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DOE OSTI2024

Predicting phase transitions in PbTi⁢O 3 using zentropy through quasiharmonic phonon calculations

According to x-ray diffraction (XRD) measurements, PbTi⁢O 3 undergoes a phase transition from a tetragonal ferroelectric (FE) phase to a cubic paraelectric phase at 763 K. However, x-ray absorption fine-structure (XAFS) measurements indicate that PbTi⁢O 3 is locally tetragonal even after the phase transition. The difference in these results is because XAFS measurements can probe local features of a structure, while XRD averages over such local features. For both measurements to be consistent, PbTi⁢O 3 is macroscopically cubic but locally tetragonal after the phase transition. Despite this, most models, such as the Landau-Ginsburg-Devonshire theory and effective Hamiltonians, are still unable to explain this phenomenon. Moreover, these methods involve model parameters fitted to experimental or theoretical data and do not consider other tetragonal configurations, such as domain walls, to predict the phase transition. In our previous study, we used our zentropy approach to predict the phase transition by considering the tetragonal FE ground-state configuration and the tetragonal 90° and 180° domain wall configurations with their total energies at 0 K. Here, in this paper, the Helmholtz energies of the three configurations are obtained from density functional theory calculations through energy-volume curves and phonon calculations. The predicted phase transition temperature using the meta-GGA 𝑟 2⁢ SCAN and revised multiplicities of configurations is 716 K, showing good agreement with the experimental value of 763 K.

36 MATERIALS SCIENCE↗

NASA NTRS2021

Coupling of the FUN3D Unstructured Flow Solver and the LASTRAC Stability Code to Model Transition

We develop an iterative automated method to predict transition locations in boundary-layer flows by using the FUN3D solver to perform flow simulations and the LASTRAC code for linear stability computations. The coupling of FUN3D and LASTRAC allows for a robust physics-based approach to model boundary-layer transition by analyzing the growth of different instability waves and then using that information to iteratively update the resulting transition location. There is no user involvement during the iterative computations. We apply this automated method to subsonic flow over a flat plate with a sharp leading edge. The final solution has regions of laminar and turbulent flow with a transition onset location that agrees with experiments and stability-based correlations. This iterative automated method is also applied to an NLF(1)-0416 airfoil for conditions with and without a separation bubble. Along with predicting transition locations, we compare the streamwise distributions of surface-pressure and skin-friction coefficients to a transport-equation-based model. We consider a 6:1 prolate spheroid at three angles of attack, namely, five, ten, and fifteen degrees, where mixed-mode transition occurs due to both Tollmien-Schlichting and crossflow instabilities. The skin-friction contours and transition fronts at every angle of attack from our iterative automated method show good agreement with past experimental and computational results in the literature for the 6:1 prolate spheroid.

Transition↗

NASA NTRS1991

Simulating boundary layer transition with low-Reynolds-number k-epsilon turbulence models. I - An evaluation of prediction characteristics. II - An approach to improving the predictions

The capability of two k-epsilon low-Reynolds number (LRN) turbulence models, those of Jones and Launder (1972) and Lam and Bremhorst (1981), to predict transition in external boundary-layer flows subject to free-stream turbulence is analyzed. Both models correctly predict the basic qualitative aspects of boundary-layer transition with free stream turbulence, but for calculations started at low values of certain defined Reynolds numbers, the transition is generally predicted at unrealistically early locations. Also, the methods predict transition lengths significantly shorter than those found experimentally. An approach to overcoming these deficiencies without abandoning the basic LRN k-epsilon framework is developed. This approach limits the production term in the turbulent kinetic energy equation and is based on a simple stability criterion. It is correlated to the free-stream turbulence value. The modification is shown to improve the qualitative and quantitative characteristics of the transition predictions.

Schmidt, R. C.↗

NASA NTRS2019

Boundary Layer Stability and Transition in a Chemically Reacting Martian Atmosphere Using LASTRAC

The Thermal Protection System (TPS) is a significant portion of the mass of reentry vehicles, planetary probes, and Martian entry vehicles. Reducing this mass has benefits in terms of decreased fuel requirements and increased payload; however, due to the high risk and uncertainty, the TPS or heat shields are designed conservatively by assuming fully turbulent flow. Laminar flow results in reduced heat flux, and improved transition prediction has the potential to reduce TPS mass and uncertainty in aerothermodynamic predictions. Limited previous research exists examining the problem of transition prediction for Martian atmospheric entry, with studies available on transition on the Mars Science Laboratory TPS. Although transition was demonstrated in wind-tunnel tests, uncertainty in the transition location resulted in a TPS designed for fully turbulent flow, and therefore greater mass than required for a partially laminar condition. In this work, we extend the boundary layer stability code LASTRAC, recently modified to include chemical and thermal nonequilibrium capabilities, to a model of the Martian atmosphere. LASTRAC provides Parabolized Stability Equations (PSE) as well as Linear Stability Theory (LST) to predict the stability of a boundary layer and transition with semi-empirical e(sup N) methods. Results included in this work compare disturbance growth characteristics between air and Martian atmosphere at similar non-dimensional freestream conditions on a simple flat plate geometry. Both chemical nonequilibrium and thermochemical nonequilibrium, as well as both PSE and LST, are used.

Kline, H. L.↗

NASA NTRSDate not supplied

Boundary Layer Stability and Transition in a Chemically Reacting Martian Atmosphere using LASTRAC

The Thermal Protection System (TPS) is a significant portion of the mass of reentry vehicles, planetary probes, and Martian entry vehicles. Reducing this mass has benefits in terms of decreased fuel requirements and increased payload; however, due to the high risk and un-certainty, the TPS or heat shields are designed conservatively by assuming fully turbulent flow. Laminar flow results in reduced heat flux, and improved transition prediction has the potential to reduce TPS mass and uncertainty in aerothermodynamic predictions. Limited previous research exists examining the problem of transition prediction for Martian atmospheric entry, with studies available on transition on the Mars Science Laboratory TPS. Although transition was demonstrated in wind-tunnel tests, uncertainty in the transition location resulted in a TPS designed for fully turbulent flow, and therefore greater mass than required for a partially-laminar condition. In this work, we extend the boundary layer stability code LASTRAC, recently modified to include chemical and thermal nonequilibrium capabilities, to a model of the Martian atmosphere. LASTRAC provides Parabolized Stability Equations (PSE) as well as Linear Stability Theory (LST) to predict the stability of a boundary layer and transition with semi-empirical eN methods. Results included in this work compare disturbance growth characteristics between air and Martian atmosphere at similar nondimensional freestream conditions on a simple flat plate geometry. Both chemical nonequilibrium and thermochemical nonequilibrium, as well as both PSE and LST, are used.

Heather L Kline↗

NASA NTRSDate not supplied

Eigenvalue Sensitivity Computations for Linear Stability Theory

To realize the drag reduction benefit of boundary-layer transition control strategies, it is crucial to integrate transition prediction into the vehicle design through an optimization process. The integration of transition prediction based on linear stability analysis into adjoint d design optimization requires coupling an adjoint enabled computational fluid dynamics (CFD) solver with an adjoint enabled linear stability code. In particular, the boundary-layer transition location is often predicted using the N-factor method based on linear stability theory (LST). Thus, sensitivity of the linear-stability eigenvalues constitute an essential building block for optimizing the laminar flow performance. The present paper describes an implementation of LST eigenvalue sensitivity analysis that can be easily coupled with a CFD solver. Specifically, we describe a discrete adjoint formulation for the transition location prediction based on the N-factor method. The verification of this formulation is carried out by comparing the adjoint-based sensitivity of the local growth rate of a given instability mode with respect to the disturbance frequency, and the adjoint-based sensitivity of the transition location with respect to spanwise wavenumber with those sensitivities computed using a finite-difference approximation. Finally, the adjoint LST formulation is applied to flat-plate boundary-layer flows at transonic, supersonic, and hypersonic conditions, to determine the behavior and sensitivities of the transition location with respect to a range of disturbance spanwise wavenumbers.

Boundary Layer Transition↗

DOE OSTI2025

Assessment and Improvement of the SST-Gamma Transition Model in Nalu-Wind

We conduct laminar–turbulent boundary-layer transition simulations using a local correlation-based transition model for two-dimensional incompressible flow and present enhancements to improve the accuracy of transition predictions. Menter’s Galilean-invariant 𝛾 transition model is implemented in the incompressible, unstructured-grid flow solver Nalu-Wind and is validated against experimental data and results from NASA’s flow solvers. The test cases of the AIAA Transition Prediction and Modeling Workshop are investigated, namely, the T3A/T3B flat plates and the NLF(1)-0416 and S809 airfoils. Based on the results, best practices for transition simulations, particularly for an unstructured-grid flow solver, are identified. Additional airfoil simulations are conducted for two wind turbine airfoils, S822 at Reynolds numbers of 𝑂⁡(10 5 ) and DU00-W-212 at Reynolds numbers of 𝑂⁡(10 7 ), to assess the model at low and high Reynolds numbers. Furthermore, through this work, we propose several approaches to enhance transition simulations, including 1) enforcing positivity of the implicit operator for the source terms of the transition model, 2) employing a constant turbulence intensity in stationary external flow simulations, and 3) recommending meshing for unstructured-grid flow solvers. Finally, we provide detailed documentation of the validation and data for the canonical cases to the transition modeling community.

17 WIND ENERGY↗

NASA NTRSDate not supplied

A Machine Learning Approach to Predict Martensitic Transition Temperatures for Shape Memory Alloys

Shape memory alloys (SMAs) are a unique class of materials with several remarkable properties including shape recovery, superelasticity, etc. Especially important for many NASA applications is the ability to tune the martensitic phase transition temperature by varying the alloy composition. Nickel-titanium (NiTi) based alloys are the most widely studied of this class, with compositions involving ternary, quaternary, or higher additions being considered. Over the past several years, a significant database of SMA properties has been assembled by NASA researchers. Such a database is ideal for data science-based approaches including machine learning. We present results from a developed machine learning model capable of accurately predicting the transition temperature of SMAs across a wide range of compositions. Our model has the added benefit of interpretability and even provides confidence intervals for our predictions. This model will make rapid screening and design of new SMA materials possible. Predictions from the machine learning model can be validated by empirical and/or atomistic scale modeling.

Shreyas Honrao↗

NASA NTRS2011

Progress Toward Efficient Laminar Flow Analysis and Design

A multi-fidelity system of computer codes for the analysis and design of vehicles having extensive areas of laminar flow is under development at the NASA Langley Research Center. The overall approach consists of the loose coupling of a flow solver, a transition prediction method and a design module using shell scripts, along with interface modules to prepare the input for each method. This approach allows the user to select the flow solver and transition prediction module, as well as run mode for each code, based on the fidelity most compatible with the problem and available resources. The design module can be any method that designs to a specified target pressure distribution. In addition to the interface modules, two new components have been developed: 1) an efficient, empirical transition prediction module (MATTC) that provides n-factor growth distributions without requiring boundary layer information; and 2) an automated target pressure generation code (ATPG) that develops a target pressure distribution that meets a variety of flow and geometry constraints. The ATPG code also includes empirical estimates of several drag components to allow the optimization of the target pressure distribution. The current system has been developed for the design of subsonic and transonic airfoils and wings, but may be extendable to other speed ranges and components. Several analysis and design examples are included to demonstrate the current capabilities of the system.

Campbell, Richard L.↗

DOE OSTI2024

Investigating explainable transfer learning for battery lifetime prediction under state transitions

Battery lifetime prediction at early cycles is crucial for researchers and manufacturers to examine product quality and promote technology development. Machine learning has been widely utilized to construct data-driven solutions for high-accuracy predictions. However, the internal mechanisms of batteries are sensitive to many factors, such as charging/discharging protocols, manufacturing/storage conditions, and usage patterns. These factors will induce state transitions, thereby decreasing the prediction accuracy of data-driven approaches. Transfer learning is a promising technique that overcomes this difficulty and achieves accurate predictions by jointly utilizing information from various sources. Hence, we develop two transfer learning methods, Bayesian Model Fusion and Weighted Orthogonal Matching Pursuit, to strategically combine prior knowledge with limited information from the target dataset to achieve superior prediction performance. From our results, our transfer learning methods reduce root-mean-squared error by 41% through adapting to the target domain. Furthermore, the transfer learning strategies identify the variations of impactful features across different sets of batteries and therefore disentangle the battery degradation mechanisms and the root cause of state transitions from the perspective of data mining. These findings suggest that the transfer learning strategies proposed in our work are capable of acquiring knowledge across multiple data sources for solving specialized issues.

25 ENERGY STORAGE↗

DOE OSTI2024

New Constraints on the Melting Temperature and Phase Stability of Shocked Iron up to 270 GPa Probed by Ultrafast X-Ray Absorption Spectroscopy

Studying the properties and phase diagram of iron at high-pressure and high-temperature conditions has relevant implications for Earth’s inner structure and dynamics and the temperature of the inner core boundary (ICB) at 330 GPa. Also, a hexagonal-closed packed to body-centered cubic (bcc) phase transition has been predicted by many theoretical works but observed only in a few experiments. The recent coupling of high-power laser with advanced x-ray sources from synchrotrons allows for novel approaches to address these issues. Here, we present a study on shock compressed iron up to 270 GPa and 5800 K probed by single-pulse (100 ps FWHM) x-ray absorption spectroscopy (XAS). Based on the analysis of the XAS spectra, we provide structural identification and bulk temperature measurements along the Hugoniot up to the melting. These results rule out the predicted transition to a high-temperature bcc phase and allow one to discriminate among existing equations of state models and melting curves. In particular, we report the first bulk temperature measurement in shock compressed iron on the melting plateau at 240(20) GPa and 5345(600) K. The melting curve resulting from our work extrapolates to a temperature of 6202(514) K at 330 GPa and represents a refined upper bound for the ICB temperature. Published by the American Physical Society 2024

Balugani, S.↗

NASA NTRS1980

Subcritical transition to turbulence in plane channel flows

A linear three dimensional mechanism for the transition of plane Poiseuille flows to turbulence is presented which provides good agreement with experimental observations. The mechanism is based on the evolution of states within a band of quasi-equilibria which slowly approach the stable upper branch solutions for the evolution of flow energy but which are strongly unstable to infinitesimal three-dimensional disturbances. Numerical simulation has shown that if two-dimensional flow persists long enough for the three-dimensional perturbations to attain finite amplitude, the resulting three dimensional flow quickly develops a turbulent character with nonperiodic behavior, and thus transition can be predicted from knowledge of the initial two- and three-dimensional energies and time scales. The mechanism predicts transition to turbulence at Reynolds numbers greater than 1000, as observed in experiments, and implies higher threshold three-dimensional energies in plane Couette flow.

Orszag, S. A.↗

NASA NTRS2016

Expanding the Natural Laminar Flow Boundary for Supersonic Transports

A computational design and analysis methodology is being developed to design a vehicle that can support significant regions of natural laminar flow (NLF) at supersonic flight conditions. The methodology is built in the CDISC design module to be used in this paper with the flow solvers Cart3D and USM3D, and the transition prediction modules BLSTA3D and LASTRAC. The NLF design technique prescribes a target pressure distribution for an existing geometry based on relationships between modal instability wave growth and pressure gradients. The modal instability wave growths (both on- and off-axes crossflow and Tollmien-Schlichting) are balanced to produce a pressure distribution that will have a theoretical maximum NLF region for a given streamwise wing station. An example application is presented showing the methodology on a generic supersonic transport wingbody configuration. The configuration has been successfully redesigned to support significant regions of NLF (approximately 40% of the wing upper surface by surface area). Computational analysis predicts NLF with transition Reynolds numbers (ReT) as high as 36 million with 72 degrees of leading-edge sweep (ΛLE), significantly expanding the current boundary of ReT - ΛLE combinations for NLF. This NLF geometry provides a total drag savings of 4.3 counts compared to the baseline wing-body configuration (approximately 5% of total drag). Off-design evaluations at near-cruise and low-speed, high-lift conditions are discussed, as well as attachment line contamination/transition concerns. This computational NLF design effort is a part of an ongoing cooperative agreement between NASA and JAXA researchers.

Lynde, Michelle N.↗

NASA NTRS1986

Shaping of airplane fuselages for minimum drag

The VSAERO surface panel method is employed to investigate fuselage shapes which can enhance the natural laminar flow (NLF) characteristics. The study is performed at cruise Re which are relevant to commuter, transport, and business aircraft. The technique is based on piecewise constant doublet and source singularities and takes into account the effects of compressibility. Inviscid pressure distributions were generated for five configurations to aid in the search for an optimized NLF body shape as a function of the transition locations and the drag coefficients. Granville's transition criteria are incorporated into the calculations to yield shapes with longer runs of laminar flow and reduced drag. In comparison with other transition prediction methods, the method described is shown to have significantly higher valicity for making three-dimensional transition predictions.

Dodbele, S. S.↗

NASA NTRS1988

Two-Equation Low-Reynolds-Number Turbulence Modeling of Transitional Boundary Layer Flows Characteristic of Gas Turbine Blades

The use of low Reynolds number (LRN) forms of the k-epsilon turbulence model in predicting transitional boundary layer flow characteristic of gas turbine blades is developed. The research presented consists of: (1) an evaluation of two existing models; (2) the development of a modification to current LRN models; and (3) the extensive testing of the proposed model against experimental data. The prediction characteristics and capabilities of the Jones-Launder (1972) and Lam-Bremhorst (1981) LRN k-epsilon models are evaluated with respect to the prediction of transition on flat plates. Next, the mechanism by which the models simulate transition is considered and the need for additional constraints is discussed. Finally, the transition predictions of a new model are compared with a wide range of different experiments, including transitional flows with free-stream turbulence under conditions of flat plate constant velocity, flat plate constant acceleration, flat plate but strongly variable acceleration, and flow around turbine blade test cascades. In general, calculational procedure yields good agreement with most of the experiments.

Schmidt, Rodney C.↗

NASA NTRS2019

Ephemeris refinement of 21 hot Jupiter exoplanets with high timing uncertainties

Transit events of extrasolar planets offer a wealth of information for planetary characterization. However, for many known targets, the uncertainty of their predicted transit windows prohibits an accurate scheduling of follow-up observations. In this work, we refine the ephemerides of 21 hot Jupiter exoplanets with the largest timing uncertainties. We collected 120 professional and amateur transit light curves of the targets of interest, observed with a range of telescopes of 0.3 m–2.2 m, and analyzed them along with the timing information of the planets discovery papers. In the case of WASP-117b, we measured a timing deviation compared to the known ephemeris of about 3.5 h, and for HAT-P-29b and HAT-P-31bthe deviation amounted to about 2 h and more. For all targets, the new ephemeris predicts transit timings with uncertainties of less than 6 min in the year 2018 and less than 13 min until 2025. Thus, our results allow for an accurate scheduling of follow-up observations in the next decade.

photometric↗

NASA NTRS1984

Wave interactions in swept-wing flows

Crossflow instabilities dominate disturbance growth in the leading-edge region of swept wings. It is well known that streamwise vortices in a boundary layer strongly influence the behavior of other disturbances. Amplification of crossflow vortices near the leading edge produces a residual spanwise nonuniformity in the mid-chord regions where Tollmien-Schlichting (T-S) waves are strongly amplified. Should the T-S wave undergo double-exponential growth because of this effect, the usual transition prediction methods would fail. Thus, it is important to study interactions of this sort and to develop more realistic criteria for transition prediction.

Reed, H. L.↗

NASA NTRS1990

A study of turbulence models for prediction of transitional boundary layers

Calculations of two-dimensional transitional boundary layer flows in zero and favorable pressure gradients are presented. The major focus is on the evaluation of current turbulence models to predict quantities such as skin-friction and heat transfer coefficients. Three turbulence models using the mixing length concept along with a one-equation model are considered. These models are tested by comparison with the experiments of Blair and Werle, who investigated flows over a heated flat plate for various levels of free-stream turbulence.

Abid, Ridha↗