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DOE OSTI2019

Open-air Demolition: Validation of EPA Approved Alternative Method for Emission Estimation - 19397

Emissions from open-air demolition of US Department of Energy (DOE) facilities are regulated by the US Environmental Protection Agency (EPA) under 40 CFR 61 subpart H. This regulation requires that facilities estimate emissions using an EPA approved method from activities such as open-air demolition prior to commencing the activity. Should those emissions exceed certain thresholds, the facility may be required to obtain an Approval to Construct or Modify the facility and/or installed monitoring methods meeting methods acceptable to EPA. There are no EPA approved methods that are specific to open-air demolition methods. For this project the DOE and CH2M Hill BWXT elected to prepare an alternative method specific to open-air demolition. EPA conditionally approved the method but required validation of the method during the demolition of the Vitrification Facility at the West Valley Demonstration Project (WVDP) before use for open-air demolition at other WVDP structures. The validation method included detailed source characterization, close-in ambient samplers, and a comparison of measured results to predicted emissions using AERMOD (American Meteorological Society (AMS) and U.S. Environmental Protection Agency (EPA) Regulatory Model). The methods evaluated include hydraulic hammers, mechanical shears, load out of waste and handling of the debris piles. The validation method involved the collection and analysis of ambient air samples from air samplers located at strategic locations within the projected plume path of the demolition activities. The analytical results from the air samplers were then compared to ambient air concentrations predicted at the sampler locations with the EPA model AERMOD. The input to the AERMOD software is a source term developed weekly using the alternative method and material at risk disturbed during each week. To account for the building wake effects of the surrounding structures, virtual point sources were developed in the AERMOD model and placed at the locations of the demolition, debris piles, debris handling and load out areas. It was found that the factors used for hydraulic hammering were extremely conservative and that emissions from the debris pile were not only the primary emission source, but that the moisture content of the debris pile and the wind speed were critical factors that must be considered in future open-air demolition projects. Based on the results of the validation process, adjustments were made to the alternative method. The final validated alternative method provides an approach for estimating airborne emissions from open-air demolition methods and techniques. The method will be used in lieu of 40 CFR 61 Appendix D to estimate emissions from future open-air demolition projects at the WVDP. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2011

Method of producing nano-scaled graphene and inorganic platelets and their nanocomposites

Disclosed is a method of exfoliating a layered material (e.g., graphite and graphite oxide) to produce nano-scaled platelets having a thickness smaller than 100 nm, typically smaller than 10 nm, and often between 0.34 nm and 1.02 nm. The method comprises: (a) subjecting the layered material in a powder form to a halogen vapor at a first temperature above the melting point or sublimation point of the halogen at a sufficient vapor pressure and for a duration of time sufficient to cause the halogen molecules to penetrate an interlayer space of the layered material, forming a stable halogen-intercalated compound; and (b) heating the halogen-intercalated compound at a second temperature above the boiling point of the halogen, allowing halogen atoms or molecules residing in the interlayer space to exfoliate the layered material to produce the platelets. Alternatively, rather than heating, step (a) is followed by a step of dispersing the halogen-intercalated compound in a liquid medium which is subjected to ultrasonication for exfoliating the halogen-intercalated compound to produce the platelets, which are dispersed in the liquid medium. The halogen can be readily captured and re-used, thereby significantly reducing the impact of halogen to the environment. The method can further include a step of dispersing the platelets in a polymer or monomer solution or suspension as a precursor step to nanocomposite fabrication.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Method of producing nano-scaled graphene and inorganic platelets and their nanocomposites

36 MATERIALS SCIENCE↗

DOE OSTI2018

A three-dimensional meso-scale approach to concrete fracture based on combined DEM with X-ray μCT images

Highlights: • We investigate fracture in concrete beams subjected to 3-point bending. • We use a discrete element method (DEM) to capture fracture. • Concrete is described as 4-phase material. • Evolution of micro-structural phenomena is investigated. • The 3D results are carefully compared with the 2D ones. - Abstract: The paper shows three-dimensional (3D) numerical mesoscopic results on progressive concrete fracture at aggregate level in a notched concrete beam under bending. A classical particle discrete element method was used to capture fracture in concrete. Heterogeneity was taken into account with a 4-phase concrete description: aggregate, cement matrix, macro-voids and interfacial transitional zones. Both the real shape and location of aggregate particles in concrete were assumed in DEM analyses based on X-ray μCT scans. A satisfactory agreement in terms of the vertical force versus crack mouth opening displacement evolution and crack geometry was achieved between DEM analyses and own laboratory tests. The evolution of broken contacts, contact normal forces, particle rotations, internal energies was studied at the aggregate level. The 3D results were also carefully compared with the 2D ones. The 3D model proved to be a promising simulation tool in predicting concrete fracture at the mesoscopic and macroscopic level.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Large-angle illumination STEM: Toward three-dimensional atom-by-atom imaging

To completely understand and control materials and their properties, it is of critical importance to determine their atomic structures in all three dimensions. Recent revolutionary advances in electron optics – the inventions of geometric and chromatic aberration correctors as well as electron source monochromators – have provided fertile ground for performing optical depth sectioning at atomic-scale dimensions. In this study we theoretically demonstrate the imaging of top/sub-surface atomic structures and identify the depth of single dopants, single vacancies and the other point defects within materials by large-angle illumination scanning transmission electron microscopy (LAI-STEM). The proposed method also allows us to measure specimen properties such as thickness or three-dimensional surface morphology using observations from a single crystallographic orientation.

36 MATERIALS SCIENCE↗

NASA NTRS2014

Some Challenges in the Design of Human-Automation Interaction for Safety-Critical Systems

Increasing amounts of automation are being introduced to safety-critical domains. While the introduction of automation has led to an overall increase in reliability and improved safety, it has also introduced a class of failure modes, and new challenges in risk assessment for the new systems, particularly in the assessment of rare events resulting from complex inter-related factors. Designing successful human-automation systems is challenging, and the challenges go beyond good interface development (e.g., Roth, Malin, & Schreckenghost 1997; Christoffersen & Woods, 2002). Human-automation design is particularly challenging when the underlying automation technology generates behavior that is difficult for the user to anticipate or understand. These challenges have been recognized in several safety-critical domains, and have resulted in increased efforts to develop training, procedures, regulations and guidance material (CAST, 2008, IAEA, 2001, FAA, 2013, ICAO, 2012). This paper points to the continuing need for new methods to describe and characterize the operational environment within which new automation concepts are being presented. We will describe challenges to the successful development and evaluation of human-automation systems in safety-critical domains, and describe some approaches that could be used to address these challenges. We will draw from experience with the aviation, spaceflight and nuclear power domains.

systems engineering↗

DOE OSTI2011

Stabilization of Electrocatalytic Metal Nanoparticles at Metal-Metal Oxide-Graphene Triple Junction Points

Carbon-supported metal catalysts are widely used in heterogeneous catalysis and electrocatalysis. In this paper, we report a novel method to deposit metal catalysts and metal oxide nanoparticles on two-dimensional graphene sheets to improve the catalytic performance and stability of the catalyst materials. The new synthesis method allows indium tin oxide (ITO) nanocrystals to be directly grown on functionalized graphene sheets forming the ITO-graphene hybrids. Pt nanoparticles are then deposited to form a special triple-junction structure (Pt-ITO-graphene). Both experimental study and periodic density functional theory calculations show that the supported Pt nanoparticles are stable at Pt-ITO-graphene triple junction points. The new catalyst materials were tested for oxygen reduction for potential applications in polymer electrolyte membrane fuel cells, and they exhibited greatly enhanced stability and activity. The reasons for the high stability and activity of Pt-ITO-graphene are analyzed.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2010

Laser Shock Processing of Metallic Materials: Coupling of Laser-Plasma Interaction and Material Behaviour Models for the Assessment of Key Process Issues

Profiting by the increasing availability of laser sources delivering intensities above 109 W/cm{sup 2} with pulse energies in the range of several Joules and pulse widths in the range of nanoseconds, laser shock processing (LSP) is consolidating as an effective technology for the improvement of surface mechanical and corrosion resistance properties of metals. The main advantage of the laser shock processing technique consists on its capability of inducing a relatively deep compression residual stresses field into metallic alloy pieces allowing an improved mechanical behaviour, explicitly, the life improvement of the treated specimens against wear, crack growth and stress corrosion cracking. Although significant work from the experimental side has been contributed to explore the optimum conditions of application of the treatments and to assess their ultimate capability to provide enhanced mechanical behaviour to work-pieces of typical materials, only limited attempts have been developed in the way of full comprehension and predictive assessment of the characteristic physical processes and material transformations with a specific consideration of real material properties. In the present paper, a review on the physical issues dominating the development of LSP processes from a high intensity laser-matter interaction point of view is presented along with the theoretical and computational methods developed by the authors for their predictive assessment and practical results at laboratory scale on the application of the technique to different materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Modeling Variable Renewable Energy and Storage in the Power Sector

The emergence of variable renewable energy and battery storage technologies have fundamentally transformed the electric power sector and generated demand for analysis to understand their roles in future energy systems. Although unique characteristics of these resources are well-recognized and require more sophisticated methodologies to capture effectively, guidance is limited on best practices and research gaps. This paper selectively reviews recent literature and draws upon our collective modeling experience to offer recommendations to analysts and consumers of model outputs on approaches for modeling variable renewable energy and storage in long-term electric sector models. We focus on regional- and national-scale models with technological, temporal, and spatial detail given their prevalence in planning and policy analysis, though insights are applicable in other settings. The review highlights how the research frontier has advanced in representing renewables and energy storage over the past decade; however, given the many considerations involved with appropriately capturing salient economic and operational characteristics of renewables, there is a gap between commonly used models and state-of-the-art methods. Model simplifications can materially impact policy analysis associated with power sector decarbonization and high renewables deployment, and improving model representations of variable renewables can enhance insights for policymakers and other stakeholders. This review can point the way for improved methods for established models and designs for emerging ones.

energy and environmental policy↗

DOE OSTI2018

Backward-Diode Heterostructure Based on a Zinc-Oxide Nanoarray Formed by Pulsed Electrodeposition and a Cooper-Iodide Film Grown by the SILAR Method

A heterostructure promising for designing a backward diode is formed from a zinc-oxide nanorod array and a nanostructured copper-iodide film. The effect of modes of successive ionic layer adsorption and reaction (SILAR) deposition and the subsequent iodization of CuI films on smooth glass, mica, and fluorine-doped tin oxide (FTO) substrates and on the surface of electrodeposited nanostructured zinc-oxide arrays on the film structure and electrical and optical properties is investigated. A connection between the observed variations in the structure and properties of this material and intrinsic and iodination-induced point defects is established. It is found that the cause and condition for creating a backward-diode heterostructure based on a zinc-oxide nanoarray formed by pulsed electrodeposition and a copper-iodide film grown by the SILAR method is the formation of a p{sup +}-CuI degenerate semiconductor by the excessive iodination of layers of this nanostructured material through its developed surface. The n-ZnO/p{sup +}-CuI barrier heterostructure, which is fabricated for the first time, has the I–V characteristic of a backward diode, the curvature factor of which (γ = 12 V{sup –1}) confirms its high Q factor.

36 MATERIALS SCIENCE↗

NASA NTRS1984

A simplified method for elastic-plastic-creep structural analysis

A simplified inelastic analysis computer program (ANSYPM) was developed for predicting the stress-strain history at the critical location of a thermomechanically cycled structure from an elastic solution. The program uses an iterative and incremental procedure to estimate the plastic strains from the material stress-strain properties and a plasticity hardening model. Creep effects are calculated on the basis of stress relaxation at constant strain, creep at constant stress or a combination of stress relaxation and creep accumulation. The simplified method was exercised on a number of problems involving uniaxial and multiaxial loading, isothermal and nonisothermal conditions, dwell times at various points in the cycles, different materials and kinematic hardening. Good agreement was found between these analytical results and nonlinear finite element solutions for these problems. The simplified analysis program used less than 1 percent of the CPU time required for a nonlinear finite element analysis.

Kaufman, A.↗

NASA NTRS1985

A simplified method for elastic-plastic-creep structural analysis

Kaufman, A.↗

DOE OSTI2011

Ferromagnetism and antiferromagnetism coexistence in SrRu{sub 1-x}Mn{sub x}O{sub 3}: Density functional calculation

We have calculated the electronic structure of SrRu{sub 1-x}Mn{sub x}O{sub 3} using the full potential linearized augmented plane wave method by LSDA and LSDA+U. The antiparallel alignment between the Mn and Ru ions are consistent with the competition between ferromagnetism and antiferromagnetism in the low Mn-doped polycrystalline samples. This is in contrast to the appearance of quantum critical point and FM and AFM transitions in the single crystal measurement. Our results show that the discrepancy between different experimental phase diagrams is related to the conditions of sample preparation and also the difference between the degree of magnetic interactions between the Mn and Ru moments. The DOS and the calculated Mn magnetic moment is similar to the magnetic moment of a purely ionic compound with d{sup 3} configuration. The AFM state has band gap of 1.2 eV at the Fermi energy predicting an insulating behavior. -- Graphical abstract: The antiparallel alignment between the Mn and Ru ions are consistent with the competition between ferromagnetism and antiferromagnetism with the formation of a spin glass phase. We have calculated the electronic structure of SrRu{sub 1-x}Mn{sub x}O{sub 3} using the full potential linearized augmented plane wave method by LSDA and LSDA+U in the range of both low and high Mn-doping for parallel and antiparallel alignments of Ru and Mn moments. In the low Mn-doped polycrystalline samples with tetragonal structure, the AFM hybridization between Mn and the Ru host lattice strongly favors alignment of the Ru moments, and provides an explanation for retaining of high Curie temperature of SrRuO{sub 3} with Mn substitution. Display Omitted Research highlights: {yields} For the low Mn-doping the AFM coupling between Mn and Ru becomes stable. {yields} Results are consistent with the QCP between FM and AFM transitions in single crystals. {yields} In high Mn-doping, electron correlation is important in predicting the insulating behavior.

36 MATERIALS SCIENCE↗

NASA NTRS1984

Development of a simplified procedure for cyclic structural analysis

Development was extended of a simplified inelastic analysis computer program (ANSYMP) for predicting the stress-strain history at the critical location of a thermomechanically cycled structure from an elastic solution. The program uses an iterative and incremental procedure to estimate the plastic strains from the material stress-strain properties and a plasticity hardening model. Creep effects can be calculated on the basis of stress relaxation at constant strain, creep at constant stress, or a combination of stress relaxation and creep accumulation. The simplified method was exercised on a number of problems involving uniaxial and multiaxial loading, isothermal and nonisothermal conditions, dwell times at various points in the cycles, different materials, and kinematic hardening. Good agreement was found between these analytical results and nonlinear finite-element solutions for these problems. The simplified analysis program used less than 1 percent of the CPU time required for a nonlinear finite-element analysis.

Kaufman, A.↗

DOE OSTI2014

Molecular dynamics simulations of the melting curve of NiAl alloy under pressure

The melting curve of B2-NiAl alloy under pressure has been investigated using molecular dynamics technique and the embedded atom method (EAM) potential. The melting temperatures were determined with two approaches, the one-phase and the two-phase methods. The first one simulates a homogeneous melting, while the second one involves a heterogeneous melting of materials. Both approaches reduce the superheating effectively and their results are close to each other at the applied pressures. By fitting the well-known Simon equation to our melting data, we yielded the melting curves for NiAl: 1783(1 + P/9.801){sup 0.298} (one-phase approach), 1850(1 + P/12.806){sup 0.357} (two-phase approach). The good agreement of the resulting equation of states and the zero-pressure melting point (calc., 1850 ± 25 K, exp., 1911 K) with experiment proved the correctness of these results. These melting data complemented the absence of experimental high-pressure melting of NiAl. To check the transferability of this EAM potential, we have also predicted the melting curves of pure nickel and pure aluminum. Results show the calculated melting point of Nickel agrees well with experiment at zero pressure, while the melting point of aluminum is slightly higher than experiment.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Accurate and affordable methods to characterize the electronic structure of solids are important for targeted materials design. Embedding-based methods provide an appealing balance in the trade-off between cost and accuracy-particularly when studying localized phenomena. Here, we use the density matrix embedding theory (DMET) algorithm to study the electronic excitations in solid-state defects with a restricted open-shell Hartree-Fock (ROHF) bath and multireference impurity solvers, specifically, complete active space self-consistent field (CASSCF) and n-electron valence state second-order perturbation theory (NEVPT2). In this work, we apply the method to investigate the electronic excitations in an oxygen vacancy (OV) on a MgO(100) surface and find absolute deviations within 0.05 eV between DMET using the CASSCF/NEVPT2 solver, denoted as CAS-DMET/NEVPT2-DMET, and the nonembedded CASSCF/NEVPT2 approach. Next, we establish the practicality of DMET by extending it to larger supercells for the OV defect and a neutral silicon vacancy in diamond where the use of nonembedded CASSCF/NEVPT2 is extremely expensive.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Experimental discovery of structure–property relationships in ferroelectric materials via active learning

Emergent functionalities of structural and topological defects in ferroelectric materials underpin an extremely broad spectrum of applications ranging from domain wall electronics to high dielectric and electromechanical responses. Many of these functionalities have been discovered and quantified via local scanning probe microscopy methods. However, the search has until now been based on either trial and error, or using auxiliary information such as the topography or domain wall structure to identify potential objects of interest on the basis of the intuition of operator or pre-existing hypotheses, with subsequent manual exploration. Here we report the development and implementation of a machine learning framework that actively discovers relationships between local domain structure and polarization-switching characteristics in ferroelectric materials encoded in the hysteresis loop. The hysteresis loops and their scalar descriptors such as nucleation bias, coercive bias and the hysteresis loop area (or more complex functionals of hysteresis loop shape) and corresponding uncertainties are used to guide the discovery of these relationships via automated piezoresponse force microscopy and spectroscopy experiments. As such, this approach combines the power of machine learning methods to learn the correlative relationships between high-dimensional data, as well as human-based physics insights encoded into the acquisition function. For ferroelectric materials, this automated workflow demonstrates that the discovery path and sampling points of on- and off-field hysteresis loops are largely different, indicating that on- and off-field hysteresis loops are dominated by different mechanisms. Here, the proposed approach is universal and can be applied to a broad range of modern imaging and spectroscopy methods ranging from other scanning probe microscopy modalities to electron microscopy and chemical imaging.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Mapping of inhomogeneous quasi-3D electrostatic field in electro-optic materials

Abstract This paper describes a new method for direct measurement and evaluation of the inhomogeneous electrostatic vector field with translational symmetry in electro-optic materials exhibiting the Pockels effect. It is based on the evaluation of maximum transmittance of low intensity light passing through a sample under a voltage bias. Here, the sample is located between rotating crossed polarizers, and camera images are obtained at each point to determine the electric field. The evaluation procedure is demonstrated using data acquired on a CdZnTeSe quasi-hemispheric semiconductor gamma-ray detector. In addition to CdTe-related compounds, the method can be used for various other materials showing $$\overline{4}3m$$ 4 ¯ 3 m symmetry such as GaAs, CdTe, GaP, 3C-SiC, and ZnS. Furthermore, it can be generalized to other crystalline materials showing the Pockels effect. The method can be used to probe the space charge and the electric field in several kinds of electronic components and devices, as well as provide useful data on the role of defects, contact configurations and other surface and bulk inhomogeneities in the material that can affect the distribution of the internal electric field.

36 MATERIALS SCIENCE↗