenge for potential applications. Here, we combine neutron scattering, scanning angle-resolved photoemission spectroscopy, and microprobe composition and resistivity measurements to characterize the electronic state of Fe 1+y Te 1-x Se x . Furthermore, we establish a phase diagram in which the superconductivity is observed only at sufficiently low Fe concentration, in association with distinct antiferromagnetic correlations, whereas the coexisting topological surface state occurs only at sufficiently high Te concentration. We find that FeTe 0.55 Se 0.45 is located very close to both phase boundaries, which explains the inhomogeneity of superconducting and topological states. Our results demonstrate the compositional control required for use of topological MZMs in practical applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Effect of Fermi surface topology change on the Kagome superconductor CeRu 2 under pressure

The cubic Laves phase compound CeRu 2 with a Kagome substructure of Ru has been investigated to understand myriad fascinating phenomena resulting from competition among its various physical and geometric features. Such phenomena include flat bands, van Hove singularities, Dirac cones, reentrant superconductivity, magnetism, the Fulde–Ferrell–Larkin–Ovchinnikov state, valence fluctuations, time-irreversible anisotropic s-state superconductivity, etc. Extensive studies have thus been carried out since 1958 when the highly unusual coexistence of superconductivity and ferromagnetism was proposed for the mixed compounds (Ce,Gd)Ru 2 . Activity has accelerated in recent years due to increasing interest in topological states in superconductors. However, there has been little investigation of the mutual influence of these fascinating states. Therefore, we systematically investigated the superconductivity and possible Fermi surface topological change in CeRu 2 via magnetic, resistivity, and structural measurements under pressure up to ~168 GPa. An unusual phase diagram that suggests an intriguing interplay between the compound’s superconducting order and Fermi surface topological order has been constructed. A resurgence in its superconducting transition temperature was observed above 28 GPa. Our experiments have identified a structural transition above 76 GPa and a few tantalizing phase transitions driven by high pressure. Our high-pressure results further suggest that superconductivity and Fermi surface topology in CeRu 2 are strongly intertwined.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Pressure-induced shift of effective Ce valence, Fermi energy and phase boundaries in CeOs 4 Sb 12

Abstract CeOs 4 Sb 12 , a member of the skutterudite family, has an unusual semimetallic low-temperature L -phase that inhabits a wedge-like area of the field H —temperature T phase diagram. We have conducted measurements of electrical transport and megahertz conductivity on CeOs 4 Sb 12 single crystals under pressures of up to 3 GPa and in high magnetic fields of up to 41 T to investigate the influence of pressure on the different H – T phase boundaries. While the high-temperature valence transition between the metallic H -phase and the L -phase is shifted to higher T by pressures of the order of 1 GPa, we observed only a marginal suppression of the S -phase that is found below 1 K for pressures of up to 1.91 GPa. High-field quantum oscillations have been observed for pressures up to 3.0 GPa and the Fermi surface of the high-field side of the H -phase is found to show a surprising decrease in size with increasing pressure, implying a change in electronic structure rather than a mere contraction of lattice parameters. We evaluate the field-dependence of the effective masses for different pressures and also reflect on the sample dependence of some of the properties of CeOs 4 Sb 12 which appears to be limited to the low-field region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

New Constraints on the Melting Temperature and Phase Stability of Shocked Iron up to 270 GPa Probed by Ultrafast X-Ray Absorption Spectroscopy

Studying the properties and phase diagram of iron at high-pressure and high-temperature conditions has relevant implications for Earth’s inner structure and dynamics and the temperature of the inner core boundary (ICB) at 330 GPa. Also, a hexagonal-closed packed to body-centered cubic (bcc) phase transition has been predicted by many theoretical works but observed only in a few experiments. The recent coupling of high-power laser with advanced x-ray sources from synchrotrons allows for novel approaches to address these issues. Here, we present a study on shock compressed iron up to 270 GPa and 5800 K probed by single-pulse (100 ps FWHM) x-ray absorption spectroscopy (XAS). Based on the analysis of the XAS spectra, we provide structural identification and bulk temperature measurements along the Hugoniot up to the melting. These results rule out the predicted transition to a high-temperature bcc phase and allow one to discriminate among existing equations of state models and melting curves. In particular, we report the first bulk temperature measurement in shock compressed iron on the melting plateau at 240(20) GPa and 5345(600) K. The melting curve resulting from our work extrapolates to a temperature of 6202(514) K at 330 GPa and represents a refined upper bound for the ICB temperature. Published by the American Physical Society 2024

Balugani, S.↗

DOE OSTI2024

Equilipy

There is high demand for high-throughput calculations of phase equilibria based on the CALPHAD method (CALculation of PHAse Diagram). High-throughput calculations are possible through HPC, currently by a commercial program called Thermo-Calc. However, the number of nodes/processors are limited to the number of purchased license (16 processors per license). This program provides a toolkit for high-throughput calculations of phase equilibria by the CALPHAD method. The program is prepared for Python environment, so that it can be easily installed and used together with other open-source programs. The program can be run in supercomputer.

Kwon, Sunyong [Oak Ridge National Laboratory (ORNL↗

DOE OSTI2022

Manipulating high-temperature superconductivity by oxygen doping in Bi2Sr2CaCu2O8+δ thin flakes

Abstract Harnessing the fascinating properties of correlated oxides requires precise control of their carrier density. Compared to other methods, oxygen doping provides an effective and more direct way to tune the electronic properties of correlated oxides. Although several approaches, such as thermal annealing and oxygen migration, have been introduced to change the oxygen content, a continuous and reversible solution that can be integrated with modern electronic technology is much in demand. Here, we report a novel ionic field-effect transistor using solid Gd-doped CeO2 as the gate dielectric, which shows a remarkable carrier-density-tuning ability via electric-field-controlled oxygen concentration at room temperature. In Bi2Sr2CaCu2O8+δ (Bi-2212) thin flakes, we achieve a reversible superconductor–insulator transition by driving oxygen ions in and out of the samples with electric fields, and map out the phase diagram all the way from the insulating regime to the over-doped superconducting regime by continuously changing the oxygen doping level. Scaling analysis indicates that the reversible superconductor–insulator transition for the Bi-2212 thin flakes follows the theoretical description of a two-dimensional quantum phase transition. Our work provides a route for realizing electric-field control of phase transition in correlated oxides. Moreover, the configuration of this type of transistor makes heterostructure/interface engineering possible, thus having the potential to serve as the next-generation all-solid-state field-effect transistor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Superconducting properties of MoTe 2 from ab initio anisotropic Migdal-Eliashberg theory

Molybdenum ditelluride (MoTe 2 ) is attracting considerable interest since it is the archetypal type-II Weyl semimetal and a candidate for topological superconductivity. In this work, we investigate the superconducting phase diagram of two MoTe 2 polymorphs using the ab initio anisotropic Migdal-Eliashberg theory, and we show that the superconducting dome originates from the synergistic contribution of the density of states at the Fermi level and the transverse acoustic Te modes in the 1$\textit{T}’$ phase. We find that the electron and hole pockets carry trivial $\textit{s}$-wave order parameters of slightly different magnitude, reminiscent of a two-gap structure as suggested by recent experiments. We suggest that a possible route for enhancing the superconducting critical temperature, and realizing $s_{+ –}$ pairing, in the $T_d$ phase is to exploit its nontrivial band topology via electron doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Dimerization and spin decoupling in a two-leg Heisenberg ladder with frustrated trimer rungs

We study the antiferromagnetic spin-half Heisenberg ladder in the presence of an additional frustrating rung spin which is motivated and relevant also for the description of real two-dimensional materials such as the two-dimensional trimer magnet Ba 4 Ir 3 O 10 . We study the zero-temperature phase diagram, where we combine numerical and analytical methods into an overall consistent description. All numerical simulations are also accompanied by studies of the dynamical spin structure factor obtained via the density matrix renormalization group. Overall, we find in the regime of strong rung coupling a gapped dimerized phase related to competing symmetry sectors in Hilbert space that ultimately results in frustration-driven spin-Peierls transition. In the weak rung-coupling regime, the system is uniform, yet shows a gapped spinon continuum together with a sharp coherent low-energy branch which renders the system critical overall. In either case, the additional rung spin quickly get sidelined and nearly decouple in the regime when their bare coupling to the ladder is weakened

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Plaquette valence bond state in the spin-$\frac{1}{2}$ J 1 –J 2 XY model on the square lattice

Here, we studied the ground-state phase diagram of spin-1/2 J 1 –J 2 XY model on the square lattice with first-neighbor J 1 and second-neighbor J 2 antiferromagnetic interactions using both infinite density matrix renormalization group (iDMRG) and DMRG approaches. We show that a plaquette valence bond phase is realized in an intermediate region 0.50 ≤ J 2 /J 1 < 0.54 between a Néel magnetic ordered phase at J 2 /J 1 < 0.50 and a stripy magnetic ordered phase at J 2 /J 1 ≥ 0.54 . The plaquette valence bond phase is characterized by finite dimer orders in both the horizontal and vertical directions. Contrary to the spin-1/2 J 1 –J 2 Heisenberg model, we do not find numerical evidence for a quantum spin liquid phase in the J 1 –J 2 XY model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Experimental Progress in Superconducting Nickelates

The superconducting nickelates were first proposed as potential analogs to the cuprate unconventional superconductors in 1999, but it took twenty years before superconductivity was successfully stabilized in epitaxial thin films. Since then, a flurry of both experimental and theoretical efforts have sought to understand the similarities and differences between the two systems and how they manifest in the macroscopic superconducting and normal state properties. Although the nickelates and cuprates indeed share many commonalities within their respective phase diagrams, several notable differences have also emerged, especially regarding their parent compounds, electronic hybridization, and fermiology. Here, we provide a survey of the rapidly developing landscape of layered nickelate superconductors, including recent experimental progress to probe not just the superconducting but also normal state and other ordered phases stabilized in these compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Decision-tree structures utilizing a phase-transition material

The rich internal physics due to competing electronic phases present in phase-transition materials such as VO2 offer the potential for compact building block design for emerging non-von Neumann computing technologies. Here, based on the relaxation dynamics of an insulator-metal phase transition, we demonstrate experimentally a decision-tree classifier embedded within a single volatile resistive switching device. The tree is constructed by the combination of the voltage pulse and relaxation time and can adapt to different tasks. We use machine learning to analyze the relaxation process, enabling a predictive voltage-relaxation time phase diagram for the electrical resistance state. Classification of the etiology of the chronic cough is presented as a proof-of-principle use case. Further, our approach can be generalized to broader classes of solid-state and solid-liquid interfacial systems that demonstrate a variety of phase relaxations.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Possible continuous transition from fractional quantum Hall to stripe phase at ν e = 7 / 3

We study the phase diagram of the ν e = 7/3 state in the N=1 Landau level in the presence of band mass anisotropy. Using the density matrix renormalization group on an infinite cylinder geometry, we find a continuous transition from the topologically ordered Laughlin fractional quantum Hall state to a stripe phase with a period of approximately five and a half magnetic lengths. The transition is driven by the condensation of the magnetoroton mode which becomes gapless at the critical point. We interpret the transition within the composite-boson theory as the onset of stripe order in a superfluid background, resulting from the roton mode going soft.

36 MATERIALS SCIENCE↗

NASA NTRS1985

Diffusion and localization of a particle in a periodic potential coupled to a dissipative environment

The phase diagram of a Hamiltonian which describes a particle moving in a periodic potential and coupled to an external heat bath has been analyzed in detail. By renormalization-group methods, it is proved that this system exhibits an unusual transition between diffusive behavior and a self-trapped phase. The dynamics along the transition line is shown to be integrable and the order parameter, the mobility, is computed exactly.

Guinea, F.↗

DOE OSTI2024

Revisiting spin ice physics in the ferromagnetic Ising pyrochlore Pr 2 Sn 2 O 7

Pyrochlore materials are characterized by their hallmark network of corner-sharing rare-earth tetrahedra, which can produce a wide array of complex magnetic ground states. Ferromagnetic Ising pyrochlores often obey the “two-in-two-out” spin ice rules, which can lead to a highly degenerate spin structure. Large moment systems, such as Ho 2 Ti 2 O 7 and Dy 2 Ti 2 O 7 , tend to host a classical spin ice state with low-temperature spin freezing and emergent magnetic monopoles. Systems with smaller effective moments, such as Pr 3+ -based pyrochlores, have been proposed as excellent candidates for hosting a “quantum spin ice” characterized by entanglement and a slew of exotic quasiparticle excitations. However, experimental evidence for a quantum spin ice state has remained elusive. Here, in this work, we show that the low-temperature magnetic properties of Pr 2 Sn 2 O 7 satisfy several important criteria for continued consideration as a quantum spin ice. We find that Pr 2 Sn 2 O 7 exhibits two distinct spin-correlation time scales of τ ≥ 10 –4 and ~10 –10 s in the spin ice regime. Our comprehensive bulk characterization and neutron scattering measurements enable us to map out the magnetic field-temperature phase diagram, producing results consistent with expectations for a ferromagnetic Ising pyrochlore. We identify key hallmarks of spin ice physics and show that the application of small magnetic fields (μ 0 H c ~0.5 T) suppresses the spin ice state and induces a field-polarized, ordered spin-ice phase. Together, our work clarifies the current state of Pr 2 Sn 2 O 7 and encourages future studies aimed at exploring the potential for a quantum spin ice ground state in this system.

36 MATERIALS SCIENCE↗

DOE OSTI2025

First-principles thermodynamics of Al 10 ⁢V: An analytical treatment of localized anharmonic modes

Many complex intermetallic structures possess cagelike environments that can host additional guest atoms. In Al 10 ⁢V, these atoms give rise to low-frequency, localized vibrations (Einstein modes) that dominate the thermodynamic response at low temperature. They become imaginary under volume expansion as temperature rises, invalidating the harmonic approximation. Here, we develop a framework to incorporate these strongly anharmonic vibrational modes into first-principles thermodynamic calculations. By explicitly modeling the cage potential and solving the associated Schrödinger equation numerically, we compute the full anharmonic free energy contribution and demonstrate its impact on the thermodynamic behavior of Al 10⁢ V. This allows us to examine structures with different cage fillings and construct the Al-V phase diagram in the relevant composition range. Our results reproduce key experimental signatures, including the anomalous rise in the thermal expansion coefficient and heat capacity at low temperatures, and reveal that the presence and the extent of cage filling by guest atoms is essential to stabilizing the Al 10 ⁢V phase at elevated temperatures.

anharmonic lattice dynamics↗

DOE OSTI2022

Trends in Formic Acid Electro-Oxidation on Transition Metals Alloyed with Platinum and Palladium

Direct formic acid fuel cells (DFAFCs) have emerged as a promising power source to meet increased demands for alternative energy sources in the transportation and portable energy storage sectors. Furthermore, these fuel cells utilize formic acid (FA), a nontoxic and carbon-neutral fuel when produced from biomass or via CO 2 reduction. Despite the promise of DFAFCs, the best monometallic catalysts, platinum and palladium, are poisoned by CO through the indirect oxidation pathway and require large overpotentials. By alloying Pt and Pd with other metals, we aim to improve both the activity and selectivity of these catalysts. Here, we present a systematic density functional theory (GGA-PW91) study of FA electro-oxidation (FAO) on the (111) facet of bimetallic Pt (Pt 3 M) or Pd (Pd 3 M) catalysts (M = Au, Ag, Cu, Pt, Pd, Ir, Rh, Ru, or Re) to evaluate the catalytic performance of these surfaces. For each surface, we calculate free energy diagrams and onset potentials of three key reaction mechanisms: direct oxidation of FA via carboxyl (COOH), direct oxidation of FA via formate (HCOO), and the indirect oxidation of FA that first forms CO en route to full oxidation to CO 2 . We then display the trends in the form of phase diagrams that compare the activity of the calculated surfaces against regions of high activity using the free energies of adsorbed CO and OH as descriptors, enabling high-throughput screening and design of improved catalysts, particularly those alloying Pt or Pd with Ir, Ru, or Re.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1987

Cellular solidification in a monotectic system

Succinonitrile-glycerol, SN-G, transparent organic monotectic alloy is studied with particular attention to cellular growth. The phase diagram is determined, near the monotectic composition, with greater accuracy than previous studies. A solidification interface stability diagram is determined for planar growth. The planar-to-cellular transition is compared to predictions from the Burton, Primm, Schlichter theory. A new technique to determine the solute segregation by Fourier transform infrared spectroscopy is developed. Proposed models that involve the cellular interface for alignment of monotectic second-phase spheres or rods are compared with observations.

Kaukler, W. F.↗