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At least 217 records · Page 12

Quantum Monte Carlo Methods for Astrophysical Applications

In recent years, new astrophysical observations have provided a wealth of exciting input for nuclear physics. For example, the observations of two-solar-mass neutron stars put strong constraints on possible phase transitions to exotic phases in strongly interacting matter at high densities. Furthermore, the recent observation of a neutron-star merger in both the electromagnetic spectrum and gravitational waves has provided compelling evidence that neutron-star mergers are an important site for the production of extremely neutron-rich nuclei within the r-process. In the coming years, an abundance of new observations is expected, which will continue to provide crucial constraints on the nuclear physics of these events. To reliably analyze such astrophysical observations and extract information on nuclear physics, it is very important that a consistent approach to nuclear systems is used. Such an approach consists of a precise and accurate method to solve the nuclear many-body problem in nuclei and nuclear matter, combined with modern nuclear Hamiltonians that allow to estimate the theoretical uncertainties. Quantum Monte Carlo methods are ideally suited for such an approach and have been successfully used to describe atomic nuclei and nuclear matter. In this contribution, I will present a detailed description of Quantum Monte Carlo methods focusing on the application of these methods to astrophysical problems. In particular, I will discuss how to use Quantum Monte Carlo methods to describe nuclear matter of relevance to the physics of neutron stars.

79 ASTRONOMY AND ASTROPHYSICS↗

ULTIMATE Phase I project: Development of Niobium-based alloys for Turbine Applications

Current Ni-based alloys used in turbine blade applications are operating at 1100°C which is approximately 90% of the solidus of Ni-based alloys. Further increases in temperature can be achieved only through the use of alloys with higher solidus temperatures such as refractory alloys which include Mo, Nb, W, Ta alloys. Niobium has a unique combination of physical properties that include a high melting point (2468°C), lowest density (8.57 g/cc), and the lowest modulus amongst refractory alloys, a good thermal conductivity that increases from 45 W/mK at room temperature to 62 W/mK at 1093°C, good ductility with fabricability using traditional techniques, high strength, good creep resistance, and general chemical inactivity. Hence niobium alloys offer many advantages for use at the desired temperature of 1300°C. One of the major deterrents to the use of niobium and its alloys at high temperatures is achieving good oxidation resistance. In addition, achieving balanced properties of room temperature strength, ductility, fracture toughness, high temperature strength, and creep resistance required for 1300°C operation at a density of 9 g/cm 3 is extremely challenging since the addition of W which is a potent strengthener increases the density of the alloy. This project seeks to enable the development of a tri-layered turbine blade that can operate continuously at 1300°C with the core of the turbine blade providing good creep resistance, the second layer providing improved oxidation resistance over the core layer, and the third layer being an environmental barrier providing oxidation resistance. The objective of this Phase 1 project was to use computational modeling and advanced characterization tools to develop two classes of Nb alloys which could be used as the core layer and the transition layer. The first class of alloys developed in this project was a Nb-alloy designed to serve as the turbine blade core with excellent room temperature strength, ductility, and high temperature strength and creep resistance required for 1300°C operation. These alloys were designed to contain sufficient solute solution strengthening elements (W, Mo) but constrained by the density of alloy, along with the addition of elements such as Zr, Hf, Ta, C, and N to achieve a combination of primary and secondary carbide precipitation. A total of 38 “creep-resistant” alloys were designed and cast during the duration of the project. Processing techniques were developed to keep the oxygen contents as low as possible with typical oxygen contents less than 250 ppm. One alloy with a density of < 9.5 g/cc was successful in meeting the Phase 2 intermediate project mechanical property milestone requirements of room temperature ductility greater than 1.0%, 1200°C creep strain of less than 3% at 150 MPa and 100 hours in vacuum, and with solidus temperature greater than 1500ᵒC. The second class of alloys was designed to be a Nb-rich alloy with improved oxidation resistance when compared to the core layer and was designed specifically to be compatible with the core layer and the outer environmental barrier coating. This Nb- alloy will be specifically designed to be microstructurally stable at these temperatures when in contact with the core alloy and provide protection against catastrophic failure of the barrier coating. Two alloys were cast and processed but further development was discontinued to focus on the development of the creep resistant alloy.

36 MATERIALS SCIENCE↗

Development of Niobium-based alloys for Turbine Applications: 20/CJ000/08/09 (ULTIMATE Phase I project)

Current Ni-based alloys used in turbine blade applications are operating at 1100°C which is approximately 90% of the solidus of Ni-based alloys. Further increases in temperature can be achieved only through the use of alloys with higher solidus temperatures such as refractory alloys which include Mo, Nb, W, Ta alloys. Niobium has a unique combination of physical properties that include a high melting point (2468°C), lowest density (8.57 g/cc), and the lowest modulus amongst refractory alloys, a good thermal conductivity that increases from 45 W/mK at room temperature to 62 W/mK at 1093°C, good ductility with fabricability using traditional techniques, high strength, good creep resistance, and general chemical inactivity. Hence niobium alloys offer many advantages for use at the desired temperature of 1300°C. One of the major deterrents to the use of niobium and its alloys at high temperatures is achieving good oxidation resistance. In addition, achieving balanced properties of room temperature strength, ductility, fracture toughness, high temperature strength, and creep resistance required for 1300°C operation at a density of 9 g/cm 3 is extremely challenging since the addition of W which is a potent strengthener increases the density of the alloy. This project seeks to enable the development of a tri-layered turbine blade that can operate continuously at 1300°C with the core of the turbine blade providing good creep resistance, the second layer providing improved oxidation resistance over the core layer, and the third layer being an environmental barrier providing oxidation resistance. The objective of this Phase 1 project was to use computational modeling and advanced characterization tools to develop two classes of Nb alloys which could be used as the core layer and the transition layer.

36 MATERIALS SCIENCE↗

Flaring and Spot Activities on the Semi-detached Binary System KIC 06852488

The continuous and unbroken time-series photometry data of Kepler and the Transiting Exoplanet Survey Satellite (TESS) provide a good opportunity to study the continuous variations in the light curve of binary stars. This paper reports the discoveries of the correlation between the two maxima on the light curve of KIC 06852488 and the correlation between the O’Connell effect and the O – C curve. The Max I and Max II vary with a same cycle length of ~2000 days and a 180° phase difference, and the variation of the Max II coincides with the O – C curve of the primary light minima. After analyzing the Kepler and TESS light curves, it is detected that this binary is a semi-detached system with a mass ratio of 0.4622(±0.0036). The secondary component is filling its critical Roche lobe, while the primary component is only filling 12.25(±0.10)% of the lobe volume that contributes more than 85% luminosity of the total system. The variation of the O’Connell effect could be explained by an evolving hot spot on the primary component and an evolving cool spot on the secondary component. It is found that their positions are symmetrical with the inner Lagrange L1 point. After subtracting the binary brightness changes, six optical flares are detected that come from the cool secondary. We calculated the energy of flares and found that all of the flares are superflares. Both the flares and an evolving dark spot on the lobe-filling secondary component make the system a very interesting source to investigate the effects of binary interaction on the magnetic activities.

47 OTHER INSTRUMENTATION↗

Composite fermion nonlinear sigma models

We study particle-hole symmetry at the integer quantum Hall plateau transition using composite fermion mean-field theory. Because this theory implicitly includes some electron-electron interactions, it also has applications to certain fractional quantum Hall plateau transitions. Previous work [P. Kumar et al., Phys. Rev. B 100, 235124 (2019)] using this approach showed that the diffusive quantum criticality of this transition is described by a nonlinear sigma model with topological θ = π term. This result, which holds for both the Dirac and Halperin, Lee, and Read composite fermion theories, signifies an emergent particle-hole (reflection) symmetry of the integer (fractional) quantum Hall transition. Here we consider the stability of this result to various particle-hole symmetry-violating perturbations. In the presence of quenched disorder that preserves particle-hole symmetry, we find that finite longitudinal conductivity at this transition requires the vanishing of a symmetry-violating composite fermion effective mass, which if present would generally lead to θ ≠ π and a corresponding violation of particle-hole symmetric electrical transport σ xy ≠ $\frac1{2}$$\frac{e^2}{h}$ . When the disorder does not preserve particle-hole symmetry, we find that θ can vary continuously within the diffusive regime. Our results call for further study of the universality of the quantum Hall plateau transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Insights into Ti doping for stabilizing the Na 2/3 Fe 1/3 Mn 2/3 O 2 cathode in sodium ion battery

Iron- and manganese-based layered metal oxides, as cathodes for sodium ion batteries, have received widespread attention because of the low cost and high specific capacity. However, the Jahn-teller effect of Mn 3+ ions and the resulted unstable structure usually lead to continuously capacity decay. Herein, Titanium (Ti) has been successfully doped into Na 2/3 Fe 1/3 Mn 2/3 O 2 to suppress the Jahn-Teller distortion and improve both cycling and rate performance of sodium ion batteries. In situ high-energy synchrotron X-ray diffraction study shows that Ti-doped compound (Na 2/3 Fe 1/3 Mn 0.57 Ti 0.1 O 2 ) can maintain the single P2 phase without any phase transition during the whole charging/discharging process. Further, various electrochemical characterizations are also applied to explore the better kinetics of sodium ions transfer in the Na 2/3 Fe 1/3 Mn 0.57 Ti 0.1 O 2 . This work provides a comprehensive insight into the Ti-doping effects on the performance from both structural and electrokinetic perspectives.

25 ENERGY STORAGE↗

Visualizing electron localization of WS 2 /WSe 2 moiré superlattices in momentum space

The search for materials with flat electronic bands continues due to their potential to drive strong correlation and symmetry breaking orders. Electronic moirés formed in van der Waals heterostructures have proved to be an ideal platform. However, there is no holistic experimental picture for how superlattices modify electronic structure. By combining spatially resolved angle-resolved photoemission spectroscopy with optical spectroscopy, we report the first direct evidence of how strongly correlated phases evolve from a weakly interacting regime in a transition metal dichalcogenide superlattice. By comparing short and long wave vector moirés, we find that the electronic structure evolves into a highly localized regime with increasingly flat bands and renormalized effective mass. The flattening is accompanied by the opening of a large gap in the spectral function and splitting of the exciton peaks. These results advance our understanding of emerging phases in moiré superlattices and point to the importance of interlayer physics.

36 MATERIALS SCIENCE↗

Towards exact finite temperature electronic structure in solids and molecules (Final Technical Report)

This report describes the University of Iowa portion of a project that is now continuing at Michigan State University. We are developing novel methods, algorithms, and software to enable simulations of molecules and materials at high temperature. This is a key challenge in chemistry and materials science. By refining an approach called Density Matrix Quantum Monte Carlo (DMQMC), we developed faster and more accurate ways to conduct these simulations. These advances will help us understand how temperature affects the behavior of electrons, chemical bonds, and phase transitions in solids and molecules. These breakthroughs are especially important for applications where light and heat drive chemical reactions, superconductivity, and materials used in energy and sensing. In addition, this project involved the development of the open-source HANDE-QMC software package, supporting the broader community in benchmarking and developing finite-temperature electronic structure methods.

36 MATERIALS SCIENCE↗

Nearly hyperuniform, nonhyperuniform, and antihyperuniform density fluctuations in two-dimensional transition metal dichalcogenides with defects

Hyperuniform many-body systems in d-dimensional Euclidean space R d are characterized by completely suppressed (normalized) infinite-wavelength density fluctuations, and appear to be endowed with novel exotic physical properties. Recently, hyperuniform systems of disordered varieties have been observed in the context of various atomic-scale two-dimensional (2D) materials. Here, we analyze the effects of localized defects on the density fluctuations across length scales and on the hyperuniformity property of experimental samples of two-dimensional transition metal dichalcogenides. In particular, we extract atomic coordinates from time series annular dark field-scanning transmission electron microscopy (ADF-STEM) imaging data of 2D tungsten chalcogenides with the 2H structure (Te-doped 2H-WSe 2 ) showing continuous development and evolution of electron-beam induced defects, and construct the corresponding chemical-bonding informed coordination networks between the atoms. We then compute a variety of pair statistics and bond-orientational statistics to characterize the samples. At low defect concentrations, the corresponding materials are nearly hyperuniform, characterized by significantly suppressed scattering at the zero wave-number limit (omitting forward/ballistic scattering). As more defects are introduced, the (approximate) hyperuniformity of the materials is gradually destroyed, and the system becomes non-hyperuniform even when the material still contains a significant amount of crystalline regions. At high defect concentrations, the structures become antihyperuniform with diverging (normalized) large-scale density fluctuations, mimicking those typically observed at the thermal critical points associated with phase transitions. Overall, the defected materials possess varying degrees of orientation order, and there is apparently no intermediate hexatic phase emerging. To understand the observed nearly hyperuniform density fluctuations in the slightly defected materials, we construct a minimalist structural model and demonstrate that the experimental samples can be essentially viewed as perturbed honeycomb crystals with small correlated displacements and double chalcogen vacancies. Moreover, the small correlated displacements alone can significantly degrade hyperuniformity of the perfect honeycomb structure. Therefore, even a small amount of vacancies, when coupled with correlated displacements, can completely destroy hyperuniformity of the system.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Coal-dependent Communities in Transition: Identifying Best Practices to Ensure Equitable Outcomes

The U.S. coal industry is experiencing a sharp increase in the numbers of retired and/or decommissioned coal-fired power plants across the U.S. In the years between 2010-2019, around 102 gigawatts (GW) of coal-fired generating capacity has been announced to be decommissioned, representing more than 546 coal-fired power plant units, and an additional 17 GW is planned to be decommissioned by 2025. This change in the energy production landscape presents an impact on the social, environmental, and economic prospects of coal-dependent communities. This report examined the role of communities in the coal power plant decommissioning process and provided community-identified best practices to ensure an equitable process. The experiences of four coal-dependent communities—Wise County, VA, Muskegon, MI, Anderson County, TN, and Becker, MN—are presented as case studies to understand the impacts of the decommissioning process, and associated best practices, from the communities’ perspective. The report results highlight the need to recognize that the decommissioning decision-making process must be community-based to be equitable. Each community’s input is key to the transition away from coal power because there is no one-size-fits-all development plan. In other words, each community’s trajectory through the decommissioning process—from the retirement decision-making stage to the final site redevelopment phase—is unique because each community has distinct needs and wants from the energy transition. What is best for one community may not be suited for another. Ultimately, the framework for site development and community revitalization post-decommissioning cannot be universal because each community’s profile—from a social, cultural, and economic perspective—is different. Community impacts of power plant decommissioning are not limited to job and revenue losses. Communities are likely to be impacted culturally, socially, environmentally, and have long-term health-based impacts that should be acknowledged and addressed in post-retirement plans. Commonly identified decommissioning best practices include: Early and continued engagement throughout, with a number of mediums for communication and feedback (e.g., in-person sessions, virtual meetings, written comment opportunities); Early planning of post-decommissioning projects to replace lost jobs, revenue, and economic activity; Recognition (and mitigation, if possible) of social impacts on the community due to plant closure; Transparency throughout the process, with trusted information being provided about the decommissioning process and timeline; potential impacts on the workforce, economy, and environment; and the feasibility of alternative site uses; Identification of funding sources, technical experts, and/or strategic partnerships to support decommissioning and the affected communities upfront; and, Acknowledgment of communities as stakeholders who have a role in the conversation and right to determine their futures. Three key areas for assisting coal-dependent communities affected by the energy transition: Technical assistance: assessment of site feasibility for alternative uses or to repower with new technologies; Cross-partnership engagement and collaboration: facilitate knowledge-sharing of “lessons learned” about the decommissioning process between communities and provide guidance for decision-making processes; and, Financial assistance: access to grant and/or loan programs to assist with redevelopment survey, bolster community economic security through job creation, and cover environmental clean-up costs. Technical assistance, cross-partnership engagement, and financial aid can be mobilized to help communities throughout various stages of the decommissioning process, including the retirement decision, the site reclamation phase, and eventual revitalization of the site and surrounding community.

01 COAL, LIGNITE, AND PEAT↗

Ultrahigh-pressure crystallographic passage towards metallic hydrogen

The structural evolution of molecular hydrogen H 2 under multi-megabar compression and its relation to atomic metallic hydrogen is a key unsolved problem in condensed-matter physics. Although dozens of crystal structures have been proposed by theory, only one, the simple hexagonal-close-packed (hcp) structure of only spherical disordered H 2 , has been previously confirmed in experiments. Through advancing nano-focused synchrotron X-ray probes, here we report the observation of the transition from hcp H 2 to a post-hcp structure with a six-fold larger supercell at pressures above 212 GPa, indicating the change of spherical H 2 to various ordered configurations. Theoretical calculations based on our XRD results found a time-averaged structure model in the space group $P\bar{6}2c$ with alternating layers of spherically disordered H 2 and new graphene-like layers consisting of H 2 trimers (H 6 ) formed by the association of three H 2 molecules. Here, this supercell has not been reported by any previous theoretical study for the post-hcp phase, but is close to a number of theoretical models with mixed-layer structures. The evidence of a structural transition beyond hcp establishes the trend of H 2 molecular association towards polymerization at extreme pressures, giving clues about the nature of the molecular-to-atomic transition of metallic hydrogen. Considering the spectroscopic behaviours that show strong vibrational and bending peaks of H 2 up to 400 GPa, it would be prudent to speculate the continuation of hydrogen molecular polymerization up to its metallization.

Ji, Cheng [Center for High Pressure Science and Te↗

Spin-liquid behavior of the three-dimensional magnetic system Ba 3 NiIr 2 O 9 with S = 1

The quantum spin liquid (QSL) is an exotic phase of magnetic materials where the spins continue to fluctuate without any symmetry breaking down to zero temperature. Among the handful reports of QSL with spin S ≥ 1, examples with magnetic ions on a three-dimensional (3D) magnetic lattice are extremely rare since both larger spin and higher dimension tend to suppress quantum fluctuations. In this work, we offer a new strategy to achieve 3D QSL with high spin by utilizing two types of transition metal ions; both are magnetically active but located at crystallographically inequivalent positions. Furthermore, we design a 3D magnetic system Ba 3 NiIr 2 O 9 consisting of interconnected corner-shared NiO 6 octahedra and face-shared Ir 2 O 9 dimer, both having triangular arrangements in a-b plane. X-ray absorption spectroscopy measurements confirm the presence of Ni 2+ (S = 1). Furthermore, our detailed thermodynamic and magnetic measurements reveal that this compound is a realization of gapless QSL state down to at least 100 mK. Ab initio calculations find a strong magnetic exchange between Ir and Ni sublattices and in-plane antiferromagnetic coupling between the dimers, resulting in dynamically fluctuating magnetic moments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Extremely Overdoped Superconducting Cuprates via High Pressure Oxygenation Methods

Within the cuprate constellation, one fixed star has been the superconducting dome in the quantum phase diagram of transition temperature vs. the excess charge on the Cu in the CuO2-planes, p, resulting from O-doping or cation substitution. However, a more extensive search of the literature shows that the loss of the superconductivity in favor of a normal Fermi liquid on the overdoped side should not be assumed. Many experimental results from cuprates prepared by high-pressure oxygenation show Tc converging to a fixed value or continuing to slowly increase past the upper limit of the dome of p = 0.26–0.27, up to the maximum amounts of excess oxygen corresponding to p values of 0.3 to > 0.6. These reports have been met with disinterest or disregard. Our review shows that dome-breaking trends for Tc are, in fact, the result of careful, accurate experimental work on a large number of compounds. This behavior most likely mandates a revision of the theoretical basis for high-temperature superconductivity. That excess O atoms located in specific, metastable sites in the crystal, attainable only with extreme O chemical activity under HPO conditions, cause such a radical extension of the superconductivity points to a much more substantial role for the lattice in terms of internal chemistry and bonding.

Sederholm, Linda (ORCID:0000000172090509)↗

Yang-Lee edge singularity triggered entanglement transition

Here we show that a class of $\mathscr{PT}$ symmetric non-Hermitian Hamiltonians realizing the Yang-Lee edge singularity exhibits an entanglement transition in the long-time steady state evolved under the Hamiltonian. Such a transition is induced by a level crossing triggered by the critical point associated with the Yang-Lee singularity and hence is first order in nature. At the transition, the entanglement entropy of the steady state jumps discontinuously from a volume-law to an area-law scaling. We exemplify this mechanism using a one-dimensional transverse field Ising model with additional imaginary fields, as well as the spin-1 Blume-Capel model and the three-state Potts model. We further make a connection to the forced-measurement induced entanglement transition in a Floquet nonunitary circuit subject to continuous measurements followed by post-selections. Our results demonstrate a new mechanism for entanglement transitions in non-Hermitian systems harboring a critical point.

36 MATERIALS SCIENCE↗

Transition from an incommensurate spin density wave to a commensurate magnetic order in a triangular lattice compound Ho 2 PdAl 6 Ge 4

Rare-earth (RE) intermetallics on a triangular lattice are promising candidates for generating interesting magnetic phases due to the complex interplay between Ruderman-Kittel-Kasuya-Yoshida (RKKY) interaction and geometrical frustration. Here, in this work, we report the exotic magnetic structure of a layered compound Ho 2 PdAl 6 Ge 4 with triangular lanthanide nets. Magnetization and heat capacity measurements in zero magnetic field reveal two magnetic phase transitions at T N1 = 10.8 K and T N2 = 6.0 K. Neutron powder diffraction demonstrates a commensurate antiferromagnetic phase with k 1 = (0, 0, 1.5) below T N2 . With increasing temperature, another incommensurate vector appears and therefore, the magnetic structure of the intermediate state is identified as an unusual incommensurate spin density wave with two propagation vectors k 1 = (0, 0, 1.5) and k 2 = (0.0492, 0.0492, 1.5). The magnetic moments in the intermediate state rotate continuously and form an unusual S-shaped wave arrangement in the ab plane, sharing similarities with typical cycloid and helix magnetic orders. These results identify Ho 2 PdAl 6 Ge 4 as a candidate for exploring field-induced topological magnetic phases such as skyrmions, opening the way for further investigations on the family of RE 2 PdAl 6 Ge 4 materials.

36 MATERIALS SCIENCE↗

Nucleation and Growth of Blue Phase 3D Cubic Structure Under Continuously Changing Curved Boundary Conditions

The blue phase of liquid crystals (BPLCs) with a cubic lattice of disclination lines and 3D nanostructure enables the modulation of photonic bandgap thus casting them in the category of photonic crystals. Its unique nature promises applications in display technologies, electro‐optics, and sensors. To integrate these ordered materials into wearable devices a fundamental understanding of curvature, and spatial confinement is necessary. Although continuous confinement in flat geometries have been studied, confining curvature has shown to induce strong destabilization effects on the cubic structure and formation of topological defects, thereby deteriorating their optical performance. Moreover, limitations in controlling the curvature of droplets further hinder studies of nucleation and growth of BPLCs. Here, to address these challenges, micro‐scale patterned surfaces of concentric cylinders are exploited to systematically control curvatures. The impact of curvature on the confined BPLCs is revealed in terms of phase transition temperature, nucleation and growth, morphology, as well as phase transformation. This research offers valuable insights into the stability, and structural characteristics of BPLCs in adaptive photonic devices, paving the way for future advancements in flexible displays, sensors, and other technologies leveraging liquid crystal (LC) materials.

3D Cubic Structure↗