Results for “Materials science, Computer science, Information sciences” — Page 14

DOE OSTI2021

An efficient computational framework for charge density estimation in twisted bilayer graphene

Electronic properties such as band structure and Fermi velocity in low-angle twisted bilayer graphene (TBG) are intrinsically dependent on the atomic structure. Rigid rotation between individual graphene layers provides an approximate description of the bilayer symmetry. Upon relaxation, in-plane displacement of the atoms in low angle TBG causes a change in the symmetry through the enlargement of the AB stacking regions and the reduction in size of AA and SP stacking regions. However, the effect of this in-plane relaxation on the charge density remains unexplored, because the necessary electronic structure calculations of such large supercells of low twist angle TBG are computationally infeasible. Therefore, we develop a computationally efficient framework that enables the exploration of the charge density symmetry of the low twist angle TBG. This framework is based on the Fourier representation of the charge density which presents high intensity Bragg peaks. Here we find that with the decrease of twist angle, low intensity satellite peaks also become apparent. Our framework incorporates these satellite peaks which reveals transformation of symmetry in the charge density distribution from high to low twist angle TBG. One striking outcome is the demonstration of the electron localization in the AA region of low twist angle TBG. Our framework helps to explain the effect of the atomistic relaxation on the charge density distribution and thus, it provides information about exotic electronic properties of low twist angle TBG at a low computational expense.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Monitoring and prediction of porosity in laser powder bed fusion using physics-informed meltpool signatures and machine learning

In this work we accomplished the monitoring and prediction of porosity in laser powder bed fusion (LPBF) additive manufacturing process. This objective was realized by extracting physics-informed meltpool signatures from an in-situ dual-wavelength imaging pyrometer, and subsequently, analyzing these signatures via computationally tractable machine learning approaches. Porosity in LPBF occurs despite extensive optimization of processing conditions due to stochastic causes. Hence, it is essential to continually monitor the process with in-situ sensors for detecting and mitigating incipient pore formation. In this work a tall cuboid-shaped part (10 mm × 10 mm × 137 mm, material ATI 718Plus) was built with controlled porosity by varying laser power and scanning speed. This test caused various types of porosity, such as lack-of-fusion and keyhole formation, with varying degrees of severity in the part. The meltpool was continuously monitored using a dual-wavelength imaging pyrometer installed in the machine. Physically intuitive process signatures, such as meltpool length, temperature distribution, and ejecta (spatter) characteristics, were extracted from the meltpool images. Subsequently, relatively simple machine learning models, e.g., K-Nearest Neighbors, were trained to predict both the severity and type of porosity as a function of these physics-informed meltpool signatures. These models resulted in a prediction accuracy exceeding 95% (statistical F1-score). The same analysis was carried out with a complex, black-box deep learning convolutional neural network which directly used the meltpool images instead of physics-informed features. The convolutional neural network produced a comparable F1-score in the range of 89–97%. Finally, these results demonstrate that using pragmatic, physics-informed meltpool signatures within a simple machine learning model is as effective for flaw prediction in LPBF as using a complex and computationally demanding black-box deep learning model.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Logic operations with active topological defects

Logic operations performed by semiconductor-based transistors are the basis of modern computing. There is considerable interest in creating autonomous materials systems endowed with the capability to make decisions. In this work, we introduce the concept of using topological defects in active matter to perform logic operations. When an extensile active stress in a nematic liquid crystal is turned on, +1/2 defects can self-propel, in analogy to electron transport under a voltage gradient. By relying on hydrodynamic simulations of active nematics, we demonstrate that patterns of activity, when combined with surfaces imparting certain orientations, can be used to control the formation and transport of +1/2 defects. We further show that asymmetric high- and low-activity patterns can be used to create effective defect gates, tunnels, and amplifiers. The proposed active systems offer the potential to perform computations and transmit information in active soft materials, including actin-, tubulin-, and cell-based systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1997

Entropy Masking

This paper details two projects that use the World Wide Web (WWW) for dissemination of curricula that focus on remote sensing. 1) Presenting grade-school students with the concepts used in remote sensing involves educating the teacher and then providing the teacher with lesson plans. In a NASA-sponsored project designed to introduce students in grades 4 through 12 to some of the ideas and terminology used in remote sensing, teachers from local grade schools and middle schools were recruited to write lessons about remote sensing concepts they could use in their classrooms. Twenty-two lessons were produced and placed in seven modules that include: the electromagnetic spectrum, two- and three-dimensional perception, maps and topography, scale, remote sensing, biotic and abiotic concepts, and landscape chi rise. Each lesson includes a section that evaluates what students have learned by doing the exercise. The lessons, instead of being published in a workbook and distributed to a limited number of teachers, have been placed on a WWW server, enabling much broader access to the package. This arrangement also allows for the lessons to be modified after feedback from teachers accessing the package. 2) Two-year colleges serve to teach trade skills, prepare students for enrollment in senior institutions of learning, and more and more, retrain students who have college degrees in new technologies and skills. A NASA-sponsored curriculum development project is producing a curriculum using remote sensing analysis an Earth science applications. The project has three major goals. First, it will implement the use of remote sensing data in a broad range of community college courses. Second, it will create curriculum modules and classes that are transportable to other community colleges. Third, the project will be an ongoing source of data and curricular materials to other community colleges. The curriculum will have these course pathways to a certificate; a) a Science emphasis, b) an Arts and Letters emphasis, and c) a Computer Science emphasis Each pathway includes course work in remote sensing, geographical information systems (GIS), computer science, Earth science, software and technology utilization, and communication. Distribution of products from this project to other two-year colleges will be accomplished using the WWW.

Watson, Andrew B.↗

DOE OSTI2020

Quasiparticle Couplings in Transport of Heat, Charge, and Spin for Novel Energy Materials. Final report

Understanding the microscopic processes involved in the transport and conversion of energy from the atomic-scale to the meso-scale is critical for the development of next-generation materials for energy conversion and information processing. The goal of this program was to elucidate the couplings between microscopic degrees-of-freedom of atomic vibrations, spins, and electrons, which underpin heat, charge, and spin transport. This project systematically investigated these quasi-particle interactions, using state-of-the-art neutron scattering techniques, combined with first-principles computer simulations. This research program uncovered new information and understanding, which helps to rationalize materials properties based on the interplay of their atomistic degrees of freedom.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Los Alamos National Laboratory R&D Intern

This report details the responsibilities, outcomes, and project details of a summer R&D internship at Los Alamos National Laboratory (LANL). LANL is a multidisciplinary laboratory that focuses on current cutting-edge research in many fields such as national security, engineering, materials science, computational modeling, and advanced manufacturing. The goal of the internship project was to work with lab engineers and resources to develop an energy absorbing structure for high-velocity impact applications. The successful development of this technology and methodology would not only positively impact future project funding but also contribute to the laboratory's commitment to solve national security challenges through simultaneous excellence. Such devices would also support efforts surrounding the research and development of energy absorbing structures and would provide new vital information backed by experimentation. Different computational and modeling methods were used to design these structures, in addition to qualitative background information provided by past literature. The resultant designs were successfully tested, and the test results were successfully quantified. From these results, new computational methods were developed through python programming and modeling to predict ideal materialistic properties for these structures given a sufficiently defined application.

36 MATERIALS SCIENCE↗

NASA NTRS2011

An Interim Report on NASA's Draft Space Technology Roadmaps

NASA has developed a set of 14 draft roadmaps to guide the development of space technologies under the leadership of the NASA Office of the Chief Technologist (OCT). Each of these roadmaps focuses on a particular technology area (TA). The roadmaps are intended to foster the development of advanced technologies and concepts that address NASA's needs and contribute to other aerospace and national needs. OCT requested that the National Research Council conduct a study to review the draft roadmaps, gather and assess relevant community input, and make recommendations and suggest priorities to inform NASA's decisions as it finalizes its roadmaps. The statement of task states that "based on the results of the community input and its own deliberations, the steering committee will prepare a brief interim report that addresses high-level issues associated with the roadmaps, such as the advisability of modifying the number or technical focus of the draft NASA roadmaps." This interim report, which does not include formal recommendations, addresses that one element of the study charge. NASA requested this interim report so that it would have the opportunity to make an early start in modifying the draft roadmaps based on feedback from the panels and steering committee. The final report will address all other tasks in the statement of task. In particular, the final report will include a prioritization of technologies, will describe in detail the prioritization process and criteria, and will include specific recommendations on a variety of topics, including many of the topics mentioned in this interim report. In developing both this interim report and the final report to come, the steering committee draws on the work of six study panels organized by technical area, loosely following the organization of the 14 roadmaps, as follows: A Panel 1: Propulsion and Power TA01 Launch Propulsion Systems TA02 In-Space Propulsion Technologies TA03 Space Power and Energy Storage Systems TA13 Ground and Launch Systems Processing B Panel 2: Robotics, Communications, and Navigation TA04 Robotics, TeleRobotics, and Autonomous Systems TA05 Communication and Navigation Systems C Panel 3: Instruments and Computing TA08 Science Instruments, Observatories, and Sensor Systems TA11 Modeling, Simulation, Information Technology, and Data Processing D Panel 4: Human Health and Surface Exploration TA06 Human Health, Life Support, and Habitation Systems TA07 Human Exploration Destination Systems E Panel 5: Materials Panel TA10 Nanotechnology TA12 Materials, Structures, Mechanical Systems, and Manufacturing TA14 Thermal Management Systems F Panel 6: Entry, Descent, and Landing Panel TA09 Entry, Descent, and Landing Systems In addition to drawing on the expertise represented on the steering committee and panels, the committee obtained input from each of 14 public workshops held on each of the 14 roadmaps. At these 1-day workshops, invited speakers, guests, and members of the public engaged in discussions on the different technology areas and their value to NASA. Broad community input was also solicited from a public website, where more than 240 public comments were received on the draft roadmaps in response to application of criteria (such as benefit, risk and reasonableness, and alignment with NASA and national goals) that the steering committee established. This interim report reflects the results of deliberations by the steering committee in light of these public inputs as well as additional inputs from the six panels. The steering committee's final report will be completed early in 2012. That report will prioritize the technologies that span the entire scope of the 14 roadmaps and provide additional guidance on crosscutting themes and other relevant topics.

Source record↗

DOE OSTI2021

Probabilistic effects of porosity and chemical kinetics on the shock initiation of an octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) based explosive

In this work, we investigate the effects of porosity and chemical reactivity on the shock initiation of an HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine)-based polymer bonded explosive due to thin flyer impact using two-dimensional mesoscale simulations. Microstructural samples are computationally generated, and the calculated shock response is compared to experiments. The sample dimensions are 0.1×1.05 mm 2 , and each sample accounts for grain scale heterogeneities, including randomized grain morphology and pore spacing. Simulations are performed using the Lawrence Livermore National Laboratory (LLNL) arbitrary Lagrangian–Eulerian multi-physics code ALE3D. Chemistry and equation of states are handled with LLNL's thermochemical code Cheetah. We employ a modified Arrhenius-based chemical kinetics model that scales the temperature exponent fitting parameter with flyer shock conditions. This new model is calibrated to the mean response of experimental shock initiation thresholds for three separate Kapton flyer thicknesses. A simplified shock initiation criterion is proposed, which classifies the macroscale initiation response based on cross-sectional temperature profiles of the shocked sample. This criterion is used to further investigate the probabilistic response of the sample to variations in the mean porosity and chemical kinetics rate, and we find an inverse correlation between the shock pressure and the confidence interval of the experimental threshold velocity. Furthermore, the methodology presented in this work for quantifying the probabilistic nature of shock initiation is material agnostic. These mesoscale studies may be used to inform continuum scale models and expedite the development of future, tailored energetic formulations.

36 MATERIALS SCIENCE↗

DOE OSTI2020