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NASA NTRS1998

Characterization of PVT Grown ZnSe by Low Temperature Photoluminescence

ZnSe, a II-VI semiconductor with a large direct band gap of 2.7 eV at room temperature and 2.82 eV at 10 K, is considered a promising material for optoelectric applications in the blue-green region of the spectrum. Photoemitting devices and diode laser action has been demonstrated as a result of decades of research. A key issue in the development of II-VI semiconductors is the control of the concentration of the various impurities. The II-VI semiconductors seem to defy the effort of high level doping due to the well known self compensation of the donors and the acceptors. A good understanding of roles of the impurities and the behavior of the various intrinsic defects such as vacancies, interstitials and their complexes with impurities is necessary in the development and application of these materials. Persistent impurities such as Li and Cu have long played a central role in the photoelectronic properties of many II-VI compounds, particularly ZnSe. The shallow centers which may promote useful electrical conductivity are of particular interest. They contribute the richly structured near gap edge luminescence, containing weak to moderate phonon coupling and therefore very accessible information about the energy states of the different centers. Significance of those residual impurities which may contribute such centers in II-VI semiconductors must be fully appreciated before improved control of their electrical properties may be possible. Low temperature photoluminescence spectroscopy is an important source of information and a useful tool of characterization of II-VI semiconductors such as ZnSe. The low temperature photoluminescence spectrum of a ZnSe single crystal typically consists of a broad band emission peaking at 2.34 eV, known as the Cu-green band, and some very sharp lines near the band gap. These bands and lines are used to identify the impurity ingredients and the defects. The assessment of the quality of the crystal based on the photoluminescence analysis is then possible. In this report we present the characterization of a ZnSe single crystal as grown by the physical vapor transport method, with special intention paid to the possible effects of the gravitational field to the growth of the crystal.

Wang, Ling Jun↗

NASA NTRS1991

An investigation of the effect of surface impurities on the adsorption kinetics of hydrogen chemisorbed onto iron

The goal was to develop an understanding of heterogeneous kinetic processes for those molecular species which produce gaseous hydrogen degradation of the mechanical properties of metallic structural materials. Although hydrogen degradation of metallic materials is believed to result from dissolved protonic hydrogen, the heterogeneous hydrogen interface transport processes often dominate the kinetics of the degradation process. The initial step in the interface transport process is the dissociative chemisorption of the molecular species at the metal surface followed by hydrogen absorption into and transport through the bulk. Modern advanced aerospace applications often require the use of structural materials in high pressure hydrogen environments at temperatures which range from low cryogenic temperatures to very high temperatures (1300 K and greater). Materials proposed for these applications, such as the titanium aluminides, beta-titanium alloys, nickel- and cobalt-based superalloys, molybdenum-rhenium alloys, beryllium, and various beryllides, need to possess a high degree of immunity from hydrogen induced degradation of mechanical properties. In the present program, the interaction of hydrogen with the surfaces of alpha-2 (Ti3Al) titanium aluminide, gamma (TiAl) titanium aluminide, and beryllium were studied. The interaction of low pressure hydrogen with gamma titanium aluminide and beryllium was found to be relatively weak, in the sense that adsorption leads to a low surface concentration of dissociated hydrogen, i.e., the chemisorption process is reversible at room temperature (300 K) for gamma titanium aluminide and the sticking coefficient for chemisorption is extremely small for beryllium. Hydrogen was found to interact readily with alpha-2 titanium aluminide to form a stable surface hydride at 300 K. These results correlate well with other recent studies which show that the mechanical properties for alpha-2 titanium aluminide are readily degraded in hydrogen while gamma titanium aluminide exhibits less degradation and beryllium essentially no degradation. The interaction of oxygen with the surface of these materials has been studied, also, in the present program.

Shanabarger, Mickey R.↗

NASA NTRS1995

Characterization of the transport properties of channel delta-doped structures by light-modulated Shubnikov-de Haas measurements

The transport properties of channel delta-doped quantum well structures were characterized by conventional Hall effect and light-modulated Shubnikov-de Haas (SdH) effect measurements. The large number of carriers that become available due to the delta-doping of the channel, leads to an apparent degeneracy in the well. As a result of this degeneracy, the carrier mobility remains constant as a function of temperature from 300 K down to 1.4 K. The large amount of impurity scattering, associated with the overlap of the charge carriers and the dopants, resulted in low carrier mobilities and restricted the observation of the oscillatory magneto-resistance used to characterize the two-dimensional electron gas (2DEG) by conventional SdH measurements. By light-modulating the carriers, we were able to observe the SdH oscillation at low magnetic fields, below 1.4 tesla, and derive a value for the quantum scattering time. Our results for the ratio of the transport and quantum scattering times are lower than those previously measured for similar structures using much higher magnetic fields.

Mena, R. A.↗

DOE OSTI2026

Simultaneous ELM suppression and divertor detachment via synergistic boron powder and neon injection in EAST

A novel approach for simultaneous power exhaust and edge-localized mode (ELM) control is presented in the Experimental Advanced Superconducting Tokamak discharges, which utilize an ITER-like tungsten divertor. Real-time injection of boron (B) powder and neon (Ne) gas overcomes their limitations encountered when used separately. Pure Ne seeding leads to a narrow operational window constrained by core impurity accumulation and H-mode to L-mode back transitions, while pure solid B injection (SBI) is insufficient for effective divertor cooling. In comparison, their combined use achieves a stable, stationary, ELM-suppressed H-mode with adequate power exhaust. This synergistic scenario features partial energy detachment at the outer divertor while maintaining good plasma confinement (H 98 ∼ 1) with minimal degradation. Two key features of this scenario are: (1) the SBI triggers a persistent Edge Harmonic Mode (EHM), which provides a crucial continuous particle transport channel, preventing Ne and tungsten/molybdenum accumulation without flushing out by ELM, and (2) the B + Ne mixture allows for active optimization of the radiated power profile. Core radiation can be reduced by substituting a portion of the Ne with B, leveraging their complementary non-coronal equilibrium radiation efficiencies. This combined B + Ne injection scheme presents a promising pathway toward integrated core-edge scenarios, offering the potential to minimize total impurity throughput while leveraging an actuator (powder injection) already being considered for ITER.

Boron↗

DOE OSTI2021

Modeling of small tungsten dust grains in EAST tokamak with NDS-BOUT ++

In order to investigate the transport of small dusts as well as their evolution property along their trajectories, the NDS module is developed under the BOUT++ framework, a highly desirable C++ code package to perform parallel plasma fluid simulations with an arbitrary number of equations in three-dimensional curvilinear coordinates. Due to the severe dust ablation in fusion plasmas, the dust size would decrease from micrometer to nanometer, resulting in impurities. Small dusts in the simulations here are specified as tungsten spheres with the radii on or below the order of submicrometer. The Rayleigh limit is included in the charging process when the dust is ablated to the droplet phase. The simulation results from the NDS module show that a 200 nm radius spherical tungsten dust originated from upper divertor region of EAST Tokamak is ablated completely due to the intense heating from the incoming plasma inside the core region, well consistent with the CCD footage of EAST shot # 81459. Furthermore it is found that the magnetic field dominates the dust transport when the dust radius is below 100 nm during the ablation along the trajectory. Our simulations predict that a 10 nm radius spherical tungsten dust injected from the inner midplane is well constrained by the magnetic field, and it reaches the inner divertor target with a velocity on the order of km/s.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

The dual role of iron in alkaline water electrolysis: A friend or a foe?

Trace iron (Fe) impurities pose a challenge in alkaline water electrolysis (AWE) and can significantly impact long-term performance, yet their comprehensive system-level effects remain poorly understood. Here, we present the mechanistic roles of Fe in AWE, using combined rotation disk electrode studies, zero-gap cell measurements, and durability tests up to 1,000 h. Fundamental electrochemistry shows that Fe deposition proceeds through a solution-mediated pathway, with dendritic growth triggered under specific mass-transport and potential conditions. In single-cell operation, Fe incorporation substantially enhances nickel (Ni)-based anode activity by forming highly active Ni-Fe oxyhydroxides, while cathodic Fe forms either thin films or dendrites, depending on potential, surface morphology, and electrolyte distribution. Although dendrites do not degrade hydrogen evolution performance up to 1,000 h, they reveal partial intrusion into the separator, indicating a potential durability risk. We identify five governing factors controlling Fe dendrite formation and provide design principles for impurity-resilient AWE systems.

Lyu, Xiang [ORNL] (ORCID:0000000208673248)↗

DOE OSTI2022

Enhanced Electron Correlation and Significantly Suppressed Thermal Conductivity in Dirac Nodal-Line Metal Nanowires by Chemical Doping

Enhancing electron correlation in a weakly interacting topological system has great potential to promote correlated topological states of matter with extraordinary quantum properties. Here, the enhancement of electron correlation in a prototypical topological metal, namely iridium dioxide (IrO 2 ), via doping with 3d transition metal vanadium is demonstrated. Single-crystalline vanadium-doped IrO 2 nanowires are synthesized through chemical vapor deposition where the nanowire yield and morphology are improved by creating rough surfaces on substrates. Vanadium doping leads to a dramatic decrease in Raman intensity without notable peak broadening, signifying the enhancement of electron correlation. The enhanced electron correlation is further evidenced by transport studies where the electrical resistivity is greatly increased and follows an unusual $\sqrt{T}$ dependence on the temperature (T). The lattice thermal conductivity is suppressed by an order of magnitude via doping even at room temperature where phonon-impurity scattering becomes less important. Density functional theory calculations suggest that the remarkable reduction of thermal conductivity arises from the complex phonon dispersion and reduced energy gap between phonon branches, which greatly enhances phase space for phonon–phonon Umklapp scattering. This work demonstrates a unique system combining 3d and 5d transition metals in isostructural materials to enrich the system with various types of interactions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Conformal maps of viscous electron flow in the Gurzhi crossover

Herein we investigate the impact of geometric constriction on the viscous flow of electron liquid through quantum point contacts. We provide analysis on the electric potential distribution given the setup of a slit configuration and use the method of conformal mapping to obtain analytical results. The potential profile can be tested and contrasted experimentally with the scanning tunneling potentiometry technique. We discuss intricate physics that underlies the Gurzhi effect, i.e., the enhancement of conductivity in the viscous flow, and compare results for different boundary conditions. In addition, we calculate the temperature dependence of the momentum relaxation time as a result of impurity assisted quasiballistic interference effects and discuss various correlational corrections that lead to the violation of Matthiessen's rule in the hydrodynamic regime. We caution that spatially inhomogeneous profiles of current in the Gurzhi crossover between Ohmic and Stokes flows might also appear in the nonhydrodynamic limit where nonlocality plays an important role. This conclusion is corroborated by calculation of dispersive conductivity in the weakly impure limit.

2-dimensional systems↗

DOE OSTI2024

Credible Criticality Safety Margin in the 30B Package with LEU+ UF 6 and Hypothetical Water Ingress

The commercial nuclear industry is pursuing advancements in fuel and reactor design that increase the uranium enrichment above 5 wt. % 235 U. These advancements will necessitate the ability to transport bulk quantities of UF 6 at increased enrichments. Currently, the 30B cylinder is the primary container used by the industry for UF 6 storage and transportation and has a long history of successful shipments. This container can support up to 2,277 kg of UF 6 at a maximum enrichment of 5 wt. % 235 U. Previous evaluations have assessed the potential impact of criticality safety for 30B transport at higher enrichments but assumed moderator intrusion would not require evaluation. Although current regulations allow for the exception of moderator intrusion for UF 6 packages through the design and quality control of the package content, this exception is limited to enrichments up to 5 wt. % 235 U. Thus, an investigation of moderator intrusion into a 30B cylinder should be performed. Moderator intrusion into a 30B cylinder is a unique condition for criticality safety evaluation in transportation because of the violent chemical reactions that occur between UF 6 and H 2 O. The resulting intrusion is strongly dependent on the breach size, breach location, breach interface solid/ullage of the UF 6 content, the UF 6 distribution (which is temperature dependent), and temperature/pressure conditions which are dynamic in accident conditions. Additionally, the complexity of the HF-UO 2 F 2 -H 2 O interface that occurs during the event can influence the potential solubility of uranium in the system, as well as influence the amount of UF 6 reaction with H 2 O. With the operating experience from Orano Federal Services LLC, the UF 6 chemical expertise from Oak Ridge National Laboratory (ORNL), and the criticality safety expertise from ORNL, this paper evaluates the neutronic conditions (i.e., k eff ) that apply the understood chemistry and experimental conditions that occur during moderator intrusion of a breached 30B cylinder under postulated accidents. This report examines the historical evaluations of UF 6 transport and expands these evaluations for the enrichments expected for nuclear industry advancement. These simulations primarily feature a homogeneous mixture of UF 6 and H 2 O as an infinite media system and as a sphere with water reflection given an impurity limit of 0.5 wt. % UF 6 . This report demonstrates that this H/U limit is valid up to 8 wt. % enrichment for both H 2 O and HF as the moderating mixture. The water-reflected homogeneous mixed spheres evaluated demonstrate the amount of safety margin applied by restricting the 30B cylinder impurity limit to 0.5 wt. %. Additionally, this report evaluates moderator ingress scenarios of a 30B cylinder. The 30B cylinder simulations vary the cylinder orientation, the mass of UF 6 in the system, the mass of H 2 O in the system, and how much H 2 O has reacted with UF 6 . The moderator ingress of a 30B cylinder was evaluated for the water-reflected homogeneous mixed spheres to demonstrate the amount of safety margin applied by restricting the 30B cylinder impurity limit to 0.5 wt. %. These simulations are standard practice and are independent of the UF 6 -H 2 O reaction. This work also explored more complex simulations that layer the H 2 O over the UF 6 , which incorporates the amount of reacted UF 6 as a separate layer and considers solubility limits of UO 2 F 2 in H 2 O as it is produced. This approach is intended to simulate the postulated event of a large hairline crack occurring on a submerged cylinder. Finally, this work considers the potential of H 2 O mixing into the UF 6 solid heterogeneously using a sponge-like model. The water ingress into the UF 6 is treated as random size spheres, and the reaction products form into a layer over the spheres.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Modeling of plasma beta effects on the island divertor transport in the standard configuration of W7-X

The influence of plasma beta effects on the edge plasma transport in the Wendelstein 7-X standard configuration is studied systematically by using EMC3-EIRENE combined with a 3D equilibrium code named HINT. The magnetic topology changes induced by plasma beta effects are significantly reflected in plasma transport behaviors and heat flux patterns on divertor targets. After validating the modeling strategy by comparisons with experimental data, the extended simulations for high performance plasmas show that the threshold separatrix density for accessing the power detachment is reduced in higher beta plasmas. Compared with the vacuum field case, the impurity radiation distributions with finite beta effects are modified in the magnetic island region. The divertor heat flux is distributed more evenly along the toroidal direction on the strike line at the vertical target. The strike line on the horizontal target moves towards the pumping gap with an increase in the plasma beta. In addition, the different pressure profiles with the same central beta also result in a modified heat flux pattern on the divertor targets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1993

An investigation of the effect of surface impurities on the adsorption kinetics of hydrogen chemisorbed onto iron

The goal of this program was to develop an understanding of heterogeneous kinetic processes for those molecular species which produce gaseous hydrogen degradation of the mechanical properties of metallic structural materials. Although hydrogen degradation of metallic materials is believed to result from dissolved protonic hydrogen, the heterogeneous hydrogen interface transport processes often dominate the kinetics of degradation. The initial step in the interface transport process is the dissociative chemisorption of the molecular species at the metal surface followed by hydrogen absorption into and transport through the bulk. The interaction of hydrogen with the surfaces of alpha-2(Ti3Al) titanium aluminide, gamma(TiAl) titanium aluminide, and beryllium were studied.

Shanabarger, Mickey R.↗

DOE OSTI2020

Quantitative nanoscale tracking of oxygen vacancy diffusion inside single ceria grains by in situ transmission electron microscopy

Oxygen vacancy formation and migration in ceria is critical to its electrochemical and catalytic properties in systems for chemical and energy transformation, but its quantification is rather challenging especially at atomic-scale because of disordered distribution. Here we report a rational approach to track oxygen vacancy diffusion in single grains of pure and Sm-doped ceria at -20 °C to 160 °C using in situ (scanning) transmission electron microscopy ((S)TEM). To create a gradient in oxygen vacancy concentration, a small region (~30 nm in diameter) inside a ceria grain is reduced to the C-type CeO 1.68 phase by the ionization or radiolysis effect of a high-energy electron beam. The evolution in oxygen vacancy concentration is then mapped through lattice expansion measurement using scanning nano-beam diffraction or 4D STEM at a spatial resolution better than 2 nm; this allows direct determination of local oxygen vacancy diffusion coefficients in a very small domain inside pure and Sm-doped ceria at different temperatures. Further, the activation energies for oxygen transport are determined to be 0.59, 0.66, 1.12, and 1.27 eV for pure CeO 2 , Ce 0.94 Sm 0.06 O 1.97 , Ce 0.89 Sm 0.11 O 1.945 , and Ce 0.8 Sm 0.2 O 1.9 , respectively, implying that activation energy increases due to impurity scattering. The results are qualitatively supported by density functional theory (DFT) calculations. In addition, our in situ TEM investigation reveals that dislocations impede oxygen vacancy diffusion by absorbing oxygen vacancies from the surrounding areas and pinning them locally. With more oxygen vacancies absorbed, dislocations show extended strain fields with local tensile zone sandwiched between the compressed ones. Therefore, dislocation density should be reduced in order to minimize the resistance to oxygen vacancy diffusion at low temperatures.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Experimental observation and integrated modelling of proton-beryllium fusion in He and D plasmas at JET

Validated integrated modelling of JET ITER-like wall experiments in which fusion performance is driven by reactions between fast ions and intrinsically present metal wall impurities is presented. A steady-state L-mode plasma with dominant proton-beryllium fusion and neutron yields of up to ≈ 6·10 13 s -1 is developed in He and D, via radiofrequency heating of a H minority. The fusion drive is unambiguously confirmed by the neutral particle analyser, fast ion loss detector, and γ-ray diagnostics. Experiments are analysed via an integrated modelling framework, developed to model the two-stage proton beryllium-fusion chain and produce high-fidelity fusion product source terms. The modelling chain comprises TRANSP and JETTO for plasma core modelling, LOCUST for full orbit product tracking and collisional slowing-down, DRESS to resolve two- and three-body fusion kinematics, and MCNP for neutron transport calculations. Modelling shows that the primary 9 Be(p,n) 9 B reaction is the dominant neutron emitter at naturally present concentrations of beryllium in these experiments. The yield contribution of secondary reactions between fusion products and beryllium, 9 Be(d,n) 10 B and 9 Be(α,n) 12 C, is found to be negligible. The proton-deuteron knock-on effect in D plasmas is modelled, which is calculated to contribute ≈ 25% to the total neutron yield. For both He and D discharges the total computed neutron rates match fission chamber (FC) measurements within the combined experimental and computational uncertainty, with an average discrepancy of ≈ ± 20%. Realistic proton-beryllium neutron sources are propagated through JET’s MCNP neutron transport model which shows that 235 U FCs’ response is sensitive to p–Be source changes, with up to ≈ 10% variation compared to a D–D neutron source. We show that the high-energy tail of the fast proton minority can be studied with multi-foil neutron activation. The framework is also applied to the study of interactions between fast protons and boron impurities, of relevance to ITER. We calculate that in JET conditions a significant alpha source with DT-like energies could be generated through 11 B(p, α)2α fusion, and detected via γ-emission in secondary interactions between fast alphas and boron. The work represents an important step towards validating predictive integrated modelling capabilities for non-standard fusion reactions.

JET↗

DOE OSTI2021

MBE growth and donor doping of coherent ultrawide bandgap AlGaN alloy layers on single-crystal AlN substrates

Single-crystal Aluminum Nitride (AlN) crystals enable the epitaxial growth of ultrawide bandgap Al(Ga)N alloys with drastically lower extended defect densities. Here, we report the plasma-MBE growth conditions for high Al-composition AlGaN alloys on single-crystal AlN substrates. An AlGaN growth guideline map is developed, leading to pseudomorphic Al x Ga 1–x N epitaxial layers with x ~0.6–1.0 Al contents at a growth rate of ~0.3 μm/h. These epitaxial layers exhibit atomic steps, indicating step flow epitaxial growth, and room-temperature band edge emission from ~4.5 to 5.9 eV. Growth conditions are identified in which the background impurity concentrations of O, C, Si, and H in the MBE layers are found to be very near or below detection limits. An interesting Si segregation and gettering behavior is observed at the epitaxial AlGaN/AlN heterojunction with significant implications for the formation and transport of 2D electron or hole gases. Well-controlled intentional Si doping ranging from ~2 × 10 17 to 3 × 10 19 atoms/cm 3 is obtained, with sharp dopant density transition profiles. In Si-doped Al 0.6 Ga 0.4 N epilayers, a room-temperature free electron concentration of ~3 × 10 19 /cm 3 , an electron mobility of ~27 cm 2 /V s, and an n-type resistivity of ~7.5 m Ω cm are obtained. Here, the implications of these findings on electronic and photonic devices on single-crystal AlN substrates are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Grain boundary widening controls siderite (FeCO3) replacement of limestone (CaCO3)

Abstract The microstructure of minerals and rocks can significantly alter reaction rates. This study focuses on identifying transport paths in low porosity rocks based on the hypothesis that grain boundary widening accelerates reactions in which one mineral is replaced by another (replacement reaction). We conducted a time series of replacement experiments of three limestones (CaCO 3 ) of different microstructures and solid impurity contents using FeCl 2 . Reacted solids were analyzed using chemical imaging, small angle X-ray and neutron scattering and Raman spectroscopy. In high porosity limestones replacement is reaction controlled and complete replacement was observed within 2 days. In low porosity limestones that contain 1–2% dolomite impurities and are dominated by grain boundaries, a reaction rim was observed whose width did not change with reaction time. Siderite (FeCO 3 ) nucleation was observed in all parts of the rock cores indicating the percolation of the solution throughout the complete core. Dolomite impurities were identified to act as nucleation sites leading to growth of crystals that exert force on the CaCO 3 grains. Widening of grain boundaries beyond what is expected based on dissolution and thermal grain expansion was observed in the low porosity marble containing dolomite impurities. This leads to a self-perpetuating cycle of grain boundary widening and reaction acceleration instead of reaction front propagation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1974

Testing for hydrogen environment embrittlement - Primary and secondary influences

A somewhat phenomological overview of the hydrogen embrittlement process, both internal as well as external, is presented in a effort to make more clear the type of parameters which must be considered in the selection of a test method and test procedure so that the resulting data may be meaningfully applied to real engineering structures. What are believed to be the three primary influences on the embrittlement process are considered - the original location and form of the hydrogen, the transport reactions involved in the transport of hydrogen from its origin to some point it can interact with the metal to cause embrittlement, and the embrittlement interaction itself. Additionally, a few of the large number of secondary influences on the embrittlement process are discussed, for example, the influence of impurity species in the environment, surface hydride films, and surface oxide films.

Nelson, H. G.↗

DOE OSTI2026

A New Shutdown Dose Rate Benchmark Problem for Representative Fusion Applications

Here, this work introduces a new benchmark problem for calculating shutdown dose rates (SDDRs) aimed at fusion reactor applications. The model is designed to represent a simplified version of a typical ITER port plug. The responses of interest include neutron flux, gamma flux, and gamma SDDR at 12 different locations scattered throughout the port. This article outlines the geometry specifications of the problem, provides material definitions for the components, specifies the required responses to be calculated, and presents the source definition information. The need for this benchmark arises from the limited availability of publicly accessible references, with only one benchmark representing the typical dimensions and materials found in fusion systems. This existing benchmark has been cited extensively, reflecting the demand within the scientific community to test both established and novel workflows for SDDR calculations. However, since its presentation at a conference in 2011, the results have become increasingly well known. Moreover, the absence of formal publication and peer review has led to the details of this benchmark being extracted from secondary sources, such as subsequent studies that reference it. As a result, analysts are left with significant flexibility in interpreting the key parameters, which can be adjusted to account for unknown systematic errors, ultimately reproducing the already well-known responses. This new benchmark serves as an updated version of that earlier work, with the aim of providing a more reliable description of the materials and their impurities, which is crucial for assessing activation and subsequent gamma emission. Additionally, it seeks to provide a geometry that more closely represents an ITER port plug. The improvements in the problem definition will lead to a more reproducible benchmark problem, while also presenting the radiation transport community with a completely new challenge. The results will be published in a future article to allow analysts adequate time to analyze this problem independently.

Benchmark↗

DOE OSTI2023

Quantum Monte Carlo Method in the Steady State

We present a numerically exact steady-state inchworm Monte Carlo method for nonequilibrium quantum impurity models. Rather than propagating an initial state to long times, the method is directly formulated in the steady state. This eliminates any need to traverse the transient dynamics and grants access to a much larger range of parameter regimes at vastly reduced computational costs. We benchmark the method on equilibrium Green’s functions of quantum dots in the noninteracting limit and in the unitary limit of the Kondo regime. We then consider correlated materials described with dynamical mean field theory and driven away from equilibrium by a bias voltage. We show that the response of a correlated material to a bias voltage differs qualitatively from the splitting of the Kondo resonance observed in bias-driven quantum dots.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗