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Results for “PHASE STABILITY”

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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Neural network interatomic potential-driven analysis of phase stability in Ti–V alloys at the atomistic scale

The evolution of the ω phase in titanium–vanadium (Ti–V) alloys is critical for their mechanical properties, particularly in aerospace and biomedical applications. Here, this study employs a Rapid Artificial Neural Network (RANN) potential to model the ω phase evolution at the atomistic level, demonstrating a high degree of consistency with experimental observations, unlike the Modified Embedded Atom Method (MEAM), which fails to capture this phase transformation accurately. RANN simulations replicate key phenomena such as the nucleation of α precipitates at ω/β interfaces and accurate lattice orientations, enhancing our understanding of phase stability and transformation kinetics. The findings affirm that RANN potentials can significantly improve the prediction accuracy of complex material behaviors, offering a powerful tool for designing advanced materials with tailored properties such as solute effect in various stacking fault energies. This approach not only bridges the gap between theoretical predictions and empirical data but also sets a new direction for future research in materials science, emphasizing the integration of machine learning techniques in the development and optimization of new alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Phase stabilization of VO{sub 2} thin films in high vacuum

A new growth approach to stabilize VO{sub 2} on Al{sub 2}O{sub 3} in high vacuum is reported by reducing vanadium oxytriisopropoxide (VTIP) with vanadium metal. Phase stabilization and surface wetting behavior were studied as a function of growth parameters. The flux balance of VTIP to V in combination with growth temperature was identified to be critical for the growth of high quality VO{sub 2} thin films. High V fluxes were required to suppress the island formation and to ensure a coalesced film, while too high V fluxes ultimately favored the formation of the undesired, epitaxially stabilized V{sub 2}O{sub 3} phase. Careful optimization of growth temperature, VTIP to V ratio, and growth rate led to high quality single phase VO{sub 2} thin films with >3.5 orders of magnitude change in resistivity across the metal-to-insulator transition. This approach opens up another synthesis avenue to stabilize oxide thin films into desired phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Analysis of phase stability and chemical segregation in the Mo-V alloys using a generalized embedded atom method potential

A new interatomic potential for the Mo-V system is introduced to facilitate the study of phase stability and mechanical properties at lower temperatures. This potential is based on a generalization of the embedded atom method and includes contributions from embedding energy, explicit two- and three-body interactions and nonlocal many-body interaction terms. The parameters of the potential are optimized by using data from ab initio density functional theory (DFT) calculations. The potential is rigorously validated across a range of physical properties, such as elastic constants, equation of states, phonon dispersion curves, point defect properties and melting temperatures for different compositions. Even though our potential is trained on a small dataset, its accuracy is comparable to available machine learning potentials for Mo and V. Furthermore, our results show that an ordered B2 phase is stable at low temperatures in alloys containing 50% V, but the solid solution phase is stable above 800 K. However, such long-range ordering is not observed in V-rich or Mo-rich alloys. In addition, our results show that V segregates to dislocation cores and grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effects of Aluminum and Molybdenum on the Phase Stability of Iron-Chromium Alloys: A First-Principles Study

The interaction between solute atoms is critical to the thermodynamic behavior of Fe-Cr alloys, but the effects of non-dilute Al and Mo on the Fe-Cr phase stability and vacancy formation energy are not clearly understood. In this study, density functional theory, cluster expansion, and Monte Carlo simulation are used to predict the effects of ternary solute elements on the thermodynamic properties in multicomponent Fe-Cr alloys. The machine learning regression approach is applied to train and construct energy models that accurately describe the complex chemical interactions. The computational outcomes include the prediction of the partial ternary phase diagram, mixing enthalpy, and vacancy formation energy for different compositions. The phase boundary calculation predicts a pronounced change of Cr solubility in bcc Fe by the addition of Al and the rejection of Al atoms from a’ precipitates. The mixing enthalpy calculation shows that Mo may also reduce the Cr solubility in bcc Fe. Additionally, the simulations show that non-dilute Cr decreases the vacancy formation energy in bcc Fe, while adding Al results in a less significant effect. Finally, the results demonstrate important applications of using machine learning energy models to study model or commercial alloys with multicomponent solute species and point defects.

36 MATERIALS SCIENCE↗
DOE OSTI2018

First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions

Halide substitution gives rise to a tunable band gap as a function of composition in halide perovskite materials. However, photoinduced phase segregation, observed at room temperature in mixed halide APb(I x Br 1–x ) 3 systems, limits open circuit voltages and decreases photovoltaic device efficiencies. We investigate equilibrium phase stability of orthorhombic P nma γ-phase CsM(X x Y 1–x ) 3 perovskites where M is Pb or Sn, and X and Y are Br, Cl, or I. Finite-temperature phase diagrams are constructed using a cluster expansion effective Hamiltonian parameterized from first-principles density-functional-theory calculations. Solid solution phases for CsM(I x Br 1–x ) 3 andCsM(Br x Cl 1–x ) 3 are predicted to be stable well below room temperature while CsM(I x Cl 1–x ) 3 systems have miscibility gaps that extend above 400 K. The height of the miscibility gap correlates with the difference in volume between end members. Also layered ground states are found on the convex hull at x = 2/3 for CsSnBr 2 Cl, CsPbI 2 Br, and CsPbBrCl 2 . The impact of these ground states on the finite temperature phase diagram is discussed in the context of the experimentally observed photoinduced phase segregation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Thermodynamic properties and phase stability of the Ba-Bi system: A combined computational and experimental study

The thermodynamic properties and phase stability of the Ba-Bi system are investigated computationally and experimentally in the present work. The enthalpies of formation and the finite temperature thermodynamic properties of seven compounds are predicted by first-principles calculations based on density functional theory (DFT), indicating five compounds (BaBi 3 , Ba 11 Bi 10 , Ba 4 Bi 3 , Ba 5 Bi 3 , and Ba 2 Bi) to be stable. Phase relations at 773 K and 858 K with composition x Ba = 0.90 are established by isothermal annealing and powder X-ray diffraction (XRD) to clarify the previously observed phase transition at 796 K. The extremely low chemical activity of Ba in liquid for a wide range of temperatures and compositions indicates very strong short-range ordering in the liquid phase which is modeled in the present work by introducing the Ba 4 Bi 3 and BaBi 3 associates in the liquid phase. Both thermodynamic and phase equilibrium data are then used to evaluate the model parameters in Gibbs energy functions of the five stable compounds and three solution phases of liquid, bcc, and rhombohedral phases by the CALPHAD (CALculation of PHAse Diagram) technique. Here the present work shows that the Ba-Bi system consists of three eutectic reactions, two peritectic reactions, one peritectoid reaction, and two congruent reactions, as well as that the concentrations of associates are very high in the liquid phase with very low concentration of atomic Ba, which provides the fundamental understanding as to why Bi can be used to remove Ba ions from molten salt solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

First-principles investigation of phase stability in layered Na x ⁢CrO 2

Layered oxide intercalation compounds continue to attract interest as electrode materials for Na-ion batteries. However, many of these materials undergo complex phase transitions during cycling that influence battery performance but are still not completely understood. We have conducted a first-principles study of layered Na x ⁢CrO 2 (0 ≤ x ≤ 1) to assess phase stability between various Na-vacancy ordered phases in the O3 and P3 host structures. We predict that many of the low-energy phases belong to families of Na orderings that follow specific patterns. At high x, we identify families of vacancy row orderings in O3, which may also couple to magnetic orderings of the Cr spins. We predict similar orderings at intermediate x in P3 that contain antiphase boundaries between regions of the x = 1/2 ordering. In both cases, the average spacing between rows/boundaries is set by the overall composition. At x = 0, we find a strong preference for charge disproportionation and migration of Cr to tetrahedral sites in the intercalation layers. Finally, we obtain generally good agreement with experimental observations and rationalize key discrepancies.

25 ENERGY STORAGE↗
NASA NTRS1992

Improvements in X-band transmitter phase stability through klystron body temperature regulation

This article describes the techniques used and experimental results obtained in improving transmitter stability by control of the klystron body temperature. Related work in the measurement of klystron phase control parameters (pushing factors) is also discussed. The contribution of waveguide temperature excursions to uplink phase stability is presented. Suggestions are made as to the direction of future work in this area.

Perez, R. M.↗
DOE OSTI2024

Computational thermodynamics-guided alloy design and phase stability in CoCrFeMnNi-based medium-and high-entropy alloys: An experimental-theoretical study

A computational thermodynamics approach has been employed to design CoCrFeMnNi-based medium- and high-entropy alloys (M/HEAs) with systematically varied compositions (Co(( 80-X )/ 2 )Cr(( 80-X )/ 2 )Fe X Mn 10 Ni 10 with x = 30, 40, and 50 at.%) and phase stability. Since the formation of sigma phase, usually brittle and undesirable, is a common concern, when this class of alloys is subjected to elevated temperatures (600–1000 °C), predicting its formation becomes essential. Thus, its formation and the phase equilibria were studied using the CALPHAD method, and two empirical methods, namely, valence electron concentration (VEC) and paired sigma-forming element (PSFE). Isothermal aging treatments at 900–1100 °C for 20 h were performed, since CALPHAD and VEC/PSFE predictions diverged. Both prediction methods were compared with experimental characterization by a combination of scanning electron microscopy and high-energy synchrotron X-ray diffraction. In conclusion, the predictions from the VEC/PSFE and CALPHAD calculations (depending on the database used) were shown to be quite accurate.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Na x CoO 2 phase stability and hierarchical orderings in the O3/P3 structure family

The operation of Na-ion batteries is closely linked to the occurrence of phase transitions and Na ordering within the electroactive materials of their electrodes. Here, we performed a first-principles study of Na x CoO 2 (0 ≤ x ≤ 1) to establish phase stability among O3, P3, O1, and staged hybrid O1-O3 host structures and to determine low-energy Na orderings within each host. We predict several staircases of ground-state orderings, many of which are found to remain ordered at room temperature. At high Na content, the ground states belong to a family of vacancy row orderings in O3 with distorted CoO 2 layers. In P3, where the available Na sites form a honeycomb network, we discover three families of hierarchical ground-state orderings at intermediate compositions that essentially consist of domains of the x = 1/2 ground state periodically separated by antiphase boundaries. Our results agree with the experimentally reported voltage profile and the observed changes in stacking sequence with Na concentration.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of doping on the phase stability and superconductivity in LaH 10

Here, we present a computational investigation into the effects of chemical doping with 15 different elements on phase stability and superconductivity in the LaH 10 structure. Most doping elements were found to induce softening of phonon modes, enhancing electron-phonon coupling and improving critical superconducting temperature while weakening dynamical stability. Unlike these dopants, Ce was found to extend the range of dynamical stability for LaH 10 by eliminating the Van Hove singularity near the Fermi level. The doped compound, La 0.75 Ce 0.25 H 10 , maintains high-temperature superconductivity. We also demonstrate that different Ce doping configurations in the LaH 10 structure have a minimal effect on energetic stability and electron-phonon coupling strength. Our findings suggest that Ce is a promising dopant to stabilize LaH 10 at lower pressures while preserving its high-temperature superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1965

Voltage variable oscillator has high phase stability

Two or more series RLC circuits are used with a negative feedback amplifier to make a voltage variable oscillator. This combination results in high phase stability and optimum frequency modulation.

Hearn, C. P.↗
DOE OSTI2015

Thermal behavior of glassy phase stabilized ammonium nitrate (PSAN) thin films

Ammonium nitrate (AN) is a high interest material because of its wide usage in propellants and explosives but can be difficult to handle from a formulation standpoint. It is soluble in many common solvents and has complex phase behavior. Here, we formulate phase stabilized AN (PSAN) films in a polymer matrix and characterize thermal and phase behavior using neutron reflectometry and ellipsometry. Our PSAN films are generally stable up to 160 °C, though we observe small material loss between 60 and 100 °C, which we attribute to solvent interactions with the PSAN. Crystallization of AN from supersaturated polymer is most common at thicker regions of the film, suggesting a critical nucleation thickness for the AN which can be avoided by making very thin films.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

Effect of particle size and strain on phase stability of (Li{sub 0.06} Na{sub 0.94}) NbO{sub 3}

Alkaline niobates are most suitable and excellent candidates for lead free piezoceramics, as they exhibit morphotropic phase boundary and have ultra-large piezoresponse similar to them. We provide direct experimental evidence of ferroelectric to paraelectric phase transition in (Li{sub 0.06} Na{sub 0.94})NbO{sub 3} with reduction of particle size using a combination of x-ray and neutron powder diffraction techniques at room temperature. Detailed Rietveld analyses of x-ray data show variation of particle sizes from micrometer to nanometer for sintered, calcined, and ball milled powders. The ferroelectric orthorhombic phase for micron sized powder (∼1.17 μm) is found to transform to paraelectric phase by reducing particle size to ∼10.8 nm. The crystal structure of paraelectric phase has been identified with tetragonal symmetry (P4{sub 2}/mmc) and is found to be a post perovskite phase. The low temperature neutron diffraction studies on the powders with different particle sizes reveal that orthorhombic to rhombohedral phase transition gets suppressed with reducing particle size.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1973

Synthesis of a correcting filter with phase stabilization of the angular velocity of a synchronous motor by the feedback system method

The operating characteristics of a synchronous electric motor are discussed. A system of phase stabilization of the instantaneous angular velocity of rotation of a synchronous-reaction motor is diagrammed. A mathematical model is developed to show the parameters which affect the operation of the motor. The selection of a correcting filter to use with the motor in order to reduce the reaction of the system to interference is explained.

Kazlauskas, K. A.↗