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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Parameter Estimation for Viscoplastic Material Modeling

A key ingredient in the design of engineering components and structures under general thermomechanical loading is the use of mathematical constitutive models (e.g. in finite element analysis) capable of accurate representation of short and long term stress/deformation responses. In addition to the ever-increasing complexity of recent viscoplastic models of this type, they often also require a large number of material constants to describe a host of (anticipated) physical phenomena and complicated deformation mechanisms. In turn, the experimental characterization of these material parameters constitutes the major factor in the successful and effective utilization of any given constitutive model; i.e., the problem of constitutive parameter estimation from experimental measurements.

Saleeb, Atef F.↗
DOE OSTI2013

Materials Modeling for High-Performance Radiation Detectors

This project is in collaboration with SL13-FY13-237-PD05. This project aims to enable rational materials design for select high-payoff challenges in radiation detection materials by using stateof- the-art modeling techniques bridging multiple resolutions, in cooperation with experimental collaborations. Three specific high-impact challenges are addressed: design of contacts for TlBr detectors to stabilize response at room-temperature; design of host glass for large-volume, lowcost, high-performance scintillators; and determination of the electrical impacts of dislocation networks in CZT that limit the performance and usable single-crystal volume. The realization of these goals will impact a number of proliferation detection application areas, including improved-performance and reduced-cost handheld detectors for search- and contain-missions (TlBr and CZT), and large-volume, specially-shaped detectors for portal monitors, tracking detectors, and similar applications (glass scintillators). The direct products of this project will be design and process strategies to achieve improved materials, whose implementation will yield detector devices that meet mission objectives. An added value of this project will be further advancement of the state-of-the-art in materials design capabilities, which is broadly useful for future materials needs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

DECT-MULTRA: Dual-Energy CT Image Decomposition With Learned Mixed Material Models and Efficient Clustering

Dual-energy computed tomography (DECT) imaging plays an important role in advanced imaging applications due to its material decomposition capability. Image-domain decomposition operates directly on CT images using linear matrix inversion, but the decomposed material images can be severely degraded by noise and artifacts. This paper proposes a new method dubbed DECT-MULTRA for image-domain DECT material decomposition that combines conventional penalized weighted-least squares (PWLS) estimation with regularization based on a mixed union of learned transforms (MULTRA) model. Our proposed approach pre-learns a union of common-material sparsifying transforms from patches extracted from all the basis materials, and a union of cross-material sparsifying transforms from multi-material patches. The common-material transforms capture the common properties among different material images, while the cross-material transforms capture the cross-dependencies. The proposed PWLS formulation is optimized efficiently by alternating between an image update step and a sparse coding and clustering step, with both of these steps having closed-form solutions. The effectiveness of our method is validated with both XCAT phantom and clinical head data. The results demonstrate that our proposed method provides superior material image quality and decomposition accuracy compared to other competing methods.

47 OTHER INSTRUMENTATION↗
DOE OSTI2014

Materials Modeling for High-Performance Radiation Detectors

Limitations in the performance of room-temperature gamma radiation detectors are intimately related to the properties of the materials used to fabricate them. In particular, atomic-scale defects in the materials that can depend on crystal growth or device processing conditions often ultimately determine the performance of a given detector. Understanding the origins and consequences of these various defects is essential to optimizing the materials and achieving maximum device performance (e.g., energy resolution and sensitivity). This project aims to enable rational materials design for select high-payoff challenges in radiation detection materials by using state-of-the-art modeling techniques bridging multiple resolutions. Three specific high-impact challenges are addressed: (i) design and optimization of electrical contact stacks for thallium bromide (TlBr) detectors to stabilize temporal response at room-temperature; (ii) design of host glass for large-volume, low-cost, high-performance glass scintillators; and (iii) determination of the electrical impacts of dislocation networks in cadmium zinc telluride (CZT) that limit its performance and usable single-crystal volume.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Micro-scale Artificial Weave Generation Capabilities for Thermal Protection System Material Modeling

Thermal Protection System (TPS) modeling requires accurate representation and prediction of the thermomechanical behavior of ablative materials. State-of-the-art TPS materials such as Phenolic Impregnated Carbon Ablator (PICA) have a proven flight record and demonstrate exceptional capabilities for handling extreme aerothermal heating conditions. The constant push for lightweight materials that are flexible in their design and performance, and hence allow for a wide range of mission profiles, has led NASA over the past years to develop its Heatshield for Extreme Entry Environment Technology (HEEET). HEEET is based primarily on a dual layer woven carbon fiber architecture and the technology has successfully been tested in arc-jet facilities. These recent developments have sparked interest in the accurate micro-scale modeling of composite weave architectures, to predict the structural response of macro-scale heatshields upon atmospheric entry. This effort can be extended to incorporate in-depth failure mechanics analyses as a result of local thermal gradients or high-velocity particle impact.

Visser, Sander J.↗
DOE OSTI2021

Cesium-Coated Halide Perovskites as a Photocathode Material: Modeling Insights

Photocathodes emit electrons when illuminated, a process utilized across many technologies. Cutting-edge applications require a set of operating conditions that are not met with current photocathode materials. Meanwhile, halide perovskites have been studied extensively and have shown a lot of promise for a wide variety of optoelectronic applications. Well-documented halide perovskite properties such as inexpensive growth techniques, improved carrier mobility, low trap density, and tunable direct band gaps make them promising candidates for next-generation photocathode materials. In this study, we use density functional theory to explore the possible application of pure inorganic perovskites (CsPbBr 3 and CsPbI 3 ) as photocathodes. It is determined that the addition of a Cs coating improved the performance by lowering the work function anywhere between 1.5 and 3 eV depending on the material, crystal surface, and surface coverage. A phenomenological model, modified from that developed by Gyftopoulos and Levine, is used to predict the reduction in work function with Cs coverage. The results of this work aim to guide the further experimental development of Cs-coated halide perovskites for photocathode materials.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2015

Uncertainty Quantification and Management for Multi-scale Nuclear Materials Modeling

Understanding and improving microstructural mechanical stability in metals and alloys is central to the development of high strength and high ductility materials for cladding and cores structures in advanced fast reactors. Design and enhancement of radiation-induced damage tolerant alloys are facilitated by better understanding the connection of various unit processes to collective responses in a multiscale model chain, including: dislocation nucleation, absorption and desorption at interfaces; vacancy production, radiation-induced segregation of Cr and Ni at defect clusters (point defect sinks) in BCC Fe-Cr ferritic/martensitic steels; investigation of interaction of interstitials and vacancies with impurities (V, Nb, Ta, Mo, W, Al, Si, P, S); time evolution of swelling (cluster growth) phenomena of irradiated materials; and energetics and kinetics of dislocation bypass of defects formed by interstitial clustering and formation of prismatic loops, informing statistical models of continuum character with regard to processes of dislocation glide, vacancy agglomeration and swelling, climb and cross slip.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Primary Radiation Damage Formation in Metals in State-of-the-art Report on Structural Materials Modelling

The processes that give rise to changes in the microstructure and the physical and mechanical properties of materials exposed to energetic particles are initiated by essentially elastic collisions between atoms in what has been called an atomic displacement cascade. The formation and evolution of this primary radiation damage mechanism are described to provide an overview of how stable defects are formed by displacement cascades, as well as the nature and morphology of the defects themselves. The impact of the primary variables cascade energy and irradiation temperature are discussed, along with a range of secondary factors that can influence damage formation.Radiation-induced changes in microstructure and mechanical properties in structural materials are the result of a complex set of physical processes initiated by the collision between an energetic particle (neutron or ion) and an atom in the lattice. This primary damage event is called an atomic displacement cascade. The simplest description of a displacement cascade is to view it as a series of many billiard-ball-like elastic collisions among the atoms in the material. This chapter describes the formation and evolution of this primary radiation damage mechanism to provide an overview of how stable defects are formed by displacement cascades, as well as the nature and morphology of the defects themselves. The impact of the relevant variables such as cascade energy and irradiation temperature is discussed, and defect formation in different materials is compared.

atomic displacement cascades↗
DOE OSTI2014

Exascale Co-design for Modeling Materials in Extreme Environments

Computational materials science has provided great insight into the response of materials under extreme conditions that are difficult to probe experimentally. For example, shock-induced plasticity and phase transformation processes in single-crystal and nanocrystalline metals have been widely studied via large-scale molecular dynamics simulations, and many of these predictions are beginning to be tested at advanced 4th generation light sources such as the Advanced Photon Source (APS) and Linac Coherent Light Source (LCLS). I will describe our simulation predictions and their recent verification at LCLS, outstanding challenges in modeling the response of materials to extreme mechanical and radiation environments, and our efforts to tackle these as part of the multi-institutional, multi-disciplinary Exascale Co-design Center for Materials in Extreme Environments (ExMatEx). ExMatEx has initiated an early and deep collaboration between domain (computational materials) scientists, applied mathematicians, computer scientists, and hardware architects, in order to establish the relationships between algorithms, software stacks, and architectures needed to enable exascale-ready materials science application codes within the next decade. We anticipate that we will be able to exploit hierarchical, heterogeneous architectures to achieve more realistic large-scale simulations with adaptive physics refinement, and are using tractable application scale-bridging proxy application testbeds to assess new approaches and requirements. Such current scale-bridging strategies accumulate (or recompute) a distributed response database from fine-scale calculations, in a top-down rather than bottom-up multiscale approach.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Advanced capabilities for materials modelling with Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Single-ion properties of the transverse-field Ising model material CoNb 2 O 6

We report CoNb 2 O 6 is one of the few materials that is known to approximate the one-dimensional transverse-field Ising model (1D-TFIM) near its quantum critical point. It has been inferred that Co 2+ acts as a pseudospin 1/2 with anisotropic exchange interactions that are largely Ising-like, enabling the realization of the TFIM. However, the behavior of CoNb 2 O 6 is known to diverge from the ideal TFIM under transverse magnetic fields that are far from the quantum critical point, requiring the consideration of additional anisotropic, bond-dependent (Kitaev-like) terms in the microscopic pseudospin-1/2 Hamiltonian. These terms are expected to be controlled in part by single-ion physics, namely the wave function for the pseudospin-1/2 angular momentum doublet. Here, we present the results of both inelastic neutron scattering measurements and electron paramagnetic resonance spectroscopy on CoNb 2 O 6 , which elucidate the single-ion physics of Co 2+ in CoNb 2 O 6 for the first time. We find that the system is well-described by an intermediate spin-orbit coupled Hamiltonian, and the ground state is a well-isolated Kramers doublet with an anisotropic g tensor. We provide the approximate wave functions for this doublet, which we expect will be useful in theoretical investigations of the anisotropic exchange interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Environmental Effect on Evolutionary Cyclic Plasticity Material Parameters of 316 Stainless Steel: An Experimental & Material Modeling Approach

This report provides an update on an earlier assessment of environmentally assisted fatigue for light water reactor (LWR) materials under extended service conditions. This report is a deliverable under the work package for environmentally assisted fatigue in the Light Water Reactor Sustainability (LWRS) program. The overall objective of this LWRS project is to assess the degradation by environmentally assisted cracking/fatigue of LWR materials such as various alloy base metals and their welds used in reactor coolant system piping. This effort is to support the Department of Energy LWRS program for developing tools to understand the aging/failure mechanism and to predict the remaining life of LWR components for anticipated 60-80 year operation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Promoting regulatory acceptance of combined ion and neutron irradiation testing of nuclear reactor materials: Modeling and software considerations

As the needs for the nuclear energy industry continue to evolve in the 21st century, timely adoption of new technological solutions acceptable to regulatory agencies is critical. Quantitative prediction of radiation damage in materials and its impact on mechanical properties is a key component of licensing and regulatory decisions regarding nuclear power plants. Accelerated testing methodologies such as combined ion and neutron irradiation data sets are crucial for the development and deployment of new materials and new manufacturing methods (e.g., additive manufacturing). However, regulatory acceptance of accelerated testing methodologies is necessary for their adoption. Further, the present work discusses the fundamental basis for comparing ion- and neutron-induced material microstructures, the theory behind interpreting radiation damage across length and time scales and radiation types, and the codes, standards, and quality assurance concerns surrounding different modeling methods and software. In particular, recommendations are given as to the path forward that will enable national laboratories, academia, and industry to develop the modeling and software basis for regulatory acceptance of the combined use of ion and neutron irradiation for material performance evaluation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2013

Simulation Toolkit for Renewable Energy Advanced Materials Modeling

STREAMM is a collection of python classes and scripts that enables and eases the setup of input files and configuration files for simulations of advanced energy materials. The core STREAMM python classes provide a general framework for storing, manipulating and analyzing atomic/molecular coordinates to be used in quantum chemistry and classical molecular dynamics simulations of soft materials systems. The design focuses on enabling the interoperability of materials simulation codes such as GROMACS, LAMMPS and Gaussian.

Sides, Scott↗