Enabling Solar Thermal Propulsion with Computational Materials Design
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Haskins, Justin B.↗
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Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design
Integrated computational materials techniques that span the atomistic and continuum scales have the potential to aid the design and manufacturing of thermal protection materials. Two cases demonstrating the practical application of these methods are discussed. Case one examines the selection of a high temperature coating for carbon/carbon, with the target application being a solar thermal propulsion heat exchanger. The performance of various refractory metal and metal-carbide coatings is characterized considering extreme thermal (3500 K) and chemical (hydrogen flows) conditions. The recession rate, hydrogen leakage, and likelihood of mechanical failure are characterized and provide directions for further experimental investigation. Case two examines the process optimization of a heat shield material composed of a woven silica fiber preform and cyanate ester resin. Frequently, internal voids were found to be present in this composite after the resin infusion and curing stages of manufacturing. Using the manufacturing conditions, computations indicate that both water adsorption and resin cure shrinkage are contributing factors to void formation. The results suggest an alternative process configuration for curing that would mitigate voids.
thermal protection↗
Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design
Integrated computational materials techniques that span the atomistic and continuum scales have the potential to aid the design and manufacturing of thermal protection materials. Two cases demonstrating the practical application of these methods are discussed. Case one examines the selection of a high temperature coating for carbon/carbon, with the target application being a solar thermal propulsion heat exchanger. The performance of various refractory metal and metal-carbide coatings is characterized considering extreme thermal (3500 K) and chemical (hydrogen flows) conditions. The recession rate, hydrogen leakage, and likelihood of mechanical failure are characterized and provide directions for further experimental investigation. Case two examines the process optimization of a heat shield material composed of a woven silica fiber preform and cyanate ester resin. Frequently, internal voids were found to be present in this composite after the resin infusion and curing stages of manufacturing. Using the manufacturing conditions, computations indicate that both water adsorption and resin cure shrinkage are contributing factors to void formation. The results suggest an alternative process configuration for curing that would mitigate voids.
Haskins, Justin↗
Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design
Integrated computational materials techniques that span the atomistic and continuum scales have the potential to aid the design and manufacturing of thermal protection materials. Two cases demonstrating the practical application of these methods are discussed. Case one examines the selection of a high temperature coating for carbon/carbon, with the target application being a solar thermal propulsion heat exchanger. The performance of various refractory metal and metal-carbide coatings is characterized considering extreme thermal (3500 degrees Kelvin) and chemical (hydrogen flows) conditions. The recession rate, hydrogen leakage, and likelihood of mechanical failure are characterized and provide directions for further experimental investigation. Case two examines the process optimization of a heat shield material composed of a woven silica fiber preform and cyanate ester resin. Frequently, internal voids were found to be present in this composite after the resin infusion and curing stages of manufacturing. Using the manufacturing conditions, computations indicate that both water adsorption and resin cure shrinkage are contributing factors to void formation. The results suggest an alternative process configuration for curing that would mitigate voids.
Thermal Protection↗
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↗
Computer-Aided Design Of Sheet-Material Parts
Computer-aided-design system partly automates tedious process of designing and guiding assembly of small pieces of flat sheet material into large surfaces that approximate smoothly curved surfaces having complicated three-dimensional shapes. Capability provides for flexibility enabling designer to assess quickly and easily effects of changes in design in making engineering compromises among various sizes and shapes. Saves time and money in both design and fabrication. Used in rocket-engine application and other applications requiring design of sheet-material parts.
Gilbert, Jeffrey L.↗
Tortuosity Computations of Porous Materials using the Direct Simulation Monte Carlo
Low-density carbon fiber preforms, used as thermal protection systems (TPS) materials for planetary entry systems, have permeable, highly porous microstructures consisting of interlaced fibers. Internal gas transport in TPS is important in modeling the penetration of hot boundary-layer gases and the in-depth transport of pyrolysis and ablation products. The gas effective diffusion coefficient of a porous material must be known before the gas transport can be modeled in material response solvers; however, there are very little available data for rigid fibrous insulators used in heritage TPS.The tortuosity factor, which reflects the efficiency of the percolation paths, can be computed from the effective diffusion coefficient of a gas inside a porous material and is based on the micro-structure of the material. It is well known, that the tortuosity factor is a strong function of the Knudsen number. Due to the small characteristic scales of porous media used in TPS applications (typical pore size of the order of 50 micron), the transport of gases can occur in the rarefied and transitional regimes, at Knudsen numbers above 1. A proper way to model the gas dynamics at these conditions consists in solving the Boltzmann equation using particle-based methods that account for movement and collisions of atoms and molecules.In this work we adopt, for the first time, the Direct Simulation Monte Carlo (DSMC) method to compute the tortuosity factor of fibrous media in the rarefied regime. To enable realistic simulations of the actual transport of gases in the porous medium, digitized computational grids are obtained from X-ray micro-tomography imaging of real TPS materials. The SPARTA DSMC solver is used for simulations. Effective diffusion coefficients and tortuosity factors are obtained by computing the mean-square displacement of diffusing particles.We first apply the method to compute the tortuosity factors as a function of the Knudsen number for computationally designed materials such as random cylindrical fibers and packed bed of spheres with prescribed porosity. Results are compared to literature values obtained using random walk methods in the rarefied and transitional regime and a finite-volume method for the continuum regime. We then compute tortuosity factors for a real carbon fiber material with a transverse isotropic structure (FiberForm), quantifying differences between through-thickness and in-plain tortuosities at various Knudsen regimes.
Tortuosity↗
Computational Materials Program for Alloy Design
The research program sponsored by this grant, "Computational Materials Program for Alloy Design", covers a period of time of enormous change in the emerging field of computational materials science. The computational materials program started with the development of the BFS method for alloys, a quantum approximate method for atomistic analysis of alloys specifically tailored to effectively deal with the current challenges in the area of atomistic modeling and to support modern experimental programs. During the grant period, the program benefited from steady growth which, as detailed below, far exceeds its original set of goals and objectives. Not surprisingly, by the end of this grant, the methodology and the computational materials program became an established force in the materials communitiy, with substantial impact in several areas. Major achievements during the duration of the grant include the completion of a Level 1 Milestone for the HITEMP program at NASA Glenn, consisting of the planning, development and organization of an international conference held at the Ohio Aerospace Institute in August of 2002, finalizing a period of rapid insertion of the methodology in the research community worlwide. The conference, attended by citizens of 17 countries representing various fields of the research community, resulted in a special issue of the leading journal in the area of applied surface science. Another element of the Level 1 Milestone was the presentation of the first version of the Alloy Design Workbench software package, currently known as "adwTools". This software package constitutes the first PC-based piece of software for atomistic simulations for both solid alloys and surfaces in the market.Dissemination of results and insertion in the materials community worldwide was a primary focus during this period. As a result, the P.I. was responsible for presenting 37 contributed talks, 19 invited talks, and publishing 71 articles in peer-reviewed journals, as detailed later in this Report.
Bozzolo, Guillermo↗
Emerging Materials Technologies That Matter to Manufacturers
A brief overview of emerging materials technologies. Exploring the weight reduction benefit of replacing Carbon Fiber with Carbon Nanotube (CNT) in Polymer Composites. Review of the benign purification method developed for CNT sheets. The future of manufacturing will include the integration of computational material design and big data analytics, along with Nanomaterials as building blocks.
nanomaterials↗
Soft computing in design and manufacturing of advanced materials
The potential of fuzzy sets and neural networks, often referred to as soft computing, for aiding in all aspects of manufacturing of advanced materials like ceramics is addressed. In design and manufacturing of advanced materials, it is desirable to find which of the many processing variables contribute most to the desired properties of the material. There is also interest in real time quality control of parameters that govern material properties during processing stages. The concepts of fuzzy sets and neural networks are briefly introduced and it is shown how they can be used in the design and manufacturing processes. These two computational methods are alternatives to other methods such as the Taguchi method. The two methods are demonstrated by using data collected at NASA Lewis Research Center. Future research directions are also discussed.
Cios, Krzysztof J.↗
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↗
TPSAS-NF1676L-13080-DND
Aerospace structural metallic materials require a rigorous, expensive, and time consuming qualification procedure prior to their implementation onto an air vehicle system. This requirement creates a buffer that limits how quickly (if at all) promising new materials get introduced and fully adopted. The changing landscape of metallic material manufacturing creates a strong need for a fresh approach to qualification. The shift away from a process-specified approach towards an outcome-based approach will be necessary in order to take full advantage of benefits new manufacturing methods have to offer. The combination of additive manufacturing with computationally driven materials design holds tremendous promise to create revolutionary new materials. Consideration for how these new materials get into the marketplace must become a priority.
Craig A. Brice↗
Computationally Guided Design of Polymer-Coated Microparticles as Reusable Materials
Long-duration space exploration missions and sustained lunar or Martian surface operations present greater demands for multifunctional and reusable materials. By scaling down the amount of material to be launched from Earth, both mission cost and risk can be reduced. In this regard, leveraging in-space manufacturing capabilities with reusable feedstock materials is an attractive option, as it will allow for articles to be generated on demand, utilized, and then recycled for additional use. NASA’s Enabling Sustained Presence Using Recyclables (ESPUR) project aims to develop reusable materials using polymer-coated microparticles that are bonded via reversible Diels-Alder reactions, where only modest heat is needed to trigger the reverse reaction and enable reuse. For proof-of-concept demonstration, research is currently focused on the fabrication of epoxy microparticles that contain a copoly(carbonate urethane) coating with maleimide and furan functionalities. Here, we discuss the integration of computational materials modeling approaches to help navigate the large design space in this development effort. We perform molecular dynamics (MD) simulations with atomistic and coarse-grained models of the copolymer, which allow us to evaluate the effects of design parameters like the molecular weight and composition on the molecular interactions and chain dynamics. We show how the properties change with the reversible bonds. We also leverage discrete element method (DEM) simulations to assess how microparticle design parameters like the size ratio and volume fraction can be tuned to increase the packing density and number of microparticle contacts to improve the mechanical properties. Our results demonstrate how computational tools can be used in close collaboration with experimental efforts to accelerate material design.
reusable materials↗
Materials manual for use with TRW space radiator-condenser design and performance analysis computer programs
Thermophysical properties of working fluids and tube, header, and fin materials and compatibility analysis for design of space electric power radiator-condenser systems
CONDENSER RADIATOR↗
Application of Ab Initio Methods in the Development of Advanced Technical Ceramics
A significant need exists to develop materials not only capable of providing desired electronic and mechanical properties but also survival at extreme temperatures during service and device fabrication, such as co-firing. Computational methods offers an efficient and systematic manner to design new materials and guide their development. As an example computational -based material approaches can be used to determine the suitability of a given materials as a practical thermoelectric for energy harvesting. In this presentation examples are given of applications to relevant technical ceramics such as thermoelectrics, dielectrics, and magnetic systems. The calculation were based on density functional theory and carried out with norm conserving and projector augmented wave (PAW) methods using commercial codes Materials Studio ( Biovia, Inc) with the Cambridge Serial Total Energy Package (CASTEP) and MedeA (Materials Design Inc.) utilizing the Vienna Ab-initio Simulation Package (VASP) as the respective computational engines. This study makes predictions of relevant technical properties of ceramic materials.
thermoelectric↗
Materials properties data base computerization
Material property data plays a key role in the design of jet engine components. Consistency, accuracy and efficient use of material property data is of prime importance to the engineering community. The system conception, development, implementation, and future plans for computer software that captures the Material Properties Handbook into a scientific data base are described. The engineering community is given access to raw data and property curves, display of multiple curves for material evaluation and selection, direct access by design analysis computer programs, display of the material specification, and a historical repository for the material evolution. The impact of this activity includes significant productivity gains and cost reductions; all users have access to the same information nd provides consistent, rapid response to the needs of the engineering community. Future plans include incorporating the materials properties data base into a network environment to access information from other data bases and download information to engineering work stations.
Baur, R. G.↗
Multi-Scale Materials Design for Inflight Icing Mitigation
Future ice protection system development needs to integrate product and material design in a computational environment in order to analyze and enhance system performance.
rotorcraft↗
Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2
Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.
Lawson, John W.↗