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At least 181 records · Page 10

Cation ratio fluctuations in Cu 2 ZnSnS 4 at the 20 nm length scale investigated by analytical electron microscopy

Kesterite Cu 2 ZnSn(S,Se) 4 (CZTSSe) is a sustainable material for thin‐film photovoltaics with device efficiencies greater than 12% have been demonstrated. Despite similar crystal structure and polycrystalline film microstructures, there is widespread evidence for larger‐amplitude potential and bandgap fluctuations in CZTS than in the analogous Cu(In,Ga)Se 2 (CIGSe) chalcopyrite material. This disorder is believed to account for a sizable part of the larger open‐circuit voltage ( V OC ) deficit in CZTS devices, yet the detailed origins and length scales of these fluctuations have not been fully elucidated. Herein, we present a transmission electron microscopy study focusing on composition variation within bulk multicrystals of CZTS grown by the travelling heater method (THM). In these slow‐cooled, solution grown crystals we find direct evidence for spatial composition fluctuations of amplitude <1 at.% (∼5 × 10 20 cm −3 ) and thus, explainable by point defects. However, rather than being homogeneously‐distributed we find a characteristic 20 nm length scale for these fluctuations, which sets a definite length scale for band gap and potential fluctuations. At Σ3 grain boundaries, we find no evidence of composition variation compared to the bulk. The finding highlights such variations reported at grain boundaries in polycrystalline thin‐films are direct consequences of processing methods and not intrinsic properties of CZTS itself.

Aguiar, Jeffery A.↗

Linear and Nonlinear Solvers for Simulating Multiphase Flow within Large-Scale Engineered Subsurface Systems

Simulation of multiphase flow in the subsurface is well-known to be computationally challenging. While there have been many studies that have explored approaches to overcoming these challenges, they often utilize relatively simple case studies. In this paper, we focus on the unique numerical challenges posed by modeling large-scale engineered subsurface systems, characterized by discrete features embedded in a heterogeneous natural subsurface setting. The man-made features such as shafts, tunnels, and barriers often cause multiple challenges in modeling the domain for multiphase porous media flow. This flow scenario can have a wide range of applications such as nuclear waste repositories, enhanced recovery of a petroleum reservoir, geothermal engineering, and carbon sequestration. An example of these severe numerical challenges is the case of performance assessment (PA) for Waste Isolation Pilot Plant (WIPP), the only operating deep geological repository in the US, which simulates extreme material properties of bedded salt rock formation and extreme contrast due to open excavation next to the formation. The models have extremes not only of permeability and porosity but also of the constitutive models needed for multiphase flow; additionally, they have process models like salt creep closure reducing porosity over time, fracturing in clay and anhydrite interbeds of the bedded salt, gas generation from the waste materials, and unintentional human borehole intrusions in some scenarios. Numerical simulations require the solution of coupled systems of nonlinear PDEs; in our work, we use the open-source simulator PFLOTRAN which is based on Finite Volume discretization. The solution of the nonlinear equations requires use of the Newton-Raphson iteration at each time step, which entails the solution of the linearized Jacobian system at each iteration. The effects of all the processes (i.e., large number of unknowns, highly nonlinear constitutive relations, large contrasts in material properties in short distances) lead to an ill-conditioned Jacobian matrix that severely challenges traditional linear solver, i.e., stabilized biconjugate gradient with block Jacobi incomplete LU preconditioner (BCGS-ILU) leading to non-convergence for traditional Newton-Raphson nonlinear solver causing unacceptably long computation time for each model. This paper presents linear solvers such as constrained pressure residual (CPR) two-stage preconditioner with alternate-block-factorization (ABF) and quasi- implicit pressure and explicit saturation (QIMPES) decouplers and flexible generalized residual solver (FGMRES). The new general-purpose nonlinear solver, Newton trust-region dogleg Cauchy (NTRDC), is also introduced to resolve extreme nonlinearities in the models. We demonstrate the effectiveness of each method relative to the default BCGS-Newton solver. The two best cases had nearly 50 times speed-up and achieved completion of a simulation in 14 hours that never completed due to non-convergence with the default solver. We also investigate the strong scalability of each method and discuss some of the deficiencies found for Block Jacobi preconditioner using parallel domain decomposition, and node packing effects of modern processor architecture.

Preconditioner, Nonlinear, Porous media, Multiphas↗

A preliminary sub-basin scale evaluation framework of site suitability for onshore aquifer-based CO2 storage in China

Development of a reliable, broadly applicable framework for the identification and suitability evaluation of potential CO2 storage sites is essential before large scale deployment of carbon dioxide capture and geological storage (CCS) can commence. In this study, a sub-basin scale evaluation framework was developed to assess the suitability of potential onshore deep saline aquifers for CO2 storage in China. The methodology, developed in consultation with experts from the academia and the petroleum industry in China, is based on a multi-criteria analysis (MCA) framework that considers four objectives: (1) storage optimization, in terms of storage capacity and injectivity; (2) risk minimization and storage security; (3) environmental restrictions regarding surface and subsurface use; and (4) economic considerations. The framework is designed to provide insights into both the suitability of potential aquifer storage sites as well as the priority for early deployment of CCS with existing CO2 sources. Preliminary application of the framework, conducted using GIS-based evaluation tools revealed that 18% of onshore aquifer sites with a combined CO2 storage capacity of 746 gigatons are considered to exhibit very high suitability, and 11% of onshore aquifer sites with a total capacity of 290 gigatons exhibit very high priority opportunities for implementation. These onshore aquifer sites may provide promising opportunities for early large-scale CCS deployment and contribute to CO2 mitigation in China for many decades.

CO2 storage↗

Optimizing checkpoint data placement with guaranteed burst buffer endurance in large-scale hierarchical storage systems

Non-volatile devices, such as SSDs, will be an integral part of the deepening storage hierarchy on large-scale HPC systems. These devices can be on the compute nodes as part of a distributed burst buffer service or they can be external. Wherever they are located in the hierarchy, one critical design issue is the SSD endurance under the write-heavy workloads, such as the checkpoint I/O for scientific applications. For these environments, it is widely assumed that checkpoint operations can occur once every 60 min and for each checkpoint step as much as half of the system memory can be written out. Unfortunately, for large-scale HPC applications, the burst buffer SSDs can be worn out much more quickly given the extensive amount of data written at every checkpoint step. One possible solution is to control the amount of data written by reducing the checkpoint frequency. However, a direct effect caused by reduced checkpoint frequency is the increased vulnerability window of system failures and therefore potentially wasted computation time, especially for large-scale compute jobs.

Computer Science↗

The magnetic shear-current effect: Generation of large-scale magnetic fields by the small-scale dynamo

A novel large-scale dynamo mechanism, the magnetic shear-current effect, is discussed and explored. Here, the effect relies on the interaction of magnetic fluctuations with a mean shear flow, meaning the saturated state of the small-scale dynamo can drive a large-scale dynamo – in some sense the inverse of dynamo quenching. The dynamo is non-helical, with the mean field ${\it\alpha}$ coefficient zero, and is caused by the interaction between an off-diagonal component of the turbulent resistivity and the stretching of the large-scale field by shear flow. Following up on previous numerical and analytic work, this paper presents further details of the numerical evidence for the effect, as well as an heuristic description of how magnetic fluctuations can interact with shear flow to produce the required electromotive force. The pressure response of the fluid is fundamental to this mechanism, which helps explain why the magnetic effect is stronger than its kinematic cousin, and the basic idea is related to the well-known lack of turbulent resistivity quenching by magnetic fluctuations. As well as being interesting for its applications to general high Reynolds number astrophysical turbulence, where strong small-scale magnetic fluctuations are expected to be prevalent, the magnetic shear-current effect is a likely candidate for large-scale dynamo in the unstratified regions of ionized accretion disks. Evidence for this is discussed, as well as future research directions and the challenges involved with understanding details of the effect in astrophysically relevant regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Local-scale Arctic tundra heterogeneity affects regional-scale carbon dynamics

In northern Alaska nearly 65% of the terrestrial surface is composed of polygonal ground, where geomorphic tundra landforms disproportionately influence carbon and nutrient cycling over fine spatial scales. Process-based biogeochemical models used for local to Pan-Arctic projections of ecological responses to climate change typically operate at coarse-scales (1km 2 –0.5°) at which fine-scale (<1km 2 ) tundra heterogeneity is often aggregated to the dominant land cover unit. Here, we evaluate the importance of tundra heterogeneity for representing soil carbon dynamics at fine to coarse spatial scales. We leveraged the legacy of data collected near Utqiagvik, Alaska between 1973 and 2016 for model initiation, parameterization, and validation. Simulation uncertainty increased with a reduced representation of tundra heterogeneity and coarsening of spatial scale. Hierarchical cluster analysis of an ensemble of 21 st -century simulations reveals that a minimum of two tundra landforms (dry and wet) and a maximum of 4km 2 spatial scale is necessary for minimizing uncertainties (<10%) in regional to Pan-Arctic modeling applications.

54 ENVIRONMENTAL SCIENCES↗

Permeability scaling relationships of volcanic tuff from core to field scale measurements

A recent chemical explosive test in P-Tunnel at the Nevada National Security Site, Nevada, USA, was conducted to better understand how signals propagate from explosions in the subsurface. A primary signal of interest is the migration of gases that can be used to differentiate chemical from nuclear explosions. Gas migration is highly dependent on the rock permeability which is notoriously difficult to determine experimentally in the field due to a potentially large dependence on the scale over which measurements are made. Here, we present pre-explosion permeability estimates to characterize the geologic units surrounding the recent test. Permeability measurements were made at three scales of increasing size: core samples (≈2 cm), borehole packer system tests (≈1 m), and a pre-shot cavity pressurization test (> 10 m) across ten tuff units. Permeability estimates based on core measurements showed little difference from borehole packer tests. However, permeability in most rock units calibrated from cavity pressurization tests resulted in higher permeability estimates by up to two orders of magnitude. Here, we demonstrate that the scale of the measurement significantly impacts the characterization efforts of hydraulic properties in volcanic tuff, and that local-scale measurements (< 10 m scale) do not incorporate enough heterogeneity to accurately predict field-scale flow and mass transport.

Environmental sciences↗

Fast response of electron-scale turbulence to auxiliary heating cessation in National Spherical Torus Experiment

In this letter, we report the first observation of the fast response of electron-scale turbulence to auxiliary heating cessation in National Spherical Torus eXperiment [Ono et al., Nucl. Fusion 40, 557 (2000)]. The observation was made in a set of RF-heated L-mode plasmas with toroidal magnetic field of 0.55 T and plasma current of 300 kA. It is observed that electron-scale turbulence spectral power (measured with a high-k collective microwave scattering system) decreases significantly following fast cessation of RF heating that occurs in less than 200 μs. The large drop in the turbulence spectral power has a short time delay of about 1–2 ms relative to the RF cessation and happens on a time scale of 0.5–1 ms, much smaller than the energy confinement time of about 10 ms. Power balance analysis shows a factor of about 2 decrease in electron thermal diffusivity after the sudden drop of turbulence spectral power. Measured small changes in equilibrium profiles across the RF cessation are unlikely able to explain this sudden reduction in the measured turbulence and decrease in electron thermal transport, supported by local linear stability analysis and both local and global nonlinear gyrokinetic simulations. The observations imply that nonlocal flux-driven mechanism may be important for the observed turbulence and electron thermal transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Radiation from particles moving in small-scale magnetic fields created in solid-density laser-plasma laboratory experiments

Plasmas created by high-intensity lasers are often subject to the formation of kinetic-streaming instabilities, such as the Weibel instability, which lead to the spontaneous generation of high-amplitude, tangled magnetic fields. These fields typically exist on small spatial scales, i.e., “sub-Larmor scales.” Radiation from charged particles moving through small-scale electromagnetic (EM) turbulence has spectral characteristics distinct from both synchrotron and cyclotron radiation, and it carries valuable information on the statistical properties of the EM field structure and evolution. Consequently, this radiation from laser-produced plasmas may offer insight into the underlying electromagnetic turbulence. Here, we investigate the prospects for, and demonstrate the feasibility of, such direct radiative diagnostics for mildly relativistic, solid-density laser plasmas produced in lab experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Characterization of laser-induced plasmas as a complement to high-explosive large-scale detonations

Experimental investigations into the characteristics of laser-induced plasmas indicate that LIBS provides a relatively inexpensive and easily replicable laboratory technique to isolate and measure reactions germane to understanding aspects of high-explosive detonations under controlled conditions. Furthermore, we examine spectral signatures and derived physical parameters following laser ablation of aluminum, graphite and laser-sparked air as they relate to those observed following detonation of high explosives and as they relate to shocked air. Laser-induced breakdown spectroscopy (LIBS) reliably correlates reactions involving atomic Al and aluminum monoxide (AlO) with respect to both emission spectra and temperatures, as compared to small- and large-scale high-explosive detonations. Atomic Al and AlO resulting from laser ablation and a cited small-scale study, decay within ~10 -5 s, roughly 100 times faster than the Al and AlO decay rates (~10 -3 s) observed following the large-scale detonation of an Al-encased explosive. Temperatures and species produced in laser-sparked air are compared to those produced with laser ablated graphite in air. With graphite present, CN is dominant relative to N 2 + . Thus, in studies where the height of the ablating laser's focus was altered relative to the surface of the graphite substrate, CN concentration was found to decrease with laser focus below the graphite surface, indicating that laser intensity is a critical factor in the production of CN, via reactive nitrogen.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Calculations of inflaton decays and reheating: with applications to no-scale inflation models

We discuss inflaton decays and reheating in no-scale Starobinsky-like models of inflation, calculating the effective equation-of-state parameter, w, during the epoch of inflaton decay, the reheating temperature, T{sub reh}, and the number of inflationary e-folds, N{sub ∗}, comparing analytical approximations with numerical calculations. We then illustrate these results with applications to models based on no-scale supergravity and motivated by generic string compactifications, including scenarios where the inflaton is identified as an untwisted-sector matter field with direct Yukawa couplings to MSSM fields, and where the inflaton decays via gravitational-strength interactions. Finally, we use our results to discuss the constraints on these models imposed by present measurements of the scalar spectral index n{sub s} and the tensor-to-scalar perturbation ratio r, converting them into constraints on N{sub ∗}, the inflaton decay rate and other parameters of specific no-scale inflationary models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Self-induced flavor conversion of supernova neutrinos on small scales

Self-induced flavor conversion of supernova (SN) neutrinos is a generic feature of neutrino-neutrino dispersion. The corresponding run-away modes in flavor space can spontaneously break the original symmetries of the neutrino flux and in particular can spontaneously produce small-scale features as shown in recent schematic studies. However, the unavoidable “multi-angle matter effect” shifts these small-scale instabilities into regions of matter and neutrino density which are not encountered on the way out from a SN. The traditional modes which are uniform on the largest scales are most prone for instabilities and thus provide the most sensitive test for the appearance of self-induced flavor conversion. As a by-product we clarify the relation between the time evolution of an expanding neutrino gas and the radial evolution of a stationary SN neutrino flux. Our results depend on several simplifying assumptions, notably stationarity of the solution, the absence of a “backward” neutrino flux caused by residual scattering, and global spherical symmetry of emission.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

LYα FOREST TOMOGRAPHY FROM BACKGROUND GALAXIES: THE FIRST MEGAPARSEC-RESOLUTION LARGE-SCALE STRUCTURE MAP AT z > 2

We present the first observations of foreground Lyα forest absorption from high-redshift galaxies, targeting 24 star-forming galaxies (SFGs) with z ∼ 2.3-2.8 within a 5' × 14' region of the COSMOS field. The transverse sightline separation is ∼2 h {sup –1} Mpc comoving, allowing us to create a tomographic reconstruction of the three-dimensional (3D) Lyα forest absorption field over the redshift range 2.20 ≤ z ≤ 2.45. The resulting map covers 6 h {sup –1} Mpc × 14 h {sup –1} Mpc in the transverse plane and 230 h {sup –1} Mpc along the line of sight with a spatial resolution of ≈3.5 h {sup –1} Mpc, and is the first high-fidelity map of a large-scale structure on ∼Mpc scales at z > 2. Our map reveals significant structures with ≳ 10 h {sup –1} Mpc extent, including several spanning the entire transverse breadth, providing qualitative evidence for the filamentary structures predicted to exist in the high-redshift cosmic web. Simulated reconstructions with the same sightline sampling, spectral resolution, and signal-to-noise ratio recover the salient structures present in the underlying 3D absorption fields. Using data from other surveys, we identified 18 galaxies with known redshifts coeval with our map volume, enabling a direct comparison with our tomographic map. This shows that galaxies preferentially occupy high-density regions, in qualitative agreement with the same comparison applied to simulations. Our results establish the feasibility of the CLAMATO survey, which aims to obtain Lyα forest spectra for ∼1000 SFGs over ∼1 deg{sup 2} of the COSMOS field, in order to map out the intergalactic medium large-scale structure at (z) ∼ 2.3 over a large volume (100 h {sup –1} Mpc){sup 3}.

79 ASTRONOMY AND ASTROPHYSICS↗

Lazy Checkpointing: Exploiting Temporal Locality in Failures to Mitigate Checkpointing Overheads on Extreme-Scale Systems, In: 2014 44th Annual IEEE/IFIP International Conference on Dependable Systems and Networks

Continuing increase in the computational power of supercomputers has enabled large-scale scientific applications in the areas of astrophysics, fusion, climate and combustion to run larger and longer-running simulations, facilitating deeper scientific insights. However, these long-running simulations are often interrupted by multiple system failures. Therefore, these applications rely on "check pointing'" as a resilience mechanism to store application state to permanent storage and recover from failures. Unfortunately, check pointing incurs excessive I/O overhead on supercomputers due to large size of checkpoints, resulting in a sub-optimal performance and resource utilization. In this paper, we devise novel mechanisms to show how check pointing overhead can be mitigated significantly by exploiting the temporal characteristics of system failures. We provide new insights and detailed quantitative understanding of the check pointing overheads and trade-offs on large-scale machines. Our prototype implementation shows the viability of our approach on extreme-scale machines.

Computer Science↗

Performance Analysis, Design Considerations, and Applications of Extreme-Scale In Situ Infrastructures

A key trend facing extreme-scale computational science is the widening gap between computational and I/O rates, and the challenge that follows is how to best gain insight from simulation data when it is increasingly impractical to save it to persistent storage for subsequent visual exploration and analysis. One approach to this challenge is centered around the idea of in situ processing, where visualization and analysis processing is performed while data is still resident in memory. This paper examines several key design and performance issues related to the idea of in situ processing at extreme scale on modern platforms: Scalability, overhead, performance measurement and analysis, comparison and contrast with a traditional post hoc approach, and interfacing with simulation codes. We illustrate these principles in practice with studies, conducted on large-scale HPC platforms, that include a miniapplication and multiple science application codes, one of which demonstrates in situ methods in use at greater than 1M-way concurrency.

Ayachit, Utkarsh↗