Thermal and magnetoelastic properties of α-RuCL3 in the field induced low temperature states
Explore the source record for details and available documents.
High Magnetic Field Science↗
SEARCH · Engineering Papers
Results for “PHASE DIAGRAMS”
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.
Quantum membrane phases in synthetic lattices of cold molecules or Rydberg atoms
Here, we calculate properties of dipolar interacting ultracold molecules or Rydberg atoms in a semisynthetic three-dimensional configuration—one synthetic dimension plus a two-dimensional real-space optical lattice or periodic microtrap array—using the stochastic Green's function quantum Monte Carlo method. Through a calculation of thermodynamic quantities and appropriate correlation functions, along with their finite-size scalings, we show that there is a second-order transition to a low-temperature phase in which two-dimensional “sheets” form in the synthetic dimension of internal rotational or electronic states of the molecules or Rydberg atoms, respectively. Simulations for different values of the interaction V, which acts between atoms or molecules that are adjacent both in real and synthetic space, allow us to compute a phase diagram. We find a finite-temperature transition at sufficiently large V as well as a quantum phase transition—a critical value V c below which the transition temperature vanishes.
74 ATOMIC AND MOLECULAR PHYSICS↗
Effects of exchange distortion and spin rotation in the magnetic Kagome Lattice
In this study, we examine the effect of distorted triangular magnetic interactions in the kagome lattice. Using a Holstein-Primakoff expansion, we determine the analytical solutions for classical energies and the spin-wave modes for various magnetic configurations. By understanding the magnetic phase diagram, we characterize the changes in the spin waves and examine the spin distortions of the ferromagnetic, antiferrimagnetic, and 120° phases that are produced by variable exchange interactions and lead to various noncollinear phases, which provides a deeper understanding of the magnetic fingerprints of these configurations for experimental characterization and identification.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Structures of elemental potassium at terapascal pressures
Here we investigate the pressure-temperature phase diagram of elemental potassium (K) up to multiterapascal (TPa) pressures using ab initio random structure searching (AIRSS), discovering eight structural phase transitions beyond the already known double hexagonal close-packed (dhcp) structure. Starting at 1.15 TPa, K transitions from the dhcp structure and passes through a variety of close-packed hexagonal and trigonal phases (dhcp → P6 3 /mmc → P3m1 → P$\bar{6}m2$), which differ only in their stacking sequence along the c axis. At 2.55 TPa, K adopts the hexagonal close-packed (hcp) structure, and at 7.21 TPa transitions into a complex orthorhombic phase of Fddd symmetry with 64 atoms in its (conventional) unit cell, before assuming an Ibam structure at 8.60 TPa, and, eventually, the face centered cubic (fcc) structure at 23.6 TPa, which persists well into the petapascal (PPa) regime. Further, we calculate the full pressure-temperature dependence of the melting line of K through extensive molecular dynamics simulations. We study the evolution of the bonding topology of K with pressure, finding that K passes through two quasi-molecular phases featuring diatomic pairs (the Fddd and Ibam structures), before ultimately becoming a high pressure electride (HPE) in the fcc phase. The electron-phonon and superconducting properties of K at these extreme pressures are also investigated, where we find the critical temperature T c rises to a maximum of between 7.65 K and 15.70 K in the hcp phase, before eventually decreasing to essentially zero in the fcc phase. Our results fully elucidate the structural and electronic behavior of K under the most extreme conditions, and provide new case studies for multi-TPa dynamic compression experiments.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Tunable phase structure in NaNbO 3 ceramics by grain-size effect, electric field and heat treatment
Large polarization and strain change during antiferroelectric - ferroelectric phase transition under electric field is the foundation for realizing excellent electrical properties in antiferroelectric ceramics, therefore, the adjustment of antiferroelectricity and clarification of the corresponding mechanism is the foundation for controlling electrical properties. NaNbO3 is the most complex perovskite system showing multiple antiferroelectric phases in a wide temperature range, in which the antiferroelectricity shows obvious instability with changing external and internal conditions, namely the antiferroelectric phase can be adjusted by grain-size effect, electric field and heat treatment. According to the systematical study in terms of the Rietveld refinement of synchrotron XRD and Raman, NaNbO3 exhibits a ferrielectric P21ma structure at room temperature, the ferroelectric component of which increases with decreasing grain size. Two antiferroelectric tetragonal phases exist around Curie temperature TC before the entrance of antiferroelectric R phase zone, while an antiferroelectric monoclinic phase, which can be maintained to room temperature by annealing treatment, acts as the bridge for the depolarization of the poled NaNbO3 with ferroelectric Q phase. A detailed phase diagram mainly focused on the antiferroelectric phase zones of NaNbO3 is plotted, which gives a clear understanding about the polymorphic phase transitions under different conditions. Finally, the results concluded in this work would give a clear guidance for designing high-performance NaNbO3-based lead-free ceramics from the point of structure.
36 MATERIALS SCIENCE↗
Experimental and computational investigations on the SO 2 poisoning of (La 0.8 Sr 0.2 ) 0.95 MnO 3 cathode materials
To study the formation of detrimental phases under the sulfur gas impurity to the long-term degradation in the LSM cathode material, the classic cathode material, (La 0.8 Sr 0.2 ) 0.95 MnO 3 (LSM), was prepared, sintered, and annealed at 800, 900, and 1000°C in the sulfur-containing atmospheres, respectively. Through X-Ray Diffraction (XRD), Scanning Electron Microscope (SEM), and Transmission electron microscopy (TEM) techniques, as well as the CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) methodology, the secondary phases, especially the detrimental ones, under different conditions were predicted and experimentally verified correspondingly. Furthermore, sulfur poisoning results indicate that the accelerated tests might have degradation mechanisms different from actual operation conditions. More importantly, comprehensive comparisons among various impurity-containing conditions were also made to recommend better operation parameters.
36 MATERIALS SCIENCE↗
Thin-film TaAs: Developing a platform for Weyl semimetal devices
MX monopnictide compounds (M = Nb,Ta, X = As,P) are prototypical 3D Weyl semimetals (WSMs) that have been shown in bulk single crystal form to have potential for a wide variety of novel devices due to topologically protected band structures and high mobilities. However, very little is known about thin-film synthesis, which is essential to enable device applications. We synthesize TaAs(001) epilayers by molecular beam epitaxy on GaAs(001) and provide an experimental phase diagram illustrating conditions for single-phase, single-crystal-like growth. We investigate the relationship between nanoscale defects and electronic structure using angle-resolved photoemission spectroscopy, kelvin probe force microscopy, and transmission electron microscopy. Our results provide a roadmap and platform for developing 3D WSMs for device applications.
36 MATERIALS SCIENCE↗
Toward first principles-based simulations of dense hydrogen
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g., planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it difficult to assess the accuracy of the experimental data rigorously. On the other hand, theory and modeling have produced extensive collections of data. They originate from a very large variety of models and simulations including path integral Monte Carlo (PIMC) simulations, density functional theory (DFT), chemical models, machine-learned models, and combinations thereof. At the same time, each of these methods has fundamental limitations (fermion sign problem in PIMC, approximate exchange–correlation functionals of DFT, inconsistent interaction energy contributions in chemical models, etc.), so for some parameter ranges accurate predictions are difficult. Recently, a number of breakthroughs in first principles PIMC as well as in DFT simulations were achieved which are discussed in this review. Here we use these results to benchmark different simulation methods. We present an update of the hydrogen phase diagram at high pressures, the expected phase transitions, and thermodynamic properties including the equation of state and momentum distribution. Furthermore, we discuss available dynamic results for warm dense hydrogen, including the conductivity, dynamic structure factor, plasmon dispersion, imaginary-time structure, and density response functions. We conclude by outlining strategies to combine different simulations to achieve accurate theoretical predictions that are based on first principles.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Laser-heated diamond anvil cell synthesis and recovery of metastable MnSb 2 and YbZn 2 for post-synthesis transport studies
The creation and exploration of new materials under extreme pressure–temperature conditions has become increasingly reliant on laser-heated diamond anvil cell (LHDAC) techniques, which provide direct access to previously unexplored regions of multinary phase diagrams. Whereas numerous high-pressure phases have been identified in situ, systematic recovery and post-synthesis physical property characterization of these materials remain significant challenges. In this work, we describe the setup and implementation of an LHDAC-based synthesis and recovery workflow and demonstrate its application to metastable MnSb 2 and YbZn 2 phases. Synchrotron x-ray diffraction and spatial mapping confirm dominant formation of the targeted phases, whereas laboratory-based refinement quantifies phase fractions despite intrinsic microstrain and minor secondary phases. High-pressure transport measurements on recovered samples reveal pressure-tunable electronic instabilities in both systems. In MnSb 2 , pressure suppresses two high-temperature magnetic ordering anomalies, observed in transport, by ∼5 GPa and, for higher pressures, induces a new low-temperature feature that increases with further pressure increase. In hexagonal high-pressure YbZn 2 , an electronic reconstruction emerges at ∼11 GPa, characterized by semiconducting-like behavior from ∼30 to 300 K and a broad low-temperature coherence crossover near 30 K. Our results establish LHDAC synthesis not only as a structural discovery tool but also as an experimental platform for investigating correlated quantum states stabilized far from equilibrium thermodynamic conditions.
Huyan, S. [Iowa State University, Ames, IA (United↗
Instantons in chiral magnets
In this work, we exhaustively construct instanton solutions and elucidate their properties in one-dimensional antiferromagnetic chiral magnets based on the $\textit{O}(3)$ nonlinear sigma model description of spin chains with the Dzyaloshinskii-Moriya (DM) interaction. By introducing an easy-axis potential and a staggered magnetic field, we obtain a phase diagram consisting of ground-state phases with two points (or one point) in the easy-axis dominant cases, a helical modulation at a fixed latitude of the sphere, and a tricritical point allowing helical modulations at an arbitrary latitude. We find that instantons (or skyrmions in two-dimensional Euclidean space) appear as composite solitons in different fashions in these phases: temporal domain walls or wall-antiwall pairs (bions) in the easy-axis dominant cases, dislocations (or phase slips called merons) with fractional instanton numbers in the helical state, and isolated instantons and calorons living on the top of the helical modulation at the tricritical point. We also show that the models with DM interaction and an easy-plane potential can be mapped into those without them, providing a useful tool to investigate the model with the DM interaction.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Tunable fragile topology in Floquet systems
We extend the notion of fragile topology to periodically driven systems. Here we demonstrate driving-induced fragile topology in two different models, namely, the Floquet honeycomb model and the Floquet π-flux square-lattice model. In both cases, we discover a rich phase diagram that includes Floquet fragile topological phases protected by crystalline rotation or mirror symmetries, Floquet Chern insulators, and trivial atomic phases, with distinct boundary features. Remarkably, the transitions between different phases can be feasibly achieved by simply tuning the driving amplitudes, which is a unique feature of driving-enabled topological phenomena. Moreover, corner-localized fractional charges are identified as a “smoking-gun” signal of fragile topology in our systems. Our work paves the way for studying and realizing fragile topology in Floquet systems.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Hidden Quantum Hall Stripes in Al x Ga 1 - x As / Al 0.24 Ga 0.76 As Quantum Wells
We report on transport signatures of hidden quantum Hall stripe (hQHS) phases in high (N>2) half-filled Landau levels of Al x Ga 1-x As/Al 0.24 Ga 0.76 As quantum wells with varying Al mole fraction x<10 -3 . Residing between the conventional stripe phases (lower N) and the isotropic liquid phases (higher N), where resistivity decreases as 1/N, these hQHS phases exhibit isotropic and N-independent resistivity. Using the experimental phase diagram, we establish that the stripe phases are more robust than theoretically predicted, calling for improved theoretical treatment. We also show that, unlike conventional stripe phases, the hQHS phases do not occur in ultrahigh mobility GaAs quantum wells but are likely to be found in other systems.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Symmetric Mass Generation with Four SU(2) Doublet Fermions
We study a single exactly massless staggered fermion in the fundamental representation of an SU(2) gauge group. We utilize an nHYP-smeared fermion action supplemented with additional heavy Pauli-Villars fields that serve to decrease lattice artifacts. The phase diagram exhibits a clear two-phase structure with a conformal phase at weak coupling and a novel new phase, the symmetric mass generation (SMG) phase, appearing at strong coupling. The SMG phase is confining with all states gapped and chiral symmetry unbroken. Our finite size scaling analysis provides strong evidence that the phase transition between these two phases is continuous, which would allow for the existence of a continuum SMG phase. Furthermore, the renormalization group flows are consistent with a 𝛽 function that vanishes quadratically at the new fixed point, suggesting that the 𝑁 𝑓 = 4 flavor SU(2) gauge theory lies at the opening of the conformal window.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Systematic Calculation of Pu Pourbaix Diagrams: Modelling Support for the LANL ACRSP Team
The report enclosed entitled “Systematic Calculation of Pu Pourbaix Diagrams: Modelling Support of the LANL ACRSP Team” was prepared by Amphos21 under contract to the Los Alamos National Laboratory Actinide Chemistry and Repository Science Program (ACRSP) team to support an enhanced understanding of the actinide and brine chemistry in the Waste Isolation Pilot Plant (WIPP) transuranic repository. In this report, the ThermoChimie chemistry model and database, with some slight modifications, were used to calculate Pourbaix diagrams to investigate the effects of ionic strength, organic complexation, and metal competition on the predominance diagrams for aqueous and solid plutonium species under the anoxic and reducing conditions expected in the repository. These diagrams were connected to iron chemistry phase diagrams since this iron chemistry is expected to define and control redox properties in the WIPP repository concept.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Is Ishtar Terra a thickened basaltic crust?
The mountain belts of Ishtar Terra and the surrounding tesserae are interpreted as compressional regions. The gravity and surface topography of western Ishtar Terra suggest a thick crust of 60-110 km that results from crustal thickening through tectonic processes. Underthrusting was proposed for the regions along Danu Montes and Itzpapalotl Tessera. Crustal thickening was suggested for the entire Ishtar Terra. In this study, three lithospheric models with total thicknesses of 40.75 and 120 km and initial crustal thicknesses of 3.9 and 18 km are examined. These models could be produced by partial melting and chemical differentiation in the upper mantle of a colder, an Earth-like, and a hotter Venus having temperatures of respectively 1300 C, 1400 C, and 1500 C at the base of their thermal boundary layers associated with mantle convection. The effects of basalt-granulite-eclogite transformation (BGET) on the surface topography of a thickening basaltic crust is investigated adopting the experimental phase diagram and density variations through the phase transformation.
Arkani-Hamed, Jafar↗
Field-induced transitions in the Kitaev material α - RuCl 3 probed by thermal expansion and magnetostriction
High-resolution thermal expansion and magnetostriction measurements were performed on single crystals of α - RuCl 3 in magnetic fields applied parallel to the Ru-Ru bonds. The length changes were measured in the direction perpendicular to the honeycomb planes. Here, our data show clear thermodynamic characteristics for the field-induced phase transition at the critical field μ 0 H c 1 = 7.8 ( 2 ) T where the antiferromagnetic zigzag order is suppressed. At higher fields, a kink in the magnetostriction coefficient signals an additional transition or crossover around μ 0 H c 2 ≈ 11 T . The extracted Grüneisen ratio shows typical hallmarks for quantum criticality near H c 1 but also displays anomalous behavior above H c 1 . We compare our experimental data with spin-wave calculations employing a minimal Kitaev-Heisenberg model in the semiclassical limit. Most of the salient features are in agreement with each other, however, the peculiar features in the region above H c 1 cannot be accounted for in our semiclassical modeling and hence suggest a genuine quantum nature. We construct a phase diagram for α - RuCl 3 in a magnetic field along the Ru-Ru bonds, displaying a zigzag ordered state below H c 1 , a quantum paramagnetic regime between H c 1 and H c 2 , and a semiclassical partially polarized state above H c 2 .
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Exploring Microphase Separation in Semi-Fluorinated Diblock Copolymers: A Combined Experimental and Modeling Investigation
We report the combined experimental and theoretical study of the bulk self-assembly behavior of polystyrene-blockpoly( 2,3,4,5,6-pentafluorostyrene) diblock copolymers. These block copolymers were designed to create highly antagonistic blocks (with a high Flory−Huggins interaction parameter, χ) with minimum disruption to the molecular construct (i.e., only replacing five hydrogen atoms with five fluorine atoms). A large library of diblock copolymers (41 samples) was synthesized by reversible addition− fragmentation chain transfer (RAFT) polymerization to map out a major portion of the phase space. All block copolymers exhibited narrow molecular weight distributions with dispersity (D) values between 1.07 and 1.32, and subsequent thermal annealing revealed phase separation into well-defined nanoscale morphologies depending on their molecular composition, as determined from small-angle X-ray scattering and transmission electron microscopy analyses, with an experimental phase diagram being constructed. The χ value at 25 °C for this block copolymer was estimated to be 0.2 using strong segregation theory, based on trends in phase-separated domain spacing and interfacial width. When applying theoretical approaches, the majority of the domain spacing data trends were captured by a coil−coil diblock copolymer model; however, a better fit to the data for samples with shorter fluorinated blocks was obtained with a rod−coil model, indicating that the chains in these fluorinated blocks likely have a higher inherent stiffness and were thus rod-like. This observation demonstrates that, due to the very high value of χ, a transition from coil−coil to rod−coil behavior can be obtained purely by reducing the length of the stiffer of the two blocks and without varying temperature or the chemical composition of the polymers. Here, this work showcases the presence of strong microphase separation within AB diblock copolymers despite the relatively similar chemical composition of the constituent “A” and “B” units, with a clear transition from rod−coil to coil−coil segregation behavior.
RAFT polymerization↗
Phase transitions of the ferroelectric (ND 4 ) 2 FeCl 5 ·D 2 O under magnetic field
Due to the strong coupling between magnetism and ferroelectricity, (ND 4 ) 2 FeCl 5 ·D 2 O exhibits several intriguing magnetic and electric phases. In this Letter, we include higher-order onsite anisotropic spin interactions to explain the ferroelectric phase transitions of (ND 4 ) 2 FeCl 5 ·D 2 O in a magnetic field and to produce the large weights of high-order harmonic components in the cycloid structure that are observed from neutron diffraction experiments. Moreover, we predict a new ferroelectric phase sandwiched between the FE II and FE III phases in a magnetic field. Furthermore, by emphasizing the importance of the higher-order spin anisotropic interactions, our work provides a framework to understand multiferroic materials with rich phase diagrams.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗