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At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Reduction of defect generation and development of sinks at nanocluster boundary in oxide dispersion-strengthened steel

The radiation resistance mechanisms of nanoclusters (NCs) in oxide dispersion-strengthened (ODS) steels have been investigated. Molecular dynamics simulation has been used to investigate defect generation during the primary damage state of a displacement cascade in ODS steels for NCs of various radii and a range of primary knock-on atom (PKA) energies. Y 2 O 3 NCs considerably enhance the radiation resistance of ODS steels by reducing the peak defect generation during the cascade within the Fe matrix. The NC also affects the morphology of the collision cascades, depending on PKA energy. At lower energies, the NC’s outer circumference act as a cessation point forming a dampened shockwave compared to a pure Fe system. At higher energies, the PKA energy is able to transfer through the NC, thus causing two smaller shockwaves in the Fe matrix. Along with the alteration of the cascade morphology, the NC boundary acts as a strong defect sink to absorb defects and defect clusters, leading to significant recombination of interstitials and vacancies away from the NC. The interfacial energy of the NCs with the Fe matrix increases with increasing diameter of the oxide NCs. The evolution of the NC is tracked through the primary damage state of a cascade, and the effects of ballistic dissolution play a key role in this evolution, most evident in the 2 nm NC.

Oxides↗
DOE OSTI2018

Linearized Boltzmann-Langevin model for heavy quark transport in hot and dense QCD matter

In relativistic heavy-ion collisions, the production of heavy quarks at large transverse momenta is strongly suppressed compared to proton-proton collisions. In addition, an unexpectedly large azimuthal anisotropy was observed for the emission of charmed hadrons in noncentral collisions. Both observations pose challenges to the theoretical understanding of the coupling between heavy quarks and the quark-gluon plasma produced in these collisions. Transport models for the evolution of heavy quarks in a QCD medium offer the opportunity to study these effects; two of the most successful approaches are based on the linearized Boltzmann transport equation and the Langevin equation. In this work, we develop a hybrid transport model that combines the strengths of both of these approaches: Heavy quarks scatter with medium partons using matrix-elements calculated in perturbative QCD, while between these discrete hard scatterings they evolve using a Langevin equation with empirical transport coefficients to capture the nonperturbative soft part of the interaction. With the hybrid transport model coupled to a state-of-the-art event-by-event bulk evolution model based on 2+1D relativistic viscous fluid dynamics, we study the azimuthal anisotropy and nuclear modification factor of heavy quarks in Pb+Pb collisions at √s = 5.02 TeV. The parameters related to heavy-flavor transport are calibrated using a Bayesian analysis comparing them to available D -meson and B -meson data at the Large Hadron Collider. Lastly, using the calibrated model, we study the implications on heavy-flavor transport properties and predict observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Statistical evaluation of microscale stress conditions leading to void nucleation in the weak shock regime

Here, we investigate the heterogeneity of the stress state driven by anisotropic deformation response at the single crystal level through five statistical volume element (SVE) calculations of polycrystalline BCC tantalum. This work focuses on grain boundaries as a prominent material defect type prone to void nucleation based upon experimental observations of predominantly intergranular void nucleation in this material. The SVEs are constructed to be statistically representative of larger volumes of material and are meshed such that mean and standard deviation of grain size and orientation information is reconstructed. The computational meshes feature hexahedral (brick) elements and smooth conformal grain boundaries where significant stress concentration is known to occur, a tail effect of interest in the extreme events process of dynamic ductile damage. An existing micromechanical crystallographic plasticity model shown to capture the single crystal behavior of BCC tantalum well is used to perform the polycrystal calculations. The model includes representation of the non-Schmid effect of non-planar screw dislocation kinetics in tantalum. A three-dimensional stress state time profile predicted by damage modeling of a flyer plate impact experiment is applied as boundary conditions to each SVE. Resulting grain boundary stress state statistics are strongly non-Gaussian. Significant structural evolution is observed within the compressive hold before unloading into tension in the stress profile. Strong angular dependence of grain boundary traction magnitude with shock direction is observed. Non-Schmid effects continue to suggest their influence on propensity of microstructural defect types to nucleate voids. A general void nucleation criterion is proposed using probability theory. The general framework is specified to polycrystalline BCC tantalum in the weak shock regime to include the SVE calculations and literature molecular dynamics calculations of grain boundary void nucleation strength. Probability density functions (PDFs) are used to describe the interaction between the local stress state heterogeneity and the distributed grain boundary void nucleation strength state. A causation entropy maximization procedure removes the requirement for ad hoc selection of a PDF functional form and provides a rigorous procedure for data-based PDF determination. The resulting physically informed PDF describes the spatial appearance frequency of nucleated voids as a function of applied macroscale pressure. Lower length scale physics are thus packaged in a precise and computationally efficient way to provide computational plasticity insight to macroscale dynamic ductile damage models.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Operando Structure Determination of Cu and Zn on Supported MgO/SiO 2 Catalysts during Ethanol Conversion to 1,3-Butadiene

Electronic structure and reactivity of Cu- and Zn-promoted wet kneaded MgO/SiO 2 catalysts was interrogated during ethanol reaction to 1,3-BD. A multimodal nature of characterization, including in situ or operando X-ray, electron, light spectroscopies and steady state reactivity measurements demonstrated critical new information on the temporal evolution of the catalyst active sites including key measurements performed operando using synchrotron source (EXAFS and XANES). In situ DRIFT spectroscopy allowed to decouple the aldol condensation and dehydrogenation reactive steps due to the promotion with enhanced ability to carry out aldol condensation, as correlated with the steady state reactivity experiments . In situ UV-Vis spectroscopy presented a complex picture of the adsorbates with π- π* electronic transitions due to the allylic cations, cyclic or aromatic species while also suggesting oligomeric CuO species were formed. Operando X-ray measurements combined with ab initio multiple scattering modelling performed as a function of temperature identified a new transient intermediate assigned to a 4-fold coordinate Cu species that was key leading to increase in Cu-Cu pair number. For the first time, two types of Zn pairs, namely Zn-O and Zn-Mg, were identified during X-ray analysis under operating conditions. With Zn nearly 6-coordinated when in the vicinity of Mg while Zn-O species coordinated to nearly 4 nearest neighbors. The data suggest that such supported catalyst deactivation might proceed not only via carbon coking mechanism but also through the dispersed Cu site diffusion and growth due to the nearest neighbor oxygen atoms loss. The results presented suggest intermediates for segregation/deactivation mechanisms for a broader set of supported Cu and Zn catalysts used for alcohol upgrading catalytic reactions.

1,3-butadiene↗
DOE OSTI2022

Classical and quantum evolution in a simple coherent neutrino problem

The extraordinary neutrino flux produced in extreme astrophysical environments like the early Universe, core-collapse supernovae and neutron star mergers may produce coherent quantum neutrino oscillations on macroscopic length scales. The Hamiltonian describing this evolution can be mapped into quantum spin models with all-to-all couplings arising from neutrino-neutrino forward scattering. To date many studies of these oscillations have been performed in a mean-field limit where the neutrinos time evolve in a product state. In this paper we examine a simple two-beam model evolving from an initial product state and compare the mean-field and many-body evolution. The symmetries in this model allow us to solve the real-time evolution for the quantum many-body system for hundreds or thousands of spins, far beyond what would be possible in a more general case with an exponential number (2 N ) of quantum states. We compare mean-field and many-body solutions for different initial product states and ratios of one- and two-body couplings, and find that in all cases in the limit of infinite spins the mean-field (product state) and many-body solutions coincide for simple observables. This agreement can be understood as a consequence of the fact that the typical initial condition represents a very local but dense distribution about a mean energy in the spectrum of the Hamiltonian. We explore quantum information measures like entanglement entropy and purity of the many-body solutions, finding intriguing relationships between the quantum information measures and the dynamical behavior of simple physical observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Final DOE-ASR Report for the Project “Advancing our Understanding and the Remote Sensing of Ice Clouds”

This project has evolved during its execution, and what follows are the key project findings. This project has arguably provided the first global view of how cirrus cloud (defined as having cloud base temperature T < 235 K) nucleation physics (evaluated through satellite retrievals of ice particle number concentration Ni, effective diameter De and ice water content IWC) evolves with the seasons for a given temperature, latitude zone and surface type (e.g. ocean vs. land), based on a new satellite remote sensing method developed for this project. The retrieval method is unique in that it is very sensitive to the small ice crystals that govern the number concentration Ni, allowing Ni to be retrieved. The method currently samples single-layer cirrus clouds having visible optical depth ranging from about 0.3 to 3.0, using co-located observations from the Infrared Imaging Radiometer (IIR) and from the CALIOP (Cloud and Aerosol Lidar with Orthogonal Polarization) lidar aboard the CALIPSO (Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation) polar orbiting satellite, employing IIR channels at 10.6 μm and 12.05 μm. Retrievals of Ni are primarily used to estimate the cirrus cloud formation mechanism; that is, either homo- or heterogeneous ice nucleation (henceforth hom and het). This is possible since, in general, hom produces more than an order of magnitude more ice crystals than does het. Thus the retrievals provide insight on how these mechanisms change with the seasons for a given latitude zone or region, based on the years 2008 and 2013. Using a conservative criterion for hom cirrus, on average, the sampled cirrus clouds formed through hom occur about 43% of the time in the Arctic and 50% of the time in the Antarctic, and during winter at mid-latitudes in the Northern Hemisphere, hom cirrus occur 37% of the time. Elsewhere (and during other seasons in the Northern Hemisphere mid-latitudes), this hom cirrus fraction is lower, and it is lowest in the tropics. Thus, the microphysical properties of cirrus clouds in the Polar Regions are much different than they are in the tropics; something unknown prior to this study. Moreover, the frequency of cirrus cloud occurrence in the Polar Regions varies strongly with season, peaking during winter in the Arctic and during spring in the Antarctic. Considering these seasonal changes in microphysics and inferred cloud coverage, this leads us to speculate that the buildup of Arctic cirrus during winter may significantly contribute to tropospheric heating in that region, possibly affecting winter jet-stream dynamics and mid-latitude weather patterns through the thermal-wind balance relationship. This cirrus cloud research provides essential guidance for realistically representing cirrus clouds in climate models; guidance previously unavailable. For example, mid-latitude hom cirrus were widespread during winter over or nearby mountainous terrain, evidently due to mountain-induced waves that produce strong updrafts at cirrus cloud levels. The treatment of turbulent mountain stress and gravity waves will likely need to be improved in climate models in order to adequately represent cirrus clouds outside the tropics. Another goal of this project was to develop a ground-based 94-GHz radar retrieval for winter snowstorms, based on (1) an improved analytical framework describing the interaction of radiation from radar with snowfall and (2) the development of a steady-state snow growth model that predicts the height-evolution of the ice particle size distribution through ice particle growth by vapor diffusion, aggregation and riming (i.e. the growth of snow through collisions with supercooled cloud droplets). Although activities (1) and (2) were completed, there was insufficient time to test and finalize the radar retrieval scheme. However, activity (2) provided a new method for relating ice particle mass “m” and projected area “A” to the ice particle maximum dimension “D”. The ice cloud microphysical processes (which determine ice cloud radiative properties) in climate models are parameterized in terms of these m-D and A-D relationships. By improving these relationships, the ice cloud radiative properties in Community Atmosphere Model version 5, or CAM5 (an atmosphere global climate model, or GCM) were improved. Student funding from the University of Nevada, Reno, was combined with funds from this project to conduct some basic research on the mechanism of the North American monsoon, or NAM. Federal research on the NAM has dwindled since 2006, but atmospheric soundings taken during research vessel cruises in the Gulf of California (GC) during the North American Monsoon Experiment (NAME) were used to reveal a likely mechanism that explains the relationship between an intrusion of tropical warm water into the GC during late spring-early summer and the onset of relatively heavy NAM rainfall in northwest Mexico and the southwestern United States. These soundings, combined with reanalysis data, satellite sea surface temperatures and satellite measurements of outgoing longwave radiation were used to develop and provide evidence for a planetary-scale NAM mechanism. As far as we know, no other physical explanation has been offered for the spring-summer evolution of the NAM system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Time Evolution of the Macroscopic Characteristics of a Thin Current Sheet in the Course of Its Formation in the Earth’s Magnetotail

A numerical model is developed that allows tracing the time evolution of a current sheet from a relatively thick current configuration with isotropic distributions of the pressure and temperature in an extremely thin current sheet, which plays a key role in geomagnetic processes. Such a configuration is observed in the Earth’s magnetotail in the stage preceding a large-scale geomagnetic disturbance (substorm). Thin current sheets are reservoirs of the free energy released during geomagnetic disturbances. The time evolution of the components of the pressure tensor caused by changes in the structure of the current sheet is investigated. It is shown that the pressure tensor in the current sheet evolves in two stages. In the first stage, a current sheet with a thickness of eight to ten proton Larmor radii forms. This stage is characterized by the plasma drift toward the current sheet and the Earth and can be described in terms of the Chu–Goldberger–Low approximation. In the second stage, an extremely thin current sheet with an anisotropic plasma pressure tensor forms, due to which the system is maintained in an equilibrium state. Estimates of the characteristic time of the system evolution agree with available experimental data.

58 GEOSCIENCES↗
NASA NTRS2006

Chance of Necessity: Modeling Origins of Life

The fundamental nature of processes that led to the emergence of life has been a subject of long-standing debate. One view holds that the origin of life is an event governed by chance, and the result of so many random events is unpredictable. This view was eloquently expressed by Jacques Monod in his book Chance or Necessity. In an alternative view, the origin of life is considered a deterministic event. Its details need not be deterministic in every respect, but the overall behavior is predictable. A corollary to the deterministic view is that the emergence of life must have been determined primarily by universal chemistry and biochemistry rather than by subtle details of environmental conditions. In my lecture I will explore two different paradigms for the emergence of life and discuss their implications for predictability and universality of life-forming processes. The dominant approach is that the origin of life was guided by information stored in nucleic acids (the RNA World hypothesis). In this view, selection of improved combinations of nucleic acids obtained through random mutations drove evolution of biological systems from their conception. An alternative hypothesis states that the formation of protocellular metabolism was driven by non-genomic processes. Even though these processes were highly stochastic the outcome was largely deterministic, strongly constrained by laws of chemistry. I will argue that self-replication of macromolecules was not required at the early stages of evolution; the reproduction of cellular functions alone was sufficient for self-maintenance of protocells. In fact, the precise transfer of information between successive generations of the earliest protocells was unnecessary and could have impeded the discovery of cellular metabolism. I will also show that such concepts as speciation and fitness to the environment, developed in the context of genomic evolution also hold in the absence of a genome.

Pohorille, Andrew↗
DOE OSTI2019

Features of the IP-Glasma

We discuss differences between the IP-Glasma model and typical wounded-nucleon model like initial conditions. We point out that the IP-Glasma initial state is more compact in the transverse plane and produces a significant initial flow, both of which contribute to an increased radial flow in the subsequent hydrodynamic evolution. A larger bulk viscosity, compared to calculations that use other initial state models, is required to compensate for these effects and find agreement with experimental data. We further demonstrate the importance of the initial momentum anisotropy of the glasma for anisotropy measures in small collision systems such as p+Pb.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Pathways for Tamil Nadu’s Electric Power Sector: 2020 - 2030

This report is part one of a two-part series that represents a year-long collaboration with the Tamil Nadu Generation and Distribution Corporation Limited (TANGEDCO) and Tamil Nadu Transmission Corporation Limited (TANTRANSCO) on power sector planning. This Pathways for Tamil Nadu’s Electric Power Sector 2020-2030 report outlines NREL’s work with TANGEDCO's electricity sector planning department to develop a model of the State power system and evaluate multiple scenarios of system evolution given resource constraints, costs of technologies, and power sector policies. A broad stakeholder group comprised of TANGEDCO leadership, developers, regulators, and researchers from within the power sector community in Tamil Nadu helped to guide the main objectives of the study and provided technical feedback to the research team. The outcomes of this effort include multiple pathways for power sector growth to 2030 and a robust model of Tamil Nadu's power system that can be used to continually analyze the impact of new policies, regulations, or system changes. The second report in this series will build on the bulk system analysis by focusing on the rapidly transforming distribution network in the State. The report will outline a framework developed by NREL and TANGEDCO's distribution utility to quickly and accurately analyze the impacts of integrating renewable energy onto Tamil Nadu's distribution system. Together these studies help to prepare Tamil Nadu for a rapidly transforming power system.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS2017

Mapping the Iron Oxidation State in Martian Meteorites

Several types of Martian igneous meteorites have been identified: clinopyroxenites (nakhlites), basaltic shergottites, peridotitic shergottites, dunites (chassignites) and orthopyroxenites [1,2]. In order to constrain the heterogeneity of the Martian mantle and crust, and their evolution through time, numerous studies have been performed on the iron oxidation state of these meteorites [3,4,5,6,7,8,9]. The calculated fO2 values all lie within the FMQ-5 to FMQ+0.5 range (FMQ representing the Fayalite = Magnetite + Quartz buffer); however, discrepancies appear between the various studies, which are either attributed to the choice of the minerals/melts used, or to the precision of the analytical/calculation method. The redox record in volcanic samples is primarily related to the oxidation state in the mantle source(s). However, it is also influenced by several deep processes: melting, crystallization, magma mixing [10], assimilation and degassing [11]. In addition, the oxidation state in Martian meteorites is potentially affected by several surface processes: assimilation of sediment/ crust during lava flowing at Mars' surface, low temperature micro-crystallization [10], weathering at the surface of Mars and low temperature reequilibration, impact processes (i.e. high pressure phase transitions, mechanical mixing, shock degassing and melting), space weathering, and weathering on Earth (at atmospheric conditions different from Mars). Decoding the redox record of Martian meteorites, therefore, requires large-scale quantitative analysis methods, as well as a perfect understanding of oxidation processes.

Martin, A. M.↗
DOE OSTI2025

Onset of Constituent Quark Number Scaling in Heavy-Ion Collisions at RHIC

Partonic collectivity is one of the necessary signatures for the formation of quark-gluon plasma in high-energy nuclear collisions. Number of constituent quarks (NCQ) scaling has been observed for hadron elliptic flow 𝑣2 in top energy nuclear collisions at the Relativistic Heavy Ion Collider and the LHC, and this has been theoretically suggested as strong evidence for partonic collectivity. In this Letter, a systematic analysis of 𝑣 2 of 𝜋 ± , 𝐾 ± , 𝐾$^{0}_{𝑆}$, 𝑝, and Λ in Au+Au collisions at $\sqrt{s_{NN}}$ = 3.2, 3.5, 3.9, and 4.5 GeV, with the STAR experiment at the Relativistic Heavy Ion Collider, is presented. NCQ scaling is markedly violated at 3.2 GeV, consistent with a hadronic-interaction dominated equation of state. However, as the collision energy increases, a gradual evolution to NCQ scaling is observed. In conclusion, this beam-energy dependence of 𝑣 2 for all hadrons studied provides evidence for the onset of dominant partonic interactions by $\sqrt{s_{NN}}$ = 4.5 GeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Manipulate the Electronic and Magnetic States in NiCo 2 O 4 Films through Electric-Field-Induced Protonation at Elevated Temperature

Ionic-liquid-gating- (ILG-) induced proton evolution has emerged as a novel strategy to realize electron doping and manipulate the electronic and magnetic ground states in complex oxides. While the study of a wide range of systems (e.g., SrCoO 2.5 , VO 2 , WO 3 , etc.) has demonstrated important opportunities to incorporate protons through ILG, protonation remains a big challenge for many others. Furthermore, the mechanism of proton intercalation from the ionic liquid/solid interface to whole film has not yet been revealed. Here, with a model system of inverse spinel NiCo 2 O 4 , an increase in system temperature during ILG forms a single but effective method to efficiently achieve protonation. Moreover, the ILG induces a novel phase transformation in NiCo 2 O 4 from ferrimagnetic metallic into antiferromagnetic insulating with protonation at elevated temperatures. Finally, this study shows that environmental temperature is an efficient tuning knob to manipulate ILG-induced ionic evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A mathematical model of solid-state dewetting of barium thin films on W (112)

Solid state dewetting occurs when a thin solid film is heated. The temperature of dewetting depends on the thickness of the film; dewetting can be observed in the range of 1/3 to 1/2 of the bulk melting temperature. While remaining solid, the film behaves in a manner similar to liquids dewetting and agglomerating to forming islands or droplets. One of the possible mechanisms is the conversion of a metastable thin film geometry into a more stable form. Heating the metastable film gives the film atoms higher mobility, and the films retract, dewetting the surface. This atomic motion can be restricted due to surface anisotropy. Herein we present in situ emission microscopy observations of barium thin films deposited onto W (112) by thermal evaporation. From the modeling viewpoint, the evolution of the film in this system could be divided in four stages: (i) the nucleation and growth of the thin film as a simply connected region; (ii) formation of droplets/islands/hillocks; (iii) nucleation of holes; (iv) evolution of the components of the disconnected film to their equilibrium state. We present a continuum model that is qualitatively consistent with the evolution of the film observed at the initial stage of the experiment and discuss the later stages of the evolution of surface structures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nonempirical Prediction of the Length-Dependent Ionization Potential in Molecular Chains

The ionization potential of molecular chains is well-known to be a tunable nanoscale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurately predict the ionization potential in the small molecule limit and in the solid-state limit, but for intermediate, nanosized systems prediction of the evolution of the electronic structure between the two limits is more difficult. Recently, optimal tuning of range-separated hybrid functionals has emerged as a highly accurate method for predicting ionization potentials. This was first achieved for molecules using the ionization potential theorem (IPT) and more recently extended to solid-state systems, based on an ansatz that generalizes the IPT to the removal of charge from a localized Wannier function. Here, we study one-dimensional molecular chains of increasing size, from the monomer limit to the infinite polymer limit using this approach. By comparing our results with other localization-based methods and where available with experiment, we demonstrate that Wannier-localization-based optimal tuning is highly accurate in predicting ionization potentials for any chain length, including the nanoscale regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Asteroid Impacts, Microbes, and the Cooling of the Atmosphere

Earth's surface temperature constrained microbial evolution, according to Schwartzman et al. (1993). Their hypothesis states that the maximal temperature that extant organisms of a given type tolerate is the surface temperature occurring when that type of organism arose. Schwartzman and his colleagues concluded that the temperature changed from 100 C to 50 C between 3.75 billion years ago (BYA) and 1 BYA. These temperatures are consistent with those derived from oxygen isotope ratios in ancient sediments (Karhu and Epstein 1986, Knauth and Lowe 1978). The 100 C surface temperature they derive for 3.75 BYA is also the same as Earth's surface temperature 4.4 BYA (Kosting and Ackerman 1986). In this article, we address the cause of the delay in surface cooling until 3.75 BYA, and we explore the implications for microbial evolution of a high temperature on early Earth. We propose that three effects of the early heavy bombardment of Earth by asteroids and comets, until 3.8 BYA, could have delayed onset of surface cooling.

Oberbeck, Verne R.↗
DOE OSTI2015

Unified description of superconducting pairing symmetry in electron-doped Fe-based-122 compounds

Here, the pairing symmetry is examined in highly electron-doped Ba (Fe 1-x Co x As) 2 and A y Fe 2 Se 2 (with A = K, Cs) compounds, with similar crystallographic and electronic band structures. Starting from a phenomenological two-orbital model, we consider nearest-neighbor and next-nearest-neighbor intraorbital pairing interactions on the Fe square lattice. In this model, we find a unified description of the evolution from s ± -wave pairing (2.0 < n ≲ 2.4) to d-wave pairing (2.4 ≲ n ≲ 2.5) as a function of electron filling. In the crossover region, a time-reversal symmetry breaking s ± + id pairing state emerges. This minimal model offers an overall picture of the evolution of superconductivity with electron doping for both s ± -wave and d-wave pairings, as long as the dopants only play the role of a charge reservoir. However, the situation is more complicated for Ba (Fe 1-x Co x As) 2 . A real-space study further shows that when the impurity scattering effects of Co dopants are taken into account, the superconductivity is completely suppressed for n > 2.4. This preempts any observation of d-wave pairing in this compound, in contrast to A y Fe 2 Se 2 with 0.8 < y < 1.0.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗