Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “materials simulations”

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 505 records · Page 28

Damage Characterization of EBC-SiCSiC Ceramic Matrix Composites Under Imposed Thermal Gradient Testing

Due to their high temperature capabilities, Ceramic Matrix Composite (CMC) components are being developed for use in hot-section aerospace engine applications. Harsh engine environments have led to the development of Environmental Barrier Coatings (EBCs) for silicon-based CMCs to further increase thermal and environmental capabilities. This study aims at understanding the damage mechanisms associated with these materials under simulated operating conditions. A high heat-flux laser testing rig capable of imposing large through-thickness thermal gradients by means of controlled laser beam heating and back-side air cooling is used. Tests are performed on uncoated composites, as well as CMC substrates that have been coated with state-of-the-art ceramic EBC systems. Results show that the use of the EBCs may help increase temperature capability and creep resistance by reducing the effects of stressed oxidation and environmental degradation. Also, the ability of electrical resistance (ER) and acoustic emission (AE) measurements to monitor material condition and damage state during high temperature testing is shown; suggesting their usefulness as a valuable health monitoring technique. Micromechanics models are used to describe the localized stress state of the composite system, which is utilized along with ER modeling concepts to develop an electromechanical model capable of characterizing material behavior.

protective coatings (nonmetallic)↗

Predicting Atomistic Transitions with Transformers

Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely computationally intensive. Even with large-scale, accelerated material simulations, the computational cost constrains the applicable domain in practice. Machine learning models, with the potential to learn the complex emergent behaviors governing atomistic transitions as a fast surrogate model, have great promise to predict transitions with a vastly reduced computational cost. Here, we demonstrate how transformers can be trained to predict atomistic transitions in nano-clusters. We show how we evaluate physical validity of the predictions and how a multitude of additional, different microstates can be generated by slightly varying the data provided to the model.

36 MATERIALS SCIENCE↗

Modeling instrumented test articles for Plasmatron X aerothermal environment

This work discusses the ablative response of thermal protection system materials when exposed to aerothermal environments. It focuses on modeling instrumented test article assemblies tested in the Plasmatron X inductively coupled plasma wind tunnel. For this purpose, as the samples are mounted to a water-cooled arm using numerous assembly components and are embedded with thermocouples for in-depth temperature measurements, the variation in ablative response of the samples as a result of these components is studied. The aerothermal boundary conditions for Plasmatron X are obtained for hypersonic flight-relevant conditions using the multi-physics aerothermal framework built at the University of Illinois at Urbana-Champaign. For simulating the material response, a material response code, Porous Material Analysis Toolbox based on OpenFOAM (PATO) is used. In PATO, numerous configurations and materials of thermocouples were studied. The optimal configuration for obtaining temperature measurements with minimal error using embedded thermocouples was found to be the U-shaped Type S, 30 American wire gauge thermocouple configuration.

Thermal Protection Systems↗

Modeling instrumented test articles for Plasmatron X aerothermal environment

This work discusses the ablative response of thermal protection system materials when exposed to aerothermal environments. It focuses on modeling instrumented test article assemblies tested in the Plasmatron X inductively coupled plasma wind tunnel. For this purpose, as the samples are mounted to a water-cooled arm using numerous assembly components and are embedded with thermocouples for in-depth temperature measurements, the variation in ablative response of the samples as a result of these components is studied. The aerothermal boundary conditions for Plasmatron X are obtained for hypersonic flight-relevant conditions using the multi-physics aerothermal framework built at the University of Illinois at Urbana-Champaign. For simulating the material response, a material response code, Porous Material Analysis Toolbox based on OpenFOAM (PATO) is used. In PATO, numerous configurations and materials of thermocouples were studied. The optimal configuration for obtaining temperature measurements with minimal error using embedded thermocouples was found to be the U-shaped Type S, 30 American wire gauge thermocouple configuration.

Thermal Protection Systems↗

Utilization of the Generalized Method of Cells to Analyze the Deformation Response of Laminated Ceramic Matrix Composites

In order to practically utilize ceramic matrix composites in aircraft engine components, robust analysis tools are required that can simulate the material response in a computationally efficient manner. The MAC/GMC software developed at NASA Glenn Research Center, based on the Generalized Method of Cells micromechanics method, has the potential to meet this need. Utilizing MAC/GMC, the effective stiffness properties, proportional limit stress and ultimate strength can be predicted based on the properties and response of the individual constituents. In this paper, the effective stiffness and strength properties for a representative laminated ceramic matrix composite with a large diameter fiber are predicted for a variety of fiber orientation angles and laminate orientations. As part of the analytical study, methods to determine the in-situ stiffness and strength properties of the constituents required to appropriately simulate the effective composite response are developed. The stiffness properties of the representative composite have been adequately predicted for all of the fiber orientations and laminate configurations examined in this study. The proportional limit stresses and strains and ultimate stresses and strains were predicted with varying levels of accuracy, depending on the laminate orientation. However, for the cases where the predictions did not have the desired level of accuracy, the specific issues related to the micromechanics theory were identified which could lead to difficulties that were encountered that could be addressed in future work.

Goldberg, Robert K.↗

Approach to SSME health monitoring. II - Exhaust plume emission spectroscopy at the DTF

The Diagnostics Testbed Facility (DTF) located at the Stennis Space Center (SSC) is used for obtaining extensive sets of H2O2 exhaust plume emission spectral data for the SSME critical components related elements and materials. The SSME related elements and materials are simulated by mixing appropriate amounts of compounds of their respective constituent elements in an aqueous solution which is injected into the combustion chamber of the DTFT. Five of the most critical components of the SSME which have experienced very severe wear and tear problems in the past are analyzed. These are high pressure turbopump (HPTP) turbine blades, HPTP turbine disks, HPTP bearing, main injector LOX posts, and the main combustion chamber structural shell. The alloys used in the manufacturing of these components are MAR-M 246 + Hf, Waspaloy X, AISI 440C, Haynes 188, and Inconel 718, respectively. The experimental setup and procedures at the DTF are described; stratospheric data for the five alloys are presented; and strategies for the material identification in the SSME exhaust plume are discussed.

Tejwani, Gopal D.↗

Research on ignition and flame spread of solid materials in Japan

Fire safety is one of the main concerns for crewed missions such as the space station. Materials used in spacecraft may burn even if metalic. There are severe restrictions on the materials used in spacecraft from the view of fire safety. However, such restrictions or safety standards are usually determined based on experimental results under normal gravity, despite large differences between the phenomena under normal and microgravity. To evaluate the appropriateness of materials for use in space, large amount of microgravity fire-safety combustion data is urgently needed. Solid material combustion under microgravity, such as ignition and flame spread, is a relatively new research field in Japan. As the other reports in this workshop describe, most of microgravity combustion research in Japan is droplet combustion as well as some research on gas phase combustion. Since JAMIC, the Japan Microgravity Center, (which offers 10 seconds microgravity time) opened in 1992, microgravity combustion research is robust, and many drop tests relating to solid combustion (paper combustion, cotton string combustion, metal combustion with Aluminium or Magnesium) have been performed. These tests proved that the 10 seconds of microgravity time at JAMIC is useful for solid combustion research. Some experiments were performed before JAMIC opened. For example, latticed paper was burned under microgravity by using a 50 m drop tower to simulate porous material combustion under microgravity. A 50 m tower provides only 2 seconds microgravity time however, and it was not long enough to investigate the solid combustion phenomena.

Ito, Kenichi↗

Thermodynamic Modeling of the Al-Ce-Cu-Mg-Si System and Its Application to Aluminum-Cerium Alloy Design

Recently discovered AlCe alloys have shown promise in a number of applications, but the propensity of Ce to react with Al and other alloying elements can complicate the phase equilibria and design approach. To solve this, the CALPHAD method is used to explore an alloy within the quinary Al-Ce-Cu-Mg-Si system by developing a thermodynamic database with self-consistent parameters. The database includes a description of all 10 binary systems and 8 ternary systems consisting of: (i) 6 Al-containing ternaries (Al-Ce-Cu, Al-Ce-Mg, Al-Ce-Si, Al-Cu-Mg, Al-Cu-Si and Al-Mg-Si); and (ii) 2 additional ternaries that include Mg and Si (i.e., Ce-Mg-Si and Cu-Mg-Si). The thermodynamic description for the Al-Ce-Mg and Al-Mg-Si systems were reassessed to ensure consistency with the binary systems and the Ce-Mg-Si system is presented for the first time and compared to theoretical data from DFT (Density Functional Theory). In addition to the ternary interactions, the quaternary compound Al3Cu2Mg9Si7 and solid solution extending from the ternary Al2CuMg phase (Al,Si)2CuMg are incorporated. The CALPHAD method is employed and leveraged through the use of a Materials Design Simulator (MDS) to accelerate the design of novel aluminum-cerium-based alloys. The combination of a CALPHAD-based framework with experimental efforts and industrial insight permits the development of three new Al-Ce alloys: Al-3.5Ce-0.4Mg-7Si (Ce-modified A356), Al-5Ce-1Cu-0.5Mg-10Si and Al-19Ce-0.9Mg-1.1Si.

36 MATERIALS SCIENCE↗

Statistical Distributions for Mesh Independent Solutions in ALEGRA

The representation of material heterogeneity (also referred to as "spatial variation") plays a key role in the material failure simulation method used in ALEGRA. ALEGRA is an arbitrary Lagrangian-Eulerian shock and multiphysics code developed at Sandia National Laboratories and contains several methods for incorporating spatial variation into simulations. A desirable property of a spatial variation method is that it should produce consistent stochastic behavior regardless of the mesh used (a property referred to as "mesh independence"). However, mesh dependence has been reported using the Weibull distribution with ALEGRA's spatial variation method. This report describes efforts towards providing additional insight into both the theory and numerical experiments investigating such mesh dependence. In particular, we have implemented a discrete minimum order statistic model with properties that are theoretically mesh independent.

36 MATERIALS SCIENCE↗

A matrix-free hyperviscosity formulation for high-order ALE hydrodynamics

The numerical approximation of compressible hydrodynamics is at the core of high-energy density (HED) multiphysics simulations as shocks are the driving force in experiments like inertial confinement fusion (ICF). In this work, we describe our extension of the hyperviscosity technique, originally developed for shock treatment in finite difference simulations, for use in arbitrarily high-order finite element methods for Lagrangian hydrodynamics. Hyperviscosity enables shock capturing while preserving the high-order properties of the underlying discretization away from the shock region. Specifically, we compute a high-order term based on a product of the mesh length scale to a high power scaled by a hyper-Laplacian operator applied to a scalar field. We then form the total artificial viscosity by taking a non-linear blend of this term and a traditional artificial viscosity term. We also present a matrix-free formulation for computing the finite element based hyper-Laplacian operator. Such matrix-free methods have superior performance characteristics compared to traditional full matrix assembly approaches and offer advantages for GPU based HPC hardware. We demonstrate the numerical convergence of our method and its application to complex, multi-material ALE simulations on high-order (curved) meshes.

97 MATHEMATICS AND COMPUTING↗

Defect Spirograph: Dynamical Behavior of Defects in Spatially Patterned Active Nematics

We report that topological defects in active liquid crystals can be confined by introducing gradients of activity. Here, we examine the dynamical behavior of two defects confined by a sharp gradient of activity that separates an active circular region and a surrounding passive nematic material. Continuum simulations are used to explain how the interplay among energy injection into the system, hydrodynamic interactions, and frictional forces governs the dynamics of topologically required self-propelling + 1/2 defects. Our findings are rationalized in terms of a phase diagram for the dynamical response of defects in terms of activity and frictional damping strength. Different regions of the underlying phase diagram correspond to distinct dynamical modes, namely immobile defects, steady rotation of defects, bouncing defects, bouncing-cruising defects, dancing defects, and multiple defects with irregular dynamics. These dynamic states raise the prospect of generating synchronized defect arrays for microfluidic applications.

36 MATERIALS SCIENCE↗

Reticular Materials and AI-Driven Computer Simulations for Seawater Mining of Valuable Metals (Final Technical Report)

This Final Technical Report describes our exploratory efforts that combine reticular materials synthesis (hydrolytically robust metal–organic frameworks, MOFs) with AI‑enabled molecular simulations to develop mechanistic, quantitative design rules for recovering lithium and other alkali-metal ions from highly dilute, competitive aqueous resources (e.g., seawater). The central outcome is a joint experimental–computational study of ion uptake in MOF‑808 (Chemical Science, 2025) that quantifies both thermodynamics and kinetics of Li + , Na + , and K + uptake and identifies how pore size, pore hydration state, dehydration penalties, and pore-window transport barriers govern selectivity. Guided by these insights, we synthesized and tested functionalized MOF‑808 and multivariate MOFs incorporating ion-recognition motifs (including carboxylates and crown-ether linkers) and evaluated uptake in synthetic seawater, highlighting framework topology and pore chemistry as levers for improved Li + /Na + discrimination. We also developed transferable simulation models, enhanced-sampling protocols, and automated workflows that enable systematic screening of porous sorbents.

42 ENGINEERING↗

Finite Element Modeling of the Phase Change in Thermally-Grown SiO 2 in SiC Systems for Gas Turbines

The operating lifetimes of SiC-based components in combustion environments are directly linked to the adhesion of the protective environmental barrier coating (EBC) layer. One of the major known failure modes for EBCs is the formation of a thick SiO 2 thermally grown oxide (TGO), which decreases coating adhesion and encourages eventual coating spallation. The effect of the TGO thickness under Yb 2 Si 2 O 7 EBCs on silicon carbide was investigated using finite element models (FEMs) with various interfacial architectures and SiO 2 TGO thicknesses. Further, the FEMs incorporated a user-defined material to simulate the volume contraction of the TGO during the silica phase transformation from β-cristobalite to α-cristobalite upon cooling from the stress-free state at 1350°C to room temperature. Systems with and without a silicon bond coating intermediary layer were assessed. It was shown that the TGO phase transformation stress (1.6–1.7 GPa) dominated the increase in stress in the TGO and EBC layers. Furthermore, it was found that stress increase in the TGO was independent of TGO thickness and interface geometry. These results indicate that stabilization of the TGO to mitigate the phase transformation could dramatically improve the performance of SiC-base components with EBCs.

36 MATERIALS SCIENCE↗

Error mitigation in variational quantum eigensolvers using tailored probabilistic machine learning

Quantum computing technology has the potential to revolutionize the simulation of materials and molecules in the near future. A primary challenge in achieving near-term quantum advantage is effectively mitigating the noise effects inherent in current quantum processing units (QPUs). This challenge is also decisive in the context of quantum-classical hybrid schemes employing variational quantum eigensolvers (VQEs) that have attracted significant interest in recent years. In this paper, we present a method that employs parametric Gaussian process regression (GPR) within an active learning framework to mitigate noise in quantum computations, focusing on VQEs. Our approach, grounded in probabilistic machine learning, exploits a custom prior based on the VQE ansatz to capture the underlying correlations between VQE outputs for different variational parameters, thereby enhancing both accuracy and efficiency. We demonstrate the effectiveness of our method on a two-site Anderson impurity model and a eight-site Heisenberg model, using the IBM open-source quantum computing framework, Qiskit, showcasing substantial improvements in the accuracy of VQE outputs while reducing the number of direct QPU energy evaluations. This paper contributes to the ongoing efforts in quantum-error mitigation and optimization, bringing us a step closer to realizing the potential of quantum computing in quantum matter simulations. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗

Atomistic deformation mechanism of silicon under laser-driven shock compression

Abstract Silicon (Si) is one of the most abundant elements on Earth, and it is the most widely used semiconductor. Despite extensive study, some properties of Si, such as its behaviour under dynamic compression, remain elusive. A detailed understanding of Si deformation is crucial for various fields, ranging from planetary science to materials design. Simulations suggest that in Si the shear stress generated during shock compression is released via a high-pressure phase transition, challenging the classical picture of relaxation via defect-mediated plasticity. However, direct evidence supporting either deformation mechanism remains elusive. Here, we use sub-picosecond, highly-monochromatic x-ray diffraction to study (100)-oriented single-crystal Si under laser-driven shock compression. We provide the first unambiguous, time-resolved picture of Si deformation at ultra-high strain rates, demonstrating the predicted shear release via phase transition. Our results resolve the longstanding controversy on silicon deformation and provide direct proof of strain rate-dependent deformation mechanisms in a non-metallic system.

36 MATERIALS SCIENCE↗

The Utility of a Small Pressurized Rover with Suit Ports for Lunar Exploration: A Geologist's Perspective

Rover trade study: As summarized recently, mission simulations at Black Point Lava Flow (Arizona) that included realistic extravehicular activity (EVA) tasking, accurate traverse timelines, and an in-loop science CAPCOM (or SciCOM) showed that a small pressurized rover (SPR) was a better mobility asset than an unpressurized rover (UPR). Traverses within the SPR were easier on crew than spending an entire day in a spacesuit, enhancing crew productivity at each station. The SPR, named Lunar Electric Rover (LER), and sometimes called the Space Exploration Vehicle (SEV), could also provide shelter during a suit malfunction, radiation event, or medical emergency that might occur on the Moon. Intravehicular activity (IVA) capabilities: From within the vehicle, crew could describe and photo-document distant features during drives between stations, as well as in the near-field, directly in front of the LER, providing an ability to begin EVA planning on approach to each outcrop prior to egress. The vehicle can rotate 360º without any lateral movement, providing views in all directions. It has high-visibility windows, a ForeCam, AftCam, port and starboard cameras, docking cameras, and a GigaPan camera. EVA capabilities: To reduce timeline, mass, and volumetric overhead, rapid egress and ingress were envisioned, replacing an airlock with lower cabin pressure than on the International Space Station and suit ports on the aft cabin wall [2]. When needed for closer inspection and sample collecting, crew could egress in about 10 minutes through suit ports. Crew use SuitCams for additional photo-documentation, transmit mobile observations verbally, and collect surface materials. Typical simulations involved 3 to 4 EVA stations/day and 2 to 3 hr/day of boots on the ground. This allowed crew to explore a far larger territory, with more complex geological and in situ resource utilization (ISRU) features, than would a single, longer-duration EVA at one location, while also minimizing crew time in a spacesuit. Additionally, the vehicle could be driven with crew locked into the suit ports. This approach could involve a driver in the cockpit with a suited crewmember in a suit port, or the vehicle could be driven from the aft deck with both crewmembers in their suit ports. This approach was used when distances between stops were short enough that vehicle ingress and egress were less efficient than remaining in the suits and driving. Utility of suit ports: The advantages of suit ports were clearly demonstrated in those field-based trade studies. To illustrate those advantages further, consider the consequences of a SPR without suit ports at the Apollo 17 landing site. At that site, the crew's second EVA was an approximately 18 km loop conducted in a UPR, called the Lunar Roving Vehicle (LRV), in 7 hr 36 min 56 s. The traverse was composed of 5 formal stations, plus 8 additional LRV stations where crew made brief scientific stops. In a scenario involving a SPR without suit ports, crew would go EVA through an airlock and probably be limited to a single EVA per day. In that case, crew could drive the SPR ~9 km from the landing site to station 2, go EVA, and complete station 2 tasks. However, to conduct station 3 tasks, the crew would then need to walk approximately 3 km to station 3, while ground control in Houston tele-robotically drives the LER to station 3. A walk of approximately 3 km is possible, as that is what the Apollo 14 crew did before LRVs were deployed, but it is a lengthy and potentially grueling EVA. Assuming crew completes station 3 tasks, they would likely need to re-enter the SPR, ending the day's EVA, and return to the landing site. They would not be able to walk the additional distances to stations 4 and 5 (the latter being about 6 km from station 3). Thus, crew in an SPR without suit ports would require two days to accomplish the same tasks Apollo 17 crew completed in a single day. If a future crew is involved in long duration traverses on the lunar surface, the deployment of a vehicle with suit ports would probably be a better solution.

Kring, David A.↗

Dynamic signatures of spin-lattice coupling in the layered ferrimagnet Mn 3 Si 2 Te 6

Magnetic van der Waals (vdW) materials exhibit a profound interconnectedness between their various degrees of freedom, pointing to a wealth of potential applications in low-power and high-speed spintronic devices. Recently, light-matter interactions have been leveraged as robust, dynamic pathways to gain control over the properties of vdW magnets through the use of ultrafast pulses of light. Here, we utilize ultrafast photoexcitation to drive coherent lattice oscillations in the layered ferrimagnetic crystal Mn 3 Si 2 Te 6 , which significantly stiffen below the magnetic ordering temperature. We suggest that this is due to an exchange-mediated contraction of the lattice, stemming from strong magneto-structural coupling in this material. Furthermore, simulations of the transient incoherent response uncover the critical role of the spin-mediated electronic relaxation pathways. These results underscore the importance of spin-lattice coupling in vdW magnets and demonstrate a promising strategy for their dynamic optical control via their entangled degrees of freedom.

36 MATERIALS SCIENCE↗

Shock-treated Lunar Soil Simulant: Preliminary Assessment as a Construction Material

In an effort to examine the feasibility of applying dynamic compaction techniques to fabricate construction materials from lunar regolith, preliminary explosive shock-loading experiments on lunar soil simulants were carried out. Analysis of our shock-treated samples suggests that binding additives, such as metallic aluminum powder, may provide the necessary characteristics to fabricate a strong and durable building material (lunar adobe) that takes advantage of a cheap base material available in abundance: lunar regolith.

Boslough, Mark B.↗