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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Computational Design of Materials: Planetary Entry to Electric Aircraft and Beyond

NASA's projects and missions push the bounds of what is possible. To support the agency's work, materials development must stay on the cutting edge in order to keep pace. Today, researchers at NASA Ames Research Center perform multiscale modeling to aid the development of new materials and provide insight into existing ones. Multiscale modeling enables researchers to determine micro- and macroscale properties by connecting computational methods ranging from the atomic level (density functional theory, molecular dynamics) to the macroscale (finite element method). The output of one level is passed on as input to the next level, creating a powerful predictive model.

Materials Design↗
NASA NTRS2018

Vision 2040: A Roadmap for Integrated, Multiscale Modeling and Simulation of Materials and Systems

Over the last few decades, advances in high-performance computing, new materials characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) and additive manufacturing have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. While these advances have driven significant progress in the development of aerospace components and systems, that progress has been limited by persistent technology and infrastructure challenges that must be overcome to realize the full potential of integrated materials and systems design and simulation modeling throughout the supply chain. As a result, NASA's Transformational Tools and Technology (TTT) Project sponsored a study (performed by a diverse team led by Pratt & Whitney) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. This report describes the findings of this 2040 Vision study (e.g., the 2040 vision state; the required interdependent core technical work areas, Key Element (KE); identified gaps and actions to close those gaps; and major recommendations) which constitutes a community consensus document as it is a result of over 450 professionals input obtain via: 1) four society workshops (AIAA, NAFEMS, and two TMS), 2) community-wide survey, and 3) the establishment of 9 expert panels (one per KE) consisting on average of 10 non-team members from academia, government and industry to review, update content, and prioritize gaps and actions. The study envisions the development of a cyber-physical-social ecosystem comprised of experimentally verified and validated computational models, tools, and techniques, along with the associated digital tapestry, that impacts the entire supply chain to enable cost-effective, rapid, and revolutionary design of fit-for-purpose materials, components, and systems. Although the vision focused on aeronautics and space applications, it is believed that other engineering communities (e.g., automotive, biomedical, etc.) can benefit as well from the proposed framework with only minor modifications. Finally, it is TTT's hope and desire that this vision provides the strategic guidance to both public and private research and development decision makers to make the proposed 2040 vision state a reality and thereby provide a significant advancement in the United States global competitiveness.

multi-scale modeling↗
NASA NTRS1974

A computer program for plotting stress-strain data from compression, tension, and torsion tests of materials

A computer program for plotting stress-strain curves obtained from compression and tension tests on rectangular (flat) specimens and circular-cross-section specimens (rods and tubes) and both stress-strain and torque-twist curves obtained from torsion tests on tubes is presented in detail. The program is written in FORTRAN 4 language for the Control Data 6000 series digital computer with the SCOPE 3.0 operating system and requires approximately 110000 octal locations of core storage. The program has the capability of plotting individual strain-gage outputs and/or the average output of several strain gages and the capability of computing the slope of a straight line which provides a least-squares fit to a specified section of the plotted curve. In addition, the program can compute the slope of the stress-strain curve at any point along the curve. The computer program input and output for three sample problems are presented.

Greenbaum, A.↗
NASA NTRS2018

2040 Vision: A Roadmap for Integrated, Multiscale Materials and System Modeling and Simulation

Over the last few decades, advances in high-performance computing, new materials characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) and additive manufacturing have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. While these advances have driven significant progress in the development of aerospace components and systems, that progress has been limited by persistent technology and infrastructure challenges that must be overcome to realize the full potential of integrated materials and systems design and simulation modeling throughout the supply chain. As a result, NASA's Transformational Tools and Technology (TTT) Project sponsored a study (performed by a team led by Pratt & Whitney) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. This talk will describe the findings of this 2040 Vision study (e.g., the 2040 vision state; the required interdependent core technical work areas, Key Element (KE); associated critical gaps and actions to close those gaps; and major recommendations). This roadmap is a community consensus document and is a result of over 450 professionals input obtain via: i) four society workshops (AIAA, NAFEMS, and two TMS), ii) community-wide survey, and iii) the establishment of 9 expert panels (one per key element) consisting on average 10 non-team members from academia, government and industry to review, update content, and prioritize gaps and actions. It is NASA's hope and desire that this roadmap provides the strategic guidance to both public and private research and development decision makers to make the proposed 2040 vision state a reality and thereby provide a significant advancement in the United States global competitiveness.

Multiscale Modeling↗
NASA NTRS2003

Use of Computed Tomography for Characterizing Materials Grown Terrestrially and in Microgravity

Computed Tomography (CT) has advanced considerably since being responsible for such dramatic advances in diagnostics within the medical field. It has become a major tool in non destructive evaluation (NDE), and is used in many fields as diverse as coal-mining to metal solidification to examination of rock cores. A review of industrial applications has been written by Dennis. It is only recently that the technique has been seriously used to determine composition through precise measurement of density. While such applications are restricted to cases when there is no ambiguity in the relationship of composition to density. Thus alloy solid solutions lend themselves to compositional analysis provided there is a large change in density with composition. The technique is most useful when rapid non-destructive evaluation is needed. Such cases will occur with samples returning from the International Space Station (ISS) when knowledge of the results could affect future strategies for processing of on-board samples. Experiments from those Principal Investigators (PI) that are most likely to benefit from early CT scanning are discussed. With a dearth of samples, the major emphasis in the first part of this project has been on preparing suitable standards, optimizing the CT technique for these applications, and using the CT system to determine density variations with temperature. An interesting application of CT has been in the examination of meteorites, which can be classified as space-grown materials and will certainly have solidified in a low gravity environment.

Gillies, Donald C.↗
NASA NTRS1974

Method of Characteristics Calculations and Computer Code for Materials with Arbitrary Equations of State and Using Orthogonal Polynomial Least Square Surface Fits

A numerical scheme using the method of characteristics to calculate the flow properties and pressures behind decaying shock waves for materials under hypervelocity impact is developed. Time-consuming double interpolation subroutines are replaced by a technique based on orthogonal polynomial least square surface fits. Typical calculated results are given and compared with the double interpolation results. The complete computer program is included.

Chang, T. S.↗
NASA NTRS2019

2040 Vision Study: an Enlargement of Model Based Engineering

Over the last few decades, advances in high-performance computing, new materials characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) and additive manufacturing have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. As a result, NASA's Transformational Tools and Technology (TTT) Project sponsored a study (performed by a team led by Pratt & Whitney) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. This talk will briefly review the findings of this 2040 Vision study (e.g., the 2040 vision state; the required interdependent core technical work areas, Key Element (KE); associated critical gaps and actions to close those gaps; and major recommendations). The study, NASA CR 2018- 219771, envisions the development of a cyber-physical-social ecosystem comprised of experimentally verified and validated computational models, tools, and techniques, along with the associated digital tapestry, that marries two non-mutually exclusive paradigms _ "design of the materials" (material scientist viewpoint) and "design with the materials" (structural analyst viewpoint) _ into a concurrent transformational paradigm that impacts the entire supply chain to enable cost-effective, rapid, and revolutionary design of fit-for-purpose materials, components, and systems. Although the vision focused on aeronautics and space applications, it is believed that other engineering communities (e.g., automotive, biomedical, etc.) can benefit as well from the proposed framework with only minor modifications. Finally, it is TTT's hope and desire that this vision provides the strategic guidance to both public and private research and development decision makers to make the proposed 2040 vision state a reality and thereby provide a significant advancement in the United States global competitiveness.

Arnold, Steven M.↗
NASA NTRSDate not supplied

2040 Vision Study: NASA’s T3 Implementation Activities

Over the last few decades, advances in high-performance computing, new materials characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) and additive manufacturing have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. As a result, NASA’s Transformational Tools and Technology (TTT) Project sponsored a study (performed by a team led by Pratt & Whitney) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. This talk will briefly review the findings of this 2040 Vision study (e.g., the 2040 vision state; the required interdependent core technical work areas, Key Element (KE); associated critical gaps and actions to close those gaps; and major recommendations) and discuss NASA’s TTT implementation activities, with special emphasis on recent accomplishments. The study, NASA CR 2018- 219771, envisions the development of a cyber-physical-social ecosystem comprised of experimentally verified and validated computational models, tools, and techniques, along with the associated digital tapestry, that marries two non-mutually exclusive paradigms – “design of the materials” (material scientist viewpoint) and “design with the materials” (structural analyst viewpoint) – into a concurrent transformational paradigm that impacts the entire supply chain to enable cost-effective, rapid, and revolutionary design of fit-for-purpose materials, components, and systems. Although the vision focused on aeronautics and space applications, it is believed that other engineering communities (e.g., automotive, biomedical, etc.) can benefit as well from the proposed framework with only minor modifications. Finally, it is TTT’s hope and desire that this vision provides the strategic guidance to both public and private research and development decision makers to make the proposed 2040 vision state a reality and thereby provide a significant advancement in the United State's global competitiveness

Materials↗
NASA NTRS1994

Simulation studies for surfaces and materials strength

Computer simulation studies were conducted to investigate materials properties. All the calculations were carried out using atomic level simulation techniques which are based on semiempirical or model functions. During this project, functions with varying degrees of complexity were derived and employed in simulations. Investigations include covalently bonded materials as well as systems involving metal atoms. For small clusters calculated results provided information on various energy- and structure-related properties along with vibrational characteristics. Also, energy barriers for configurational transitions were calculated for selected cases. Simulation calculations for surfaces produced new results in areas related to surface energies, reconstructions and relaxations, surface defects, surface stresses as well as adsorption and nucleation processes. Simulations were also performed on bulk materials. Calculated results provided an atomic level understanding on energetics and structures of point defects, crystal stability, elastic properties, and materials strength for various systems. Calculations involving polymeric materials include studies of polar polymer melts and polymer/solid interfaces. Simulations employing specially developed codes provided significant information about energetics and conformational characteristics of different polymeric chains.

Halicioglu, Timur↗
NASA NTRS1994

Computational Simulation of the Formation and Material Behavior of Ice

Computational methods are described for simulating the formation and the material behavior of ice in prevailing transient environments. The methodology developed at the NASA Lewis Research Center was adopted. A three dimensional finite-element heat transfer analyzer was used to predict the thickness of ice formed under prevailing environmental conditions. A multi-factor interaction model for simulating the material behavior of time-variant ice layers is presented. The model, used in conjunction with laminated composite mechanics, updates the material properties of an ice block as its thickness increases with time. A sample case of ice formation in a body of water was used to demonstrate the methodology. The results showed that the formation and the material behavior of ice can be computationally simulated using the available composites technology.

Tong, Michael T.↗
NASA NTRS2000

Computational Nanotechnology of Materials, Devices, and Machines: Carbon Nanotubes

The mechanics and chemistry of carbon nanotubes have relevance for their numerous electronic applications. Mechanical deformations such as bending and twisting affect the nanotube's conductive properties, and at the same time they possess high strength and elasticity. Two principal techniques were utilized including the analysis of large scale classical molecular dynamics on a shared memory architecture machine and a quantum molecular dynamics methodology. In carbon based electronics, nanotubes are used as molecular wires with topological defects which are mediated through various means. Nanotubes can be connected to form junctions.

Srivastava, Deepak↗
NASA NTRS2001

Computational Nanotechnology of Materials, Electronics and Machines: Carbon Nanotubes

This report presents the goals and research of the Integrated Product Team (IPT) on Devices and Nanotechnology. NASA's needs for this technology are discussed and then related to the research focus of the team. The two areas of focus for technique development are: 1) large scale classical molecular dynamics on a shared memory architecture machine; and 2) quantum molecular dynamics methodology. The areas of focus for research are: 1) nanomechanics/materials; 2) carbon based electronics; 3) BxCyNz composite nanotubes and junctions; 4) nano mechano-electronics; and 5) nano mechano-chemistry.

Srivastava, Deepak↗
NASA NTRS1992

Computational techniques in tribology and material science at the atomic level

Computations in tribology and material science at the atomic level present considerable difficulties. Computational techniques ranging from first-principles to semi-empirical and their limitations are discussed. Example calculations of metallic surface energies using semi-empirical techniques are presented. Finally, application of the methods to calculation of adhesion and friction are presented.

Ferrante, J.↗
NASA NTRS2001

Computational Nanotechnology of Molecular Materials, Electronics, and Actuators with Carbon Nanotubes and Fullerenes

The role of computational nanotechnology in developing next generation of multifunctional materials, molecular scale electronic and computing devices, sensors, actuators, and machines is described through a brief review of enabling computational techniques and few recent examples derived from computer simulations of carbon nanotube based molecular nanotechnology.

Srivastava, Deepak↗
NASA NTRS1993

Proton irradiation on materials

A computer code is developed by utilizing a radiation transport code developed at NASA Langley Research Center to study the proton radiation effects on materials which have potential application in NASA's future space missions. The code covers the proton energy from 0.01 Mev to 100 Gev and is sufficient for energetic protons encountered in both low earth and geosynchronous orbits. With some modification, the code can be extended for particles heavier than proton as the radiation source. The code is capable of calculating the range, stopping power, exit energy, energy deposition coefficients, dose, and cumulative dose along the path of the proton in a target material. The target material can be any combination of the elements with atomic number ranging from 1 to 92, or any compound with known chemical composition. The generated cross section for a material is stored and is reused in future to save computer time. This information can be utilized to calculate the proton dose a material would receive in an orbit when the radiation environment is known. It can also be used to determine, in the laboratory, the parameters such as beam current of proton and irradiation time to attain the desired dosage for accelerated ground testing of any material. It is hoped that the present work be extended to include polymeric and composite materials which are prime candidates for use as coating, electronic components, and structure building. It is also desirable to determine, for ground testing these materials, the laboratory parameters in order to simulate the dose they would receive in space environments. A sample print-out for water subject to 1.5 Mev proton is included as a reference.

Chang, C. Ken↗
NASA NTRS2002

Computational Nanotechnology Molecular Electronics, Materials and Machines

This presentation covers research being performed on computational nanotechnology, carbon nanotubes and fullerenes at the NASA Ames Research Center. Topics cover include: nanomechanics of nanomaterials, nanotubes and composite materials, molecular electronics with nanotube junctions, kinky chemistry, and nanotechnology for solid-state quantum computers using fullerenes.

Srivastava, Deepak↗
NASA NTRSDate not supplied

Advanced Materials for the Lunar Surface: Multiscale Computational Design of Refractory Alloys and Carbides

Emerging operational environments, such as the lunar surface, present novel challenges for NASA and drive the need for advanced materials in applications like fission surface power systems. To address these demands, computational materials science is rapidly evolving to augment or replace costly and hazardous empirical testing. Although materials selection at NASA remains predominantly experimentally driven, advanced simulation methodologies are being steadily integrated into the engineering lifecycle. This work details the application of multiscale simulation techniques—including first-principles calculations, CALPHAD, dislocation dynamics, and molecular dynamics—at NASA's Ames Research Center to evaluate advanced materials for extreme environments. First, we present contributions to the Space Nuclear Propulsion Project. Be-cause propellant channel coatings in nuclear thermal rockets must withstand high-pressure, high-temperature hydro-gen, optimizing these materials is critical. First-principles calculations were employed to establish a rigorous quantitative and qualitative understanding of the behavior of the refractory carbides ZrC, NbC, and their mixtures in high-enthalpy hydrogen environments. This necessitated the generation of high-fidelity thermodynamic models for both stoichiometric and carbon-depleted carbides, both with and without the presence of hydrogen. Furthermore, we highlight efforts under the Refractory Alloy Additive Manufacturing Build Optimization (RAAMBO) project, where existing and novel alloy compositions were assessed for additive manufacturing printability and subsequent performance in applications such as heat pipes and rocket nozzle extensions. This was accomplished through a comprehensive multiscale simulation framework that bridged the gap from the nanometer to the millimeter scale. Across both initiatives, rigorous validation against empirical data was prioritized. By systematically employing a verified and validated computational frame-work, we demonstrate how simulation effectively supports multidisciplinary engineering efforts, builds project-wide confidence, and drives critical materials development.

computational materials↗