Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Materials simulation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges

Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials development, but they face scaling and time-complexity limitations, particularly for high-dimensional or strongly correlated material systems. Quantum computing (QC) promises to offer a paradigm shift by exploiting quantum bits with their superposition and entanglement to address challenging problems intractable for classical approaches. This Perspective discusses the opportunities in leveraging QC to advance energy materials research and the challenges QC faces in solving complex and high-dimensional problems. We present cases on how QC, when combined with classical computing methods, can be used for the design and simulation of practical energy materials. We also outline the outlook for error-corrected, fault-tolerant QC capable of achieving predictive accuracy and quantum advantage for complex material systems.

Algorithms↗
DOE OSTI2022

Data-centric framework for crystal structure identification in atomistic simulations using machine learning

Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual inspection. Instead, specialized structure characterization techniques are required to aid interpretation. These have historically been challenging to construct, requiring significant intuition and effort. Here we propose an alternative framework for a fundamental structural characterization task: classifying atoms according to the crystal structure to which they belong. Our approach is data-centric and favors the employment of Machine Learning over heuristic rules of classification. A group of data-science tools and simple local descriptors of atomic structure are employed together with an efficient synthetic training set. We also introduce the first standard and publicly available benchmark data set for evaluation of algorithms for crystal-structure classification. Further, it is demonstrated that our data-centric framework outperforms all of the most popular heuristic methods—especially at high temperatures when lattices are the most distorted—while introducing a systematic route for generalization to new crystal structures. Moreover, through the use of outlier detection algorithms our approach is capable of discerning between amorphous atomic motifs (i.e., noncrystalline phases) and unknown crystal structures, making it uniquely suited for exploratory materials synthesis simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Derivation of crack bridging stresses in engineered cementitious composites under combined opening and shear displacements

The mechanical behavior of Engineered Cementitious Composites (ECC) is strongly dependent on the bridging of cracks by fibers. Due to the bridging action of fibers, tensile and shear stresses can be transferred through cracks in ECC members. In this study, a micromechanics based theoretical model is proposed to describe the shear transfer mechanism on the crack surface due to fiber bridging effect. The model focuses on flexible fibers and both the normal stress along the crack opening direction and the shear stress transferred across the crack surfaces are derived under the coupled effect of crack opening displacement (COD) and shear sliding. With the proposed model, the mechanism of fibers contributing to the shear transfer can be understood and the effect of various micromechanical parameters can be investigated. The simulation results can provide insight on the behavior of ECC under shear loading when cracks are propagating under mixed mode.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Dark matter directional detection: comparison of the track direction determination

Several directional techniques have been proposed for a directional detection of Dark matter, among others anisotropic crystal detectors, nuclear emulsion plates, and low-pressure gaseous TPCs. The key point is to get access to the initial direction of the nucleus recoiling due to the elastic scattering by a WIMP. In this article, we aim at estimating, for each method, how the information of the recoil track initial direction is preserved in different detector materials. We use the SRIM simulation code to emulate the motion of the first recoiling nucleus in each material. We propose the use of a new observable, D , to quantify the preservation of the initial direction of the recoiling nucleus in the detector. We show that in an emulsion mix and an anisotropic crystal, the initial direction is lost very early, while in a typical TPC gas mix, the direction is well preserved.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Microstructure modeling of nuclear structural materials: Recent progress and future directions

Modeling and simulation of microstructures are essential to understand the complex responses and behaviors of nuclear materials in extreme environments. The needs to assess the extended life operation as well as the growing interest in accelerating nuclear materials development and qualification have stimulated the use of high-fidelity multiscale models aided by empirical and ab initio data. This paper reviews the role of various models across different length and time scales in investigating irradiation effects on microstructure evolution and degradation, in particular the embrittlement caused by radiation induced or enhanced formation of nanoscale chemical heterogeneities. The strength and limitations of these models, including classical rate theories, cluster dynamics, phase-field methods, and atomistic models informed by ab initio energies, are discussed with seminal examples. Challenges regarding the lack of thermo-kinetic data and theoretical treatments considering chemical complexities and magnetic excitations, as well as the stabilizing effect by excess point defects in nuclear structural materials are presented, along with potential solutions based on ab initio informed surrogate energy models and statistical sampling by Monte Carlo simulations. Further, the review then highlights the opportunities to leverage the advantages of different methods by establishing hybrid models by shared variables or coupled codes and applications. Finally, the review concludes with forward-looking remarks on how the use of physics-based models can aid the improvement of machine-learning models of property degradation and vice versa.

36 MATERIALS SCIENCE↗
DOE OSTI2022

On Residual Stresses and Reference Temperatures in Thermomechanical Simulations of Photovoltaic Modules Using the Finite Element Method

Thermomechanical simulation of photovoltaic (PV) modules using the finite element method (FEM) is a useful tool to evaluate module design features in terms of structural integrity, reliability, and durability. One of the main challenges in the numerical modeling of a PV module is the incorporation of residual stresses induced by the manufacturing process. Modeling assumptions and abstractions are necessary to limit the model complexity and reduce the computational time. However, oversimplifications and incorrect assumptions can lead to erroneous numerical results. Unfortunately, much simulation work still neglects process-induced stresses. This can lead to incorrect predictions of the stress-strain history and erroneous conclusions during the design process. In this work, we review current modeling practices for incorporating process-induced stresses, and contrast numerical models that consider residual stresses with those that neglect them. We find that the simulation objective and available material properties dictate which process steps need to be modeled, and explore in depth the modeling of residual stresses induced by the lamination process. We demonstrate that a simplified cooldown procedure at the beginning of the simulation can increase the model accuracy and discuss appropriate choices for starting and reference temperatures in the finite element model.

14 SOLAR ENERGY↗
DOE OSTI2017

In-Pile Instrumentation Initiative: A Multidisciplinary Scientific Approach for Characterization of Fuels and Materials

The In-Pile Instrumentation Initiative (I3) will conduct research needed to develop and deploy unique instruments to characterize the behavior of fuels and materials during irradiation tests conducted by Nuclear Energy (NE) programs within the Department of Energy. (Vision) I3 will provide real-time, accurate, spatially resolved information regarding performance of fuels and materials that can be directly tied to microstructure. This vision is reflected in the research direction of several NE programs that have identified a need to correlate material performance with evolving microstructure. Currently, these relationships can only be inferred through examination of materials in a post-irradiation environment. Realization of this vision will involve a sharp departure from the current approach that prioritizes instrument reliability over delivering optimal measurement capabilities. To realize this vision will require technical breakthroughs in several key areas, including materials science, modeling and simulation, advanced manufacturing, and instrument development. Insights gained from this initiative will be critical for advancing a number of NE objectives. Examples include expediting the development of accident-tolerant fuels, providing a deep understanding of materials suitable for the extreme environments associated with new reactor technologies, and providing unparalleled validation metrics for new science-based fuel performance codes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Effectiveness of Vibration-Damping Coatings

The effectiveness of vibration-damping coatings is assessed by simulation. The experimental characteristics of the coatings are presented. An algorithm is proposed for assessment of the expected dynamic parameters of structures as a function of their shape and the characteristics of the vibration-damping materials.

42 ENGINEERING↗
NASA NTRS1973

Oxidation resistant carbon-carbon composite for Space Shuttle application.

An oxidation resistant carbon-carbon composite has been developed for use on the NASA Space Shuttle Orbiter Vehicle which can function on the high temperature surfaces to satisfy the 100 mission reuse capability requirement. This paper describes the design requirements, materials and processes developed, and the successful testing of simulated full-scale prototype hardware. Materials considerations are illustrated, including strength and oxidation testing, along with physical property determinations, characterizing the material over the predicted temperature range of use.

Rogers, D. C.↗
NASA NTRS2013

Mechanical Testing of Carbon Based Woven Thermal Protection Materials

Three Dimensional Woven thermal protection system (TPS) materials are one of the enabling technologies for mechanically deployable hypersonic decelerator systems. These materials have been shown capable of serving a dual purpose as TPS and as structural load bearing members during entry and descent operations. In order to ensure successful structural performance, it is important to characterize the mechanical properties of these materials prior to and post exposure to entry-like heating conditions. This research focuses on the changes in load bearing capacity of woven TPS materials after being subjected to arcjet simulations of entry heating. Preliminary testing of arcjet tested materials [1] has shown a mechanical degradation. However, their residual strength is significantly more than the requirements for a mission to Venus [2]. A systematic investigation at the macro and microstructural scales is reported here to explore the potential causes of this degradation. The effects of heating on the sizing (an epoxy resin coating used to reduce friction and wear during fiber handling) are discussed as one of the possible causes for the decrease in mechanical properties. This investigation also provides valuable guidelines for margin policies for future mechanically deployable entry systems.

Pham, John↗