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DOE OSTI2021

Understanding Cu incorporation in the Cu 2x Hg 2-x GeTe 4 structure using resonant x-ray diffraction

The ability to control carrier concentration based on the extent of Cu solubility in the Cu 2x Hg 2-x GeTe 4 alloy compound (where 0 ≤ x ≤ 1) makes Cu 2x Hg 2-x GeTe 4 an interesting case study in the field of thermoelectrics. While Cu clearly plays a role in this process, it is unknown exactly how Cu incorporates into the Cu 2x Hg 2-x GeTe 4 crystal structure and how this affects the carrier concentration. In this work, we use a combination of resonant energy x-ray diffraction (REXD) experiments and density functional theory (DFT) calculations to elucidate the nature of Cu incorporation into the Cu 2x Hg 2-x GeTe 4 structure. REXD across the Cu k edge facilitates the characterization of Cu incorporation in the Cu 2x Hg 2-x GeTe 4 alloy and enables direct quantification of antisite defects. Here, we find that Cu substitutes for Hg at a 2:1 ratio, wherein Cu annihilates a vacancy and swaps with a Hg atom. DFT calculations confirm this result and further indicate that the incorporation of Cu occurs preferentially on one of the z = 1/4 or z = 3/4 planes before filling the other plane. Furthermore, the amount of Cu Hg antisite defects quantified by REXD was found to be directly proportional to the experimentally measured hole concentration, indicating that the Cu Hg defects are the driving force for tuning carrier concentration in the Cu 2x Hg 2-x GeTe 4 alloy. The link uncovered here between crystal structure, or more specifically antisite defects, and carrier concentration can be extended to similar cation-disordered material systems and will aid the development of improved thermoelectric and other functional materials through defect engineering.

36 MATERIALS SCIENCE↗

DOE OSTI2017

First-Principles Simulations of Functional Materials for Energy Conversion

Computational modeling has become a very effective approach in predicting properties of materials, and in designing functional materials with targeted structural, thermal, or optical properties. Many electronic structure methods have been developed, including density functional theory. Among them, DFT has been widely used in physics and materials science because it is computationally cheaper than other methods but still gives desired accuracy. It also provides a good starting point for higher levels of theory, such as many-body perturbation theory and quantum Monte Carlo. In parallel to these electronic structure method developments, a dramatic increase in computing capabilities over the last decade has enabled large-scale electronic structure calculations to address leading-edge materials science problems. In particular, with Theta at the Argonne Leadership Computing Facility (ALCF), our early science project investigated large-scale nanostructured materials for energy conversion and storage using two open-source electronic structure codes Qbox (http://qboxcode.org) and WEST (http://west-code.org). Qbox is an ab-initio molecular dynamics code based on plane wave DFT, and WEST is a post-DFT code for excited state calculations within many-body perturbation theory.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Atomistic Studies of Individual Impurities and Impurity Complexes in III-V Semiconductors. Final report

The central hypothesis of our investigation is that reduced symmetries significantly influence the properties of individual impurities and impurity complexes in semiconductors. To disentangle the properties of the local environments of these impurities and impurity complexes from the behavior of an ensemble of impurities, at U. Iowa we performed theoretical calculations of specific local environments and developed the theoretical technology to calculate spin and charge transport through those local environments, in which the contact is a localized probe (scanning tunneling microscopy tip). These calculations were designed to be brought into comparison with experimental measurements made by Prof. Gupta’s group at Ohio State University. The principal environment that we focused on is the (110) surface of GaAs and other III-V semiconductors, because pristine surfaces can be revealed through a natural cleavage plane. We studied how the p-d hybridization of transition-metal dopants is influenced by the energetic location and the local environment’s symmetry-breaking of the d levels, and how the 4f-shell states of rare earth impurities couple to the surroundings. We calculated long-distance properties using tight-binding (linear combination of atomic orbitals, LCAO) Green’s function methods. The spin character of the dopants is often coherent on the time-scale of electronic transport through the region, and so correlations of the spin character of a dopant with that of a spinpolarized STM tip, or another dopant in the vicinity, can influence the measured conductivity from STM. We constructed a robust theory for these effects that can be used to describe quantitatively the measurements made by spin-polarized STM.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Enhancing Charge Transport of 2D Perovskite Passivation Agent for Wide-Bandgap Perovskite Solar Cells Beyond 21%

The replacement of a small amount of organic cations with bulkier organic spacer cations in the perovskite precursor solution to form a 2D perovskite passivation agent (2D-PPA) in 3D perovskite thin films has recently become a promising strategy for developing perovskite solar cells (PSCs) with long-term stability and high efficiency. However, the long, bulky organic cations often form a barrier, hindering charge transport. In this study, for the first time, 2D-PPA engineering based on wide-bandgap (~1.68?eV) perovskites are reported. Pentafluorophenethylammonium (F5PEA+) is introduced to partially replace phenylethylammonium (PEA+) as the 2D-PPA, forming a strong noncovalent interaction between the two bulky cations. The charge transport across and within the planes of pure 2D perovskites, based on mixed ammoniums, increases by a factor of five and three compared with that of mono-cation 2D perovskites, respectively. The perovskite films based on mixed-ammonium (F5PEA+-PEA+) 2D-PPA exhibit similar surface morphology and crystal structure, but longer carrier lifetime, lower exciton binding energy, less trap density and higher conductivity, in comparison with those using mono-cation (PEA+) 2D-PPA. The performance of PSCs based on mixed-cation 2D-PPA is enhanced from 19.58% to 21.10% along with improved stability, which is the highest performance for reported wide-bandgap PSCs.

14 SOLAR ENERGY↗

DOE OSTI2021

Investigation of δ zirconium hydride morphology in a single crystal using quantitative phase field simulations supported by experiments

In light water nuclear reactors, waterside corrosion of the cladding material leads to the production of hydrogen, a fraction of which is picked up by the zirconium cladding and precipitates into brittle hydride particles. These nanoscale hydride particles aggregate into mesoscale hydride clusters. The principal stacking direction of the nanoscale hydrides precipitated in the cladding tube changes from circumferential in the absence of applied stress to radial under circumferential applied stress. A quantitative phase field model has been developed to predict the hydride morphology observed experimentally and identify the mechanisms responsible for nanoscale hydride stacking. The model focuses on nanoscale hydride precipitation in a single zirconium grain with a detailed description of the anisotropic elastic contribution. The model predictions concerning the shape, orientation, and stacking behavior of nanoscale hydride are analyzed and compared with experimental observations. The model accurately accounts for the experimentally observed elongated nanoscale hydride shape and the stacking of hydrides along the basal plane of the hexagonal zirconium matrix. When investigating the role of applied stress in hydride morphology, the model challenges some of the mechanisms previously proposed to explain hydride reorientation. Finally, although hydride reorientation has been hypothesized to be caused by a change in nanoscale hydride shape, the current study shows that these mechanisms are unlikely to occur.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Compressibility effects in the shear layer over a rectangular cavity

we studied the influence of compressibility on the shear layer over a rectangular cavity of variable width in a free stream Mach number range of 0.6–2.5 using particle image velocimetry data in the streamwise centre plane. As the Mach number increases, the vertical component of the turbulence intensity diminishes modestly in the widest cavity, but the two narrower cavities show a more substantial drop in all three components as well as the turbulent shear stress. Furthermore, this contrasts with canonical free shear layers, which show significant reductions in only the vertical component and the turbulent shear stress due to compressibility. The vorticity thickness of the cavity shear layer grows rapidly as it initially develops, then transitions to a slower growth rate once its instability saturates. When normalized by their estimated incompressible values, the growth rates prior to saturation display the classic compressibility effect of suppression as the convective Mach number rises, in excellent agreement with comparable free shear layer data. The specific trend of the reduction in growth rate due to compressibility is modified by the cavity width.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

On testing the Kerr metric of the massive black hole in the galactic center via stellar orbital motion: Full general relativistic treatment

S-stars, discovered in the vicinity of the massive black hole (MBH) in the Galactic center (GC), are anticipated to provide unique dynamical constraints on the MBH spin and metric, in addition to the mass. In this paper, we develop a fast full general relativistic method to simultaneously constrain the MBH mass, spin, and spin direction by considering both the orbital motion of a star close to the GC MBH and the propagation of photons from the star to a distant observer. Based on the current observations and dynamical model predictions, we assume six example stars with different semimajor axes (a{sub orb}) and eccentricities (e{sub orb}) and numerically calculate their projected trajectories in the sky plane and redshift curves. Two of those stars are set to have orbital configurations similar to that of S0-2/S2 and S0-102. We find that the spin-induced effects on the projected trajectory and redshift curve of a given star, including the leading term by the Lense–Thirring precession and the frame dragging, and the high-order precession due to the quadruple moment, depend on both the absolute value and the direction of the spin. The maximum values of the spin-induced position displacement and the redshift differences of the star over a full orbit may differ by a factor of several to more than one order of magnitude for two cases with significantly different spin directions. The dependence patterns of the position displacements and redshift differences on the spin direction are different, and thus the position and the redshift data are complementary for constraining the MBH spin and its direction. Adopting the Markov Chain Monte Carlo fitting technique, we illustrate that the spin of the GC MBH is likely to be well constrained by using the motion of S0-2/S2 over a period of ∼45 years if the spin is close to one and if the astrometric and spectroscopic precisions can be as high as (σ{sub p},σ{sub Z})∼(10 μas,1 km s{sup −1}), which is expected to be realized by future facilities like GRAVITY on the Very Large Telescope Interferometer, the thirty meter telescope, and the European extremely large telescope. If σ{sub p} and σ{sub Z} can be further improved by a factor of several, the MBH spin can be well constrained by monitoring S0-2/S2 over a period of ∼15 years. In the mean time, the distance from the sun to the GC and the MBH mass can also be constrained to an unprecedented accuracy (0.01%–0.1%). If there exists a star with a semimajor axis that is a few times smaller, and eccentricity larger, than those of S0-2/S2, the MBH spin and its direction can be constrained with high accuracy over a period of ≲10 years by future facilities, even if the spin is only moderately large. Our results suggest that long-term monitoring of the motions of stars in the vicinity of the GC MBH by the next generation facilities is likely to provide a dynamical test, for the first time, to the spin and metric of the GC MBH.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

CAMIS: A Cylindrical Active Mask Imaging System

Detecting and locating radiological and nuclear materials at distances of 10 m or more in urban and cluttered environments continues to pose challenges in nuclear security and proliferation detection. Previous approaches have focused on large-area radiation imaging using planar configurations of detectors and passive masks. However, these approaches suffer from limitations such as limited field-of-view (FOV) and reduced detection efficiency due to absorption in the mask. To address these limitations, we have developed the cylindrical active mask imaging system (CAMIS). This system comprises 128 NaI(Tl) (10 cm)3 detectors. These detectors are arranged in a cylindrical configuration, enabling gamma-ray imaging with a full 360° azimuthal FOV. The active mask elements within the system are arranged in a pseudorandom configuration, providing unique encoding for all incident directions within the FOV. CAMIS offers an effective detection area of approximately 1 m2 across the entire 360° FOV in the horizontal plane, achieving a mean angular resolution of 10.9° in the azimuthal direction and 12.9° in the polar direction measured by taking the full-width at half-maximum (FWHM) of a cross-section at the maximum reconstructed intensity.

Lamb, C↗

DOE OSTI2018

The DESI instrument control systems: status and early testing

The Dark Energy Spectroscopic Instrument (DESI) is a new instrument currently under construction for the Mayall 4-m telescope at Kitt Peak National Observatory. It will consist of a wide-field optical corrector with a 3.2 degree diameter field of view, a focal plane with 5,000 robotically controlled fiber positioners and 10 fiber-fed broad-band spectrographs. The DESI Instrument Control System (ICS) coordinates fiber positioner operations, interfaces to the Mayall telescope control system, monitors operating conditions, reads out the 30 spectrograph CCDs and provides observer support and data quality monitoring. In this paper, we summarize the ICS design, review the current status of the project and present results from a multi-stage test plan that was developed to ensure the system is fully operational by the time the instrument arrives at the observatory in 2019.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Implement and Test 3D Mortar Contact in BISON

We leverage the extension of the generation of mortar segment meshes to three dimensions in MOOSE’s framework to extend thermomechanical modeling capabilities to problems with three dimensions. A modular approach to gap heat transfer physics using the mortar finite element method was created and documented, mechanical contact was extended to three dimensions—including frictional behavior, performance and ease of use were improved, and steps towards scalability of solid mechanics problems involving contact were taken. Many of these new developments are demonstrated in the simulation of 3D light-water reactor (LWR) problems, where the thermomechanical interface problem is solved using the mortar finite element method. Usage of the mortar framework has improved convergence in 2D problems and has enabled employing friction in 3D problems, of which we show results of a short, local stack of 3D pellets. Consequently, the benefits of mortar in terms of solution convergence and quality are extended to three dimensions. Section 2 discusses fundamental developments that enabled the simulation of practical mortar problems in three dimensions and other general improvements, including the reduction of the derivative container size, the modification of dual basis computations when edge dropping (lack of secondary element projection) takes place, the improvement of conditioning when employing the VCP in-edge dropping conditions, and code usability and quality improvements. These latter code enhancements include the migration of tests using “old” mortar contact constraints to using dual mortar with a semi-smooth Newton solution strategy and the reuse of lower dimensional domains for straightforwardly setting up a mortar thermomechanical LWR problem, i.e. the MOOSE action is employed for mechanical contact and the thermal LWR action is employed to capture the gas conductance, contact, and radiation components of gap heat transfer physics. Independently of the mortar LWR thermal action, we developed a modular approach to gap heat transfer that resides in MOOSE and can be leveraged, e.g., in metallic fuel problems. This approach, whose code design based on MOOSE’s user objects to model specific physics was proposed by the maintenance activity, is detailed in Section 3. Based on the dual mortar finite element method, the frictional contact constraints were extended to three dimensions. A block sheared in two directions in and out of contact with a rigid plane is employed in Section 4 to show the way the approach handles changes in frictional states (e.g. stick to slip) within a competitive number of Newton iterations. Equations and numerical results on the use of the VCP with Cartesian Lagrange multipliers, whose combination enables their direct condensation, are described in Section 5.3. Two-dimensional and three-dimensional BISON LWR simulations are discussed in Section 6. Particularly, a stack of five eccentric pellets with a surface defect is simulated and the effect of pellet-cladding friction is assessed. Finally, conclusions are outlined in Section 7.

42 ENGINEERING↗

DOE OSTI2024

Addressing Experimental Challenges in Probing Dark Energy with Accuracy and Precision with the Rubin Observatory Legacy Survey of Space & Time (LSST)

With support from this award, the Stanford group under the leadership of PI Patricia Burchat focused on pixel-level algorithms that are key to the investigation of dark energy with the Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST). The work was carried out through strong engagement in the DOE-supported LSST Dark Energy Science Collaboration (DESC), for which the PI served as Deputy Spokesperson (07/2019 - 07/2021) and Technical Coordinator (07/2021 - 07/2023). Members of the Burchat group are Full DESC members and are among scientists who have been accepted to join the Rubin Observatory System Integration, Test, and Commissioning (SIT-Com) effort. The specific intellectual focus of the group was the optimization of gravitational lensing as a probe of the evolution of the distribution of dark matter in space and time to learn about the nature of dark energy. The Stanford group pursued an integrated research program to understand in detail, and then remediate or calibrate, systematic effects that could limit the sensitivity of the LSST to cosmic shear as a dark energy probe -- particularly those related to our understanding of the atmospheric point spread function (PSF), challenges associated with blended galaxy images, and impacts of residual camera artifacts. Key to this work was developing, enhancing, and validating the fidelity of simulations that play a key role in the development of our understanding of subtle systematic biases and then using these simulations to develop techniques to characterize and mitigate biases, and associated algorithms for implementation in the LSST or DESC science pipelines. The group’s work included contributions to the open-source GalSim simulation package, which is widely used in the community; simulations and studies of spatial correlations of atmospheric PSFs; studies of temporal correlations of the atmospheric PSF; impacts of chromatic PSFs on cosmic shear calibration; continued studies of anisotropic Gaussian process interpolation of PSF models across the focal plane; and measuring and mitigating impacts of residual camera artifacts on cosmic shear. A primary impact of this work is that it increases the scientific discovery potential of the DOE and NSF investments in the Rubin Observatory Legacy Survey of Space \& Time, by addressing challenges in interpreting astronomical images through more accurate descriptions of the blurring of images due to the atmosphere. Specifically, this work impacts our ability to understand the fundamental nature of dark energy.

Burchat, Patricia Rose↗

DOE OSTI2016

Analysis of flows inside quiescent prominences as captured by Hinode/solar optical telescope

Developing an understanding of how magnetic fields can become entangled in a prominence is important for predicting a possible eruption. This work investigates the kinetic energy and vorticity associated with plasma motion residing inside quiescent prominences (QPs). These plasma flow characteristics can be utilized to improve our understanding of how the prominence maintains a stable magnetic field configuration. Three different contrast-enhanced solar prominence observations from Hinode/Solar Optical Telescope were used to construct velocity maps—in the plane of the sky—via a Fourier local correlation tracking program. The resulting velocities were then used to perform the first-ever analysis of the two-dimensional kinetic energy and enstrophy spectra of a prominence. Enstrophy is introduced here as a means of quantifying the vorticity that has been observed in many QPs. The kinetic energy power spectral density (PSD) produced indices ranging from −1.00 to −1.60. There was a consistent anisotropy in the kinetic energy spectrum of all three prominences examined. Examination of the intensity PSD reveals that a different scaling relationship exists between the observed prominence structure and velocity maps. All of the prominences exhibited an inertial range of at least 0.8⩽k⩽2.0 rads Mm{sup −1}. Quasi-periodic oscillations were also detected in the centroid of the velocity distributions for one prominence. Additionally, a lower limit was placed on the kinetic energy density (ϵ ∼ 0.22–7.04 km{sup 2} s{sup −2}) and enstrophy density (ω ∼ 1.43–13.69 × 10{sup −16} s{sup −2}) associated with each prominence.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

A Preliminary Comparison of Three Dimensional Particle Tracking and Sizing using Plenoptic Imaging and Digital In-line Holography

Digital in-line holography and plenoptic photography are two techniques for single-shot, volumetric measurement of 3D particle fields. Here we present a preliminary comparison of the two methods by applying plenoptic imaging to experimental configurations that have been previously investigated with digital in-line holography. These experiments include the tracking of secondary droplets from the impact of a water drop on a thin film of water and tracking of pellets from a shotgun. Both plenoptic imaging and digital in-line holography successfully quantify the 3D nature of these particle fields. This includes measurement of the 3D particle position, individual particle sizes, and three-component velocity vectors. For the initial processing methods presented here, both techniques give out-of-plane positional accuracy of approximately 1-2 particle diameters. For a fixed image sensor, digital holography achieves higher effective in-plane spatial resolutions. However, collimated and coherent illumination makes holography susceptible to image distortion through index of refraction gradients, as demonstrated in the shotgun experiments. On the other hand, plenotpic imaging allows for a simpler experimental configuration. Furthermore, due to the use of diffuse, white-light illumination, plenoptic imaging is less susceptible to image distortion in the shotgun experiments. Additional work is needed to better quantify sources of uncertainty, particularly in the plenoptic experiments, as well as develop data processing methodologies optimized for the plenoptic measurement.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

A Preliminary Comparison of Three Dimensional Particle Tracking and Sizing using Plenoptic Imaging and Digital In-line Holography [PowerPoint]

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2018

Design and Construction of a 1m×1m Thermal Neutron Imager Operating in Ionization Mode with Pad Readout

We have developed a 3He based thermal neutron imager with an active area of 1m×1m, for the small-angle neutron scattering beamline QUOKKA at the Australian Nuclear Science and Technology Organisation (ANSTO). The detector operates in ionization mode without any electron multiplication in the gas. The electrons created by the neutron-3He interaction are collected by discrete anode pads, each connected to an input channel of an ASIC directly mounted on the back of the anode pad plane. These custom ASICs and their readout boards can process up to 25k /s per channel. Combining the nearly 40,000 parallel channels on this detector, a total count rate of 108 cps can be achieved. Design and construction details of this detector, as well as some early test results are described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2017

An Integrated Approach To Offshore Wind Energy Assessment: Great Lakes 3D Wind Experiment

This grant supported fundamental research into the characterization of flow parameters of relevance to the wind energy industry focused on offshore and the coastal zone. A major focus of the project was application of the latest generation of remote sensing instrumentation and also integration of measurements and numerical modeling to optimize characterization of time-evolving atmospheric flow parameters in 3-D. Our research developed a new data-constrained Wind Atlas for the Great Lakes, and developed new insights into flow parameters in heterogeneous environments. Four experiments were conducted during the project: At a large operating onshore wind farm in May 2012; At the National Renewable Energy Laboratory National Wind Technology Center (NREL NWTC) during February 2013; At the shoreline of Lake Erie in May 2013; and At the Wind Energy Institute of Canada on Prince Edward Island in May 2015. The experiment we conducted in the coastal zone of Lake Erie indicated very complex flow fields and the frequent presence of upward momentum fluxes and resulting distortion of the wind speed profile at turbine relevant heights due to swells in the Great Lakes. Additionally, our data (and modeling) indicate the frequent presence of low level jets at 600 m height over the Lake and occasions when the wind speed profile across the rotor plane may be impacted by this phenomenon. Experimental data and modeling of the fourth experiment on Prince Edward Island showed that at 10-14 m escarpment adjacent to long-overseas fetch the zone of wind speed decrease before the terrain feature and the increase at (and slightly downwind of) the escarpment is ~3–5% at turbine hub-heights. Additionally, our measurements were used to improve methods to compute the uncertainty in lidar-derived flow properties and to optimize lidar-scanning strategies. For example, on the basis of the experimental data we collected plus those from one of our research partners we advanced a new methodology to estimate a priori the uncertainty in wind speed retrievals from arc scans based on site characteristics such as wind velocity, turbulence intensity and proposed scan geometry. Insights regarding use of remote sensing technologies deriving from project experiments were used to compile a best practice document http://doi.org/10.7298/X4QV3JGF for measuring wind speeds and turbulence offshore through in-situ and remote sensing technologies. A project-specific web-site was developed and is available at: http://www.geo.cornell.edu/eas/PeoplePlaces/Faculty/spryor/DoE_AIATOWEA/index.html

17 WIND ENERGY↗

DOE OSTI2025

Dissipation Pathways in a Photosynthetic Complex

Determining how energy flows within and between molecules is crucial for understanding chemical reactions, material properties, and even vital processes such as photosynthesis. While the general principles of energy transfer are well established, elucidating the specific molecular pathways by which energy is funneled remains challenging, as it requires tracking energy flow in complex molecular environments. Here, we demonstrate how photon excitation energy is partially dissipated in the light-harvesting Fenna–Matthews–Olson (FMO) complex, mediating the excitation energy transfer from light-harvesting chlorosomes to the photosynthetic reaction center in green sulfur bacteria. Specifically, we isolate the contribution of the protein and specific vibrational modes of the pigment molecules to the energy dynamics. For this, we introduce an efficient computational implementation of a recently proposed theory of dissipation pathways for open quantum systems, based on second-order perturbation theory in the electronic couplings. Using it and a state-of-the-art FMO model with highly structured and chromophore-specific spectral densities, we demonstrate that energy dissipation is dominated by low-frequency modes (<800 cm –1 ) as their energy range is near-resonance with the energy gaps between electronic states of the pigments. We identify the most important modes for dissipation to be in-plane breathing modes (∼200 cm –1 ) of the bacteriochlorophylls in the complex. Conversely, far-detuned intramolecular vibrations with higher frequencies (>800 cm –1 ) play no role in dissipation. Interestingly, the FMO complex first needs to borrow energy from the environment to release excess photonic energy, indicating that the energy exchange between the system and thermal environment is not strictly unidirectional in time but involves a transient thermally activated step. Beyond their fundamental value, these insights can guide the development of artificial light-harvesting devices and, more broadly, engineer environments for chemical and quantum control tasks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Centrality measures highlight proton traps and access points to proton highways in kinetic Monte Carlo trajectories

A centrality measure based on the time of first returns rather than the number of steps is developed and applied to finding proton traps and access points to proton highways in the doped perovskite oxides: AZr{sub 0.875}D{sub 0.125}O{sub 3}, where A is Ba or Sr and the dopant D is Y or Al. The high centrality region near the dopant is wider in the SrZrO{sub 3} systems than the BaZrO{sub 3} systems. In the aluminum-doped systems, a region of intermediate centrality (secondary region) is found in a plane away from the dopant. Kinetic Monte Carlo (kMC) trajectories show that this secondary region is an entry to fast conduction planes in the aluminum-doped systems in contrast to the highest centrality area near the dopant trap. The yttrium-doped systems do not show this secondary region because the fast conduction routes are in the same plane as the dopant and hence already in the high centrality trapped area. This centrality measure complements kMC by highlighting key areas in trajectories. The limiting activation barriers found via kMC are in very good agreement with experiments and related to the barriers to escape dopant traps.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗