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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS2015

Receptivity of Hypersonic Boundary Layers to Acoustic and Vortical Disturbances (Invited)

Boundary-layer receptivity to two-dimensional acoustic and vortical disturbances for hypersonic flows over two-dimensional and axi-symmetric geometries were numerically investigated. The role of bluntness, wall cooling, and pressure gradients on the receptivity and stability were analyzed and compared with the sharp nose cases. It was found that for flows over sharp nose geometries in adiabatic wall conditions the instability waves are generated in the leading-edge region and that the boundary layer is much more receptive to slow acoustic waves as compared to the fast waves. The computations confirmed the stabilizing effect of nose bluntness and the role of the entropy layer in the delay of boundary layer transition. The receptivity coefficients in flows over blunt bodies are orders of magnitude smaller than that for the sharp cone cases. Wall cooling stabilizes the first mode strongly and destabilizes the second mode. However, the receptivity coefficients are also much smaller compared to the adiabatic case. The adverse pressure gradients increased the unstable second mode regions.

Balakumar, P.↗
DOE OSTI2026

Additively manufactured refractory high-entropy alloys with superior radiation resistance

Refractory high-entropy alloys (RHEAs) are promising candidates for next-generation nuclear and high-temperature applications. Among many approaches to manufacture RHEAs, additive manufacturing (AM) represents the most recent and advanced metal manufacturing method which allows near-net-shape manufacturing to reduce material waste and post-processing time. However, performance of AM RHEAs under complex irradiation conditions remains largely unexplored. Here, in this study, we demonstrate for the first time the response of directed energy deposition (DED) AM quaternary RHEAs (HfTaVW, CrTaVW) subjected to sequential dual-beam ion irradiation, consisting of helium pre-implantation followed by high-dose heavy ion bombardment. Compositions of DED AM RHEAs were selected using Monte Carlo (MC) simulations based on a cluster expansion (CE) Hamiltonian parameterized by density functional theory (DFT). Post-irradiation microstructural characterization revealed that the AM RHEA maintained remarkable stability, with suppressed helium bubble growth and reduced defect accumulation compared to conventional alloys. Even at high doses (∼100 dpa), the alloy exhibited no void swelling, a low density of dislocation loops, and no evidence of severe degradation. These results highlight the intrinsic ability of AM-derived microstructures and multicomponent chemistry to synergistically mitigate irradiation effects. Our findings establish AM RHEAs as a class of materials with superior resistance to radiation damage under conditions relevant to advanced fusion and fission environments and demonstrate the importance of sequential ion beam studies in evaluating their long-term performance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Investigating the effects of local environment on nitrogen vacancies in high-entropy metal nitrides

High-entropy metal nitrides are an important material class in a variety of applications, and the role of nitrogen vacancies is of great importance for understanding their stability and mechanical properties. Here, we study six different high-entropy nitrides with eight different metal species to build a predictive model of the nitrogen-vacancy formation energy. We construct sets of supercells that maximize the number of unique nitrogen environments for a given chemistry, and then use density-functional theory to calculate the energy density for all nitrogen sites, and the vacancy formation energies for the highest, lowest, and a median subset based on the energy densities. The energy density of nitrogen sites correlates with the vacancy formation energies, for binary, ternary, and high-entropy nitrides. A linear regression model predicts the vacancy formation energies using only the nearest-neighbor composition; across our eight metals, we find the largest vacancy formation energies next to Hf, then Zr, Ti, V, Cr, Ta, Nb, and the lowest near Mo. Additionally, we see that binary nitride data show qualitatively similar vacancy formation energy trends for high-entropy nitrides; however, the binary data alone are insufficient to predict the complex nitride behavior. Our model is both predictive and easily interpretable, and correlates with experimental data.

DeSilva, Charith R. [Univ. of Illinois at Urbana-C↗
DOE OSTI2021

Superior High-Temperature Strength in a Supersaturated Refractory High-Entropy Alloy

Refractory high-entropy alloys (RHEA) show promising applications at high temperatures. However, achieving high strengths at elevated temperatures above 1,173K is still challenging due to heat softening. Using intrinsic material characteristics as the alloy-design principles, a single-phase body-centered-cubic (BCC) CrMoNbV RHEA with high-temperature strengths (beyond 1,000 MPa at 1,273 K) is designed, superior to other reported RHEAs as well as conventional superalloys. The origin of the high-temperature strength is revealed by in-situ neutron scattering, transmission-electron microscopy, and first-principles calculations. The CrMoNbV’s elevated-temperature strength retention up to 1,273 K arises from its large atomic-size and elastic-modulus mismatches, the insensitive temperature dependence of elastic constants, and the dominance of non-screw character dislocations caused by the strong solute pinning, which makes the solid-solution strengthening pronounced. The alloy-design principles and the insights in this study pave the way to design RHEAs with outstanding high-temperature strength.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Entropy Stable Method for the Euler Equations Revisited: Central Differencing via Entropy Splitting and SBP

The two decades old high order central differencing via entropy splitting and summation-by-parts (SBP) difference boundary closure of Ols- son & Oliger (1994), Gerritsen & Olsson (1996), and Yee et al. (2000) is revisited. The entropy splitting is a form of skew-symmetric splitting of the nonlinear Euler flux derivatives. Central differencing applied to the entropy splitting form of the Euler flux derivatives together with SBP difference operators will, hereafter, be referred to as entropy split schemes. This study is prompted by the recent growing interest in numerical methods for which a discrete entropy conservation law holds, a discrete global entropy conservation can be proved and/or the numerical method possesses a stable entropy in the framework of SBP difference operators and L2-energy norm estimate. The objective of this paper is to recast the entropy split scheme as the re- cent definition of an entropy stable method for central differencing with SBP operators for both periodic and non-periodic boundary conditions for non- linear Euler equations. Standard high order spatial central differencing as well as high order central spatial DRP (dispersion relation preserving) spatial differencing is part of the entropy stable methodology framework. Long time integration of 2D and 3D test cases is included to show the comparison of this efficient entropy stable method with the Tadmor-type of entropy conservative methods. Studies also include the comparison among the three skew-symmetric splittings on their nonlinear stability and accuracy performance without added numerical dissipations for smooth flows. These are, namely, entropy splitting, Ducros et al. splitting and the Kennedy & Grub- ber splitting.

Sjogreen, Bjorn↗
NASA NTRS2019

Entropy Stable Method for the Euler Equations Revisited: Central Differencing via Entropy Splitting and SBP

The two decades old high order central differencing via entropy splitting and summation-by-parts (SBP) difference boundary closure of Olsson & Oliger, Gerritsen & Olsson, and Yee et al. (15, 7, 37) is revisited. The objective of this paper is to prove for the first time that the entropy split scheme is an entropy stable method for central differencing with SBP operators for both periodic and non-periodic boundary conditions for nonlinear Euler equations. Standard high order spatial central differencing as well as high order central spatial DRP (dispersion relation preserving) spatial differencing is part of the entropy stable methodology framework. The proof is to replace the spatial derivatives by summation-by-parts (SBP) difference operators in the entropy split form of the equations using the physical entropy of the Euler equations. The numerical boundary closure follows directly from the SBP operator. No additional numerical boundary procedure is required. In contrast, Tadmor-type entropy conserving schemes (31) using mathematical entropies and more recently in (35], do not naturally come with a numerical boundary closure and a generalized SBP operator has to be developed (18). Long time integration of 2D and 3D test cases is included to show the comparison of this efficient entropy stable method with the Tadmor-type of entropy conservative methods. Studies also include the comparison among the three skew-symmetric splittings on their nonlinear stability and accuracy performance without added numerical dissipations for smooth flows. These are, namely, entropy splitting, Ducros et al. splitting and the Kennedy & Grubber splitting.

Sjogreen, Bjorn↗
NASA NTRS1991

A survey of the role of thermodynamic stability in viscous flow

The stability of near-equilibrium states has been studied as a branch of the general field of nonequilibrium thermodynamics. By treating steady viscous flow as an open thermodynamic system, nonequilibrium principles such as the condition of minimum entropy-production rate for steady, near-equilibrium processes can be used to generate flow distributions from variational analyses. Examples considered in this paper are steady heat conduction, channel flow, and unconstrained three-dimensional flow. The entropy-production-rate condition has also been used for hydrodynamic stability criteria, and calculations of the stability of a laminar wall jet support this interpretation.

Horne, W. C.↗
NASA NTRS1988

Semi-discrete approximations to nonlinear systems of conservation laws; consistency and L(infinity)-stability imply convergence

A convergence theory for semi-discrete approximations to nonlinear systems of conservation laws is developed. It is shown, by a series of scalar counter-examples, that consistency with the conservation law alone does not guarantee convergence. Instead, a notion of consistency which takes into account both the conservation law and its augmenting entropy condition is introduced. In this context it is concluded that consistency and L(infinity)-stability guarantee for a relevant class of admissible entropy functions, that their entropy production rate belongs to a compact subset of H(loc)sup -1 (x,t). One can now use compensated compactness arguments in order to turn this conclusion into a convergence proof. The current state of the art for these arguments includes the scalar and a wide class of 2 x 2 systems of conservation laws. The general framework of the vanishing viscosity method is studied as an effective way to meet the consistency and L(infinity)-stability requirements. How this method is utilized to enforce consistency and stability for scalar conservation laws is shown. In this context we prove, under the appropriate assumptions, the convergence of finite difference approximations (e.g., the high resolution TVD and UNO methods), finite element approximations (e.g., the Streamline-Diffusion methods) and spectral and pseudospectral approximations (e.g., the Spectral Viscosity methods).

Tadmor, Eitan↗
DOE OSTI2023

A high-strength precipitation hardened cobalt-free high-entropy alloy

Recent studies on precipitation-hardened high-entropy alloys (HEAs) demonstrate their high strength and thermal stability, making them promising materials for high-temperature structural applications such as nuclear reactors. However, many existing HEAs contain cobalt (Co), which is unsuitable for nuclear applications because of the long-term activation issue of Co. Co is also expensive and considered a critical material for other applications. Therefore, it is desired to exclude Co from the composition. A Co-free (Fe 0.3 Ni 0.3 Mn 0.3 Cr 0.1 ) 88 Ti 4 Al 8 HEA was developed and studied in this work. In contrast to previous Co-free HEAs, this alloy is close to equiatomic in its composition and promises a more pronounced high-entropy effect. Scanning electron microscopy, transmission electron microscopy, atom probe tomography, and synchrotron-based, high-energy X-ray diffraction were used to characterize this alloy and revealed a complex four-phase structure, with an FCC matrix, γ’ precipitates, and a network of B2 and χ phase particles. This structure granted 2151 MPa compressive strength and good thermal stability, but with limited ductility and slow precipitation kinetics. A strengthening analysis of the alloy shows that the B2 and χ provided the most significant strengthening contribution, adding 312 MPa and 788 MPa respectively. Furthermore the strengthening effect from the nanoscale γ' is also considerable, adding 608 MPa in total. This study lays the foundation for the continued development of high-strength Co-free HEAs with improved and satisfactory ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Perfect short-range ordered alloy with line-compound-like properties in the ZnSnN 2 :ZnO system

We present a new solid-state material phase which is a disordered solid solution but offers many ordered line-compound features. The emergent physical phenomena are rooted in the perfect short-range order which conserves the local octet rule. We model the dual-sublattice-mixed semiconductor alloy (ZnSnN 2 ) 1-x (ZnO) 2x using first-principles calculations, Monte-Carlo simulations with a model Hamiltonian, and an extension of the regular solution model by incorporating short-range order. We demonstrate that this unique solid solution, occurring at a “magic” composition, can provide an electronically pristine character without disorder-induced charge localization and, therefore, a superior carrier transport similar to ordered phases. Interestingly, this phase shows singularities that are absent in the conventional solid-solution models, such as the regular solution and band-gap bowing model. Thermodynamically, this alloy phase has a sharply reduced enthalpy at its composition (like a line compound), but it still requires the entropy from long-range disorder to be stabilized at experimentally accessible temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Revisit the VEC criterion in high entropy alloys (HEAs) with high-throughput ab initio calculations: A case study with Al-Co-Cr-Fe-Ni system

Valence electron concentration (VEC) was treated as a useful parameter to predict the stability of solid solution phases. However, the available experimental data to support this criterion is far from enough. In the current study, the high-throughput ab initio modeling is applied to investigate the relative stability of FCC and BCC single crystals of the Al-Co-Cr-Fe-Ni high entropy alloys (HEAs) by using the special quasi-random structure (SQS) approach. Furthermore, the predictions start with pure elements of the Al-Co-Cr-Fe-Ni system and are continued with binaries, ternaries, and quaternary compositions, which come up with 180 compositions (360 structures). After that, the reliability of the VEC criterion is testified. The results show that the VEC criterion not only works for the stable structure but also works effectively for metastable structure when both FCC and BCC are not thermodynamic stable. However, it is found that the old VEC criterion proposed by Guo et al. fails to work effectively for compositions containing high concentrations of light-weight metals such as Al at VEC<5. To solve this problem, the present work proposes a new VEC rule to define the stability of FCC and BCC structures at the ground state. With the implementation of the new VEC rule, the effectiveness of the VEC rule (EVEC) of both FCC and BCC structures is enhanced, especially for pure elements and binary compositions, indicating that this rule does not only work effectively for multicomponent systems but also works for low-order systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing phase stability in CrMoNbV using cluster expansion method, CALPHAD calculations and experiments

High entropy alloys (HEA), a novel class of materials with multiple principal elements, allow us to tune the properties within a wide composition range where the solid-solution phase is stable. However, it is difficult to experimentally determine the boundaries of the single-phase region. In this paper, we calculate the phase diagram of the CrMoNbV quaternary system, as well as its constituent binary and ternary subsystems, using a combination of the cluster expansion method and CALPHAD calculations. We further verify these results by carrying out experiments at two different compositions of the full quaternary system. Furthermore, our work shows how these computational tools can enable efficient discovery and development of new HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Interactive Exploration of High-Dimensional Phase Diagrams

High-dimensional thermodynamic phase stability databases are becoming increasingly common due to the convergence of three recent trends: (i) the widespread interest in so-called “high-entropy” alloys, (ii) the availability of high-throughput computational assessments of phase stability in broad composition spaces and (iii) the ongoing development of ever-increasingly broad, multicomponent, multiphase CALPHAD databases. Although automated computational tools can readily process such high-dimensional data, scientists are often unable to visualize the relevant phase relations, an ability that is crucial to gaining an intuitive understanding of the stability constraints governing materials design. The present work addresses this need by providing algorithms that enable the interactive exploration of phase equilibria in high-dimensional spaces. These algorithms concentrate the complex nonlinear nonsmooth optimization needed into a preprocessing step that generates a large number of high-dimensional yet elementary graphical primitives. Furthermore, these primitives can then be cross-sectioned to yield 3-dimensional views in a computationally efficient manner that enables an interactive exploration of high-dimensional spaces. All of these operations are highly parallelizable, thus facilitating scaling of this method to large data sets.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Boosting electrochemical reaction and suppressing phase transition with a high-entropy O3-type layered oxide for sodium-ion batteries

Complex phase transitions induced by interlayer slides in layered cathode materials lead to poor cycling stability and rate capability for sodium-ion batteries. Herein, we design and prepare a new six-component high-entropy oxide (HEO) layered cathode O3–Na(Fe 0.2 Co 0.2 Ni 0.2 Ti 0.2 Sn 0.1 Li 0.1 )O 2 to enable highly reversible electrochemical reaction and phase-transition behavior. The HEO cathode exhibits good cycling performance (capacity retention of ~81% after 100 cycles at 0.5C) and outstanding rate capability (capacity of ~81 mA h g –1 at 2.0C) due to the higher sodium diffusion coefficient (above 5.75 × 10 –11 cm 2 s –1 ) than most reported O3-type cathodes. Moreover, the high-entropy cathode has superior compatibility with the hard carbon anode and delivers a specific capacity of 90.4 mA h g –1 (energy density of ~267.5 W h kg –1 ). Ex situ X-ray diffraction proves that the high-entropy designing effectively suppresses the intermediate phase change to achieve reversible O3–P3 phase evolution, and in turn stabilizes the layered structure. X-ray absorption spectroscopy and Mössbauer spectrum of 57 Fe suggest that Ni 2+ /Ni 3.5+ , Co 3+ /Co 3.5+ , and part of Fe 3+ /Fe 3.5+ redox reaction contribute the charge compensation. Finally, the enhanced performance can be attributed to the disordered distribution of multi-component transition metals in HEO suppressing the ordering of electric charges and sodium vacancies, thereby inhibiting the interlayer slide and phase transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2021

Hypersonic Boundary-Layer Instabilities over Ogive-Cylinder Models

Computational investigations of an ogive-cylinder geometry with varying nosetips at zero degrees angle of attack are presented. The model geometry and conditions are selected to match experiments conducted in the Air Force Research Laboratory (AFRL) Mach 6 Ludwieg Tube. Five nosetips of interest were selected for the computational studies herein: two sharp ogives, two blunt ogives, and one hemispherical nosetip. Computations are performed at a freestream Reynolds number of 7.01 × 10 6 m -1 . Each sharp and blunt tip ogives had a 14 and 28 degree version for the tip angles. A cylindrical section follows the nosetip, resulting in a meter long model such as in the experiments. The laminar flow solutions are analyzed. The boundary-layer-edge properties and the velocity and temperature profiles are compared across streamwise locations aft of the ogive-cylinder junction. The blunt nosetips induce an entropy layer that envelopes the boundary-layer profiles. Modal stability analysis identifies most amplified frequencies corresponding to Mack’s second modes that agree with experimental results for the sharp tips. Similar to the experimental measurements based on wall-mounted pressure sensors, no unstable modes are found for the blunt models. Nonmodal analysis revealed a broadband set of disturbances present for the blunter tips, in agreement with experimental observations. Flow perturbation contours of most amplified planar and oblique disturbances are shown to qualitatively match wind tunnel Schlieren images, with a switch from rope-like to elongated structures, i.e., from high frequency Mack’s second modes to low frequency Mack’s first modes, as the nosetip angle is increased for the sharp tip, and from boundary-layer to entropy-layer disturbances as the bluntness is increased.

Boundary layer transition↗
DOE OSTI2023

Origin of age softening in the refractory high-entropy alloys

Refractory high-entropy alloys (RHEAs) are emerging materials with potential for use under extreme conditions. As a newly developed material system, a comprehensive understanding of their long-term stability under potential service temperatures remains to be established. This study examined a titanium-vanadium-niobium-tantalum alloy, a promising RHEA known for its superior high-temperature strength and room-temperature ductility. Using a combination of advanced analytical microscopies, Calculation of Phase Diagrams (CALPHAD) software, and nanoindentation, we investigated the evolution of its microstructure and mechanical properties upon aging at 700°C. Trace interstitials such as oxygen and nitrogen, initially contributing to solid solution strengthening, promote phase segregation during thermal aging. As a result of the depletion of solute interstitials within the metal matrix, a progressive softening is observed in the alloy as a function of aging time. This study, therefore, underscores the need for a better control of impurities in future development and application of RHEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dynamic Performance Enhancement for Nonlinear Stochastic Systems Using RBF Driven Nonlinear Compensation with Extended Kalman Filter

In this paper, a novel hybrid control method is proposed to enhance the control performance of the PI based control system for a class of nonlinear and non-Gaussian stochastic dynamic processes with unmeasurable states. Firstly, to enhance the tracking performance of the PI controller where the PI parameters are fixed in many actual control systems, the compensative signal is formed using the extended Kalman filter(EKF) based state estimator and driven by the radial basis function (RBF) neural network based compensator. In addition, the weights of RBF is trained to minimize the entropy criterion of tracking error as the process is subjected to non-Gaussian disturbances. Meanwhile, since the precise statistical property of noises is hard to obtain for many industrial processes, the kernel density estimation (KDE) technique is employed in this paper to estimate the entropy. The convergence of RBF network is discussed and the stability of the resulted closed-loop hybrid control system is analyzed in mean square sense. Finally, a numerical example and a practical system testing are given to illustrate the effectiveness of the proposed control method.

stochastic systems, PI Controller, Entropy, Extend↗
DOE OSTI2025

Selective Oxidation and Cr Segregation in High-Entropy Oxide Thin Films

High-entropy oxides (HEOs) offer exceptional compositional flexibility and structural stability, making them promising materials for energy and catalytic applications. Here, in this study, we investigate Sr doping effects on B-site cation oxidation states, local composition, and structure in epitaxial La 1–x Sr x (Cr 0.2 Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 )O 3 thin films. X-ray spectroscopies reveal that Sr doping preferentially promotes Cr oxidation from Cr 3+ to Cr 6+ , partially oxidizes Co and Ni, while leaving Mn 4+ and Fe 3+ unchanged. Atomic-resolution scanning transmission electron microscopy with energy-dispersive X-ray spectroscopy shows pronounced Cr segregation, with depletion at the interface and enrichment at the surface, along with partial amorphization in heavily Sr-doped samples. This segregation is likely driven by oxidation-induced migration of smaller, high-valence Cr cations during growth. These findings highlight the critical interplay between charge compensation, local strain, and compositional fluctuations in HEOs, indicating that precise control over growth conditions is critical for tuning their surface composition and electronic structure toward more robust electrocatalyst design.

36 MATERIALS SCIENCE↗