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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Vibrational properties of CuInP 2 S 6 across the ferroelectric transition

In order to explore the properties of a two-sublattice ferroelectric, we measured the infrared and Raman scattering response of CuInP 2 S 6 across the ferroelectric and glassy transitions and compared our findings to a symmetry analysis, calculations of phase stability, and lattice dynamics. In addition to uncovering displacive character and a large hysteresis region surrounding the ferroelectric transition temperature T C , we identify the vibrational modes that stabilize the polar phase and confirm the presence of two ferroelectric variants with opposite polarizations. Below T C , a poorly understood relaxational or glassy transition at T g is characterized by local structure changes in the form of subtle peak shifting and activation of low frequency out-of-plane Cu- and In-containing modes. Here, the latter are due to changes in the Cu/In coordination environments and associated order-disorder processes. Moreover, T g takes place in two steps with another large hysteresis region and significant underlying scattering. Combined with imaging of the room temperature phase separation, this effort lays the groundwork for studying CuInP 2 S 6 under external stimuli and in the ultrathin limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Polymorphism of Pb 5 (PO 4 ) 3 OH δ within the LK-99 mixture

During the synthetic exploration targeting the polycrystalline compound LK-99, an unexpected phase, Pb 5 (PO 4 ) 3 OH δ , was identified as a byproduct. We elucidated the composition of this compound through single-crystal X-ray diffraction analysis. Subsequent synthesis of the target compounds was achieved via high-temperature solid-state pellet reactions. The newly identified Pb 5 (PO 4 ) 3 OH δ has an orthorhombic crystal structure with space group Pnma , representing a unique structure differing from the hexagonal apatite phases of Pb 10 (PO 4 ) 6 O and Pb 5 (PO 4 ) 3 OH. Comprehensive temperature- and magnetic-field-dependent magnetization studies unveiled a temperature-independent magnetic characteristic of Pb 5 (PO 4 ) 3 OH δ . Solid-state nuclear magnetic resonance spectroscopy was employed to decipher the origins of the phase stability and confirm the presence of hydrogen atoms in Pb 5 (PO 4 ) 3 OH δ . These investigations revealed the presence of protonated oxygen sites, in addition to the interstitial water molecules within the structure, which may play critical roles in stabilizing the orthorhombic phase.

Xu, Mingyu (ORCID:0000000171386009)↗
DOE OSTI2014

Thermodynamic database development: Al-Am-Ga-Pu-U

The goal of this study is about the thermodynamic re-assessment of the Plutonium- Uranium (Pu-U) system as a first step leading to the development of a plutonium-based thermodynamic database (i.e., Pu with Al, Am, Ga, Mo, U…) with resulting phase diagrams and associated thermodynamic data. Indeed, phase stability trends and phase diagrams of multi-component nuclear materials are crucial for predicting properties and performance under normal, hypothetical or even accidental conditions. This work is based on a coupling between ab initio energetics, phenomenological thermodynamics models - based on the CALPHAD (CALculation of PHAse Diagrams) approach - and the use of the Thermo-Calc software, together with experimental data (whenever available). The present report summarizes results obtained (quarter period: 10/07/2013-01/07/2014) under the auspices of an agreement between CEA/DAM and NNSA/DP on cooperation in fundamental science supporting stockpile stewardship (P182).

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tuning the critical Li intercalation concentrations for MoX 2 bilayer phase transitions using classical and machine learning approaches

Transition metal dichalcogenides (TMDs) such as MoX 2 are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for charge tunable ion-insertion materials that could be used in electro-chemical devices for neuromorphic computing applications. In this work we study the phase stability and electronic structure of Li-intercalated bilayer MoX 2 with X=S, Se or Te. Using first-principles calculations in combination with classical and machine learning modeling approaches we find that the energy needed to stabilize the conductive phase decreases with increasing atomic mass of the chalcogen atom X. A similar decreasing trend is found in the threshold Li concentration where the structural phase transition takes place. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a conductivity jump at the phase transition point.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Elastic and Magnetic Properties of Cubic Fe{sub 4}C from First-Principles

First-principles calculations, based on density functional theory (DFT), are used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe{sub 4}C. Our results show that c-Fe{sub 4}C has ferromagnetic (FM) ground state as compared with antiferromagnetic (AFM) and nonmagnetic (NM) states. To study the phase stability of c-Fe{sub 4}C, BCC Fe{sub 4}C, FCC Fe{sub 4}C, and BCC Fe{sub 16}C, where C is considered at tetrahedral and octahedral interstitial sites, are also considered. The formation energy of c-Fe{sub 4}C is smaller than BCC Fe{sub 4}C but the shear moduli of c-Fe{sub 4}C is negative in both the FM and AFM states indicating that c-Fe{sub 4}C is dynamically not stable in the magnetic (FM/AFM) state. NM state has positive shear moduli which illustrates that the instability in c-Fe{sub 4}C is due to magnetism and can lead to soft phonon modes. The calculated formation energy also shows that c-Fe{sub 4}C has higher formation energy than the FCC Fe{sub 4}C indicating no possibility of c-Fe{sub 4}C in low carbon steels at low temperature. The magnetic moment of Fe in c-Fe{sub 4}C is also sensitive to lattice deformation and the electronic structure reveals the itinerant nature of electrons responsible for metallic behavior of c-Fe{sub 4}C.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

First principles materials design of novel functional oxides

We review our efforts to develop and implement robust computational approaches for exploring phase stability to facilitate the prediction-to-synthesis process of novel functional oxides. These efforts focus on a synergy between (i) electronic structure calculations for properties predictions, (ii) phenomenological/empirical methods for examining phase stability as related to both phase segregation and temperature-dependent transitions and (iii) experimental validation through synthesis and characterization. We illustrate this philosophy by examining an inaugural study that seeks to discover novel functional oxides with high piezoelectric responses. Lastly, our results show progress towards developing a framework through which solid solutions can be studied to predict materials with enhanced properties that can be synthesized and remain active under device relevant conditions.

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 OSTI2019

Effect of Deuteration on Phase Transitions in Vanadium Dioxotetrafluoride

The crystals of (ND{sub 4}){sub 3}VO{sub 2}F{sub 4} with a high degree of deuteration (~87%) have been grown and a significant (~1.5%) increase in the unit cell volume has been detected. The decrease in the chemical pressure leads to a change in the sequence of phase transitions due to wedging-out of one of the rhombic phases observed in (NH{sub 4}){sub 3}VO{sub 2}F{sub 4}. The thermal physical studies have been carried out and the entropies, deformations, and pressure coefficients related to structural transformations have been determined. The T–p phase diagram has been built and the pressure and temperature boundaries of crystal phase stability have been determined. The dielectric studies demonstrate a nonferroelectric nature of the phase transitions in (ND{sub 4}){sub 3}VO{sub 2}F{sub 4}. The experimental and model entropies are compared. Based on the decrease in the entropy as a result of deuteration, a hypothesis on significant but not limited anharmonism of vibrations of ammonia tetrahedral corresponding to the disordering is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1992

Advanced aeroservoelastic stabilization techniques for hypersonic flight vehicles

Advanced high performance vehicles, including Single-Stage-To-Orbit (SSTO) hypersonic flight vehicles, that are statically unstable, require higher bandwidth flight control systems to compensate for the instability resulting in interactions between the flight control system, the engine/propulsion dynamics, and the low frequency structural modes. Military specifications, such as MIL-F-9490D and MIL-F-87242, tend to limit treatment of structural modes to conventional gain stabilization techniques. The conventional gain stabilization techniques, however, introduce low frequency effective time delays which can be troublesome from a flying qualities standpoint. These time delays can be alleviated by appropriate blending of gain and phase stabilization techniques (referred to as Hybrid Phase Stabilization or HPS) for the low frequency structural modes. The potential of using HPS for compensating structural mode interaction was previously explored. It was shown that effective time delay was significantly reduced with the use of HPS; however, the HPS design was seen to have greater residual response than a conventional gain stablized design. Additional work performed to advance and refine the HPS design procedure, to further develop residual response metrics as a basis for alternative structural stability specifications, and to develop strategies for validating HPS design and specification concepts in manned simulation is presented. Stabilization design sensitivity to structural uncertainties and aircraft-centered requirements are also assessed.

Chan, Samuel Y.↗
DOE OSTI2015

Theoretical limits on the stability of single-phase kesterite-Cu{sub 2}ZnSnS{sub 4}

The single-phase stability of Cu{sub 2}ZnSnS{sub 4} (CZTS), after an intrinsic defect was incorporated in it, has been examined here for the first time based on ab initio calculations. The stability analysis of such a non-stoichiometric-defect incorporated CZTS shows that the single-phase formation is unlikely at thermodynamic equilibrium conditions. In addition, the effective growth condition of CZTS is determined and quantified for all the elements (Cu-poor, Zn-rich, Sn-poor, and S-rich) to extract maximum photovoltaic efficiency from CZTS. These conditions promote (i) spontaneous formation of Cu vacancy (V{sub Cu}), which might benefit p-type conduction, and (ii) the co-existence of ZnS while suppressing other harmful defects and secondary phases. Further, the results presented here explain the unavailability of single-phase CZTS to date.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Computational thermodynamics aided design of novel ferritic alloys

With the aid of computational thermodynamics, Ni was identified to suppress the liquidus temperature of Fe 2 Zr and four Fe-Cr-Ni-Zr alloys were designed to study the Ni effect on the phase stability of Fe 2 Zr laves_phase. These alloys were fabricated through traditional arc-metling, followed by annealing at 1000 C for 336 hours and 700 C for 1275 hours. The microstructure were examined and characterized by SEM BSE image, EDS compositional mapping and point scan, XRD and TEM analysis. The major results were summarized below: 1)For investigated alloys with 12wt% Cr, 3~6wt% Zr and 3~9 wt%Ni, the phases in equilibrium with the BCC phase are C15_Laves phase, Fe 23 Zr 6 phase. The volume fraction of intermetallic phases increases with Ni and Zr contents. 2)Instead of (Fe,Cr) 2 Zr C14_Laves phase, Ni stabilizes the C15_Laves structure in Fe-Cr-Ni-Zr alloys by substituting Fe and Cr atoms with Ni atoms in the first sublattice. 3)Fe 23 Zr 6 , that is metastable in the Fe-Cr-Zr ternary, is also stabilized by Ni addition. 4)Ni 7 Zr 2 phase was observed in samples with high Ni/Zr ratio. Extensive solubility of Fe was identified in the phase. The microstructural and composition results obtained from this study will be incorportated into the the Fe-Cr-Ni-Zr database. The current samples will be subjected to ion irradiaition to be compared with those results for Fe-Cr-Zr alloys. Additional alloys will be designed to form (Fe,Cr,Ni) 2 Zr nanoprecipitates for further studies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection

Abstract Refractory metal-based multi-principal element alloys (MPEAs) are compelling materials for high-temperature (1000–2000 K) structural applications. However, only a minuscule fraction of their vast and heterogeneous compositional design space has been explored, leaving many potentially interesting alloys undiscovered. In this two-part work, a large region of the 11-element Al-Cr-Fe-Hf-Mo-Nb-Ta-Ti-V-W-Zr design space is computationally explored to identify refractory MPEAs with simultaneously high yield strength or specific yield strength and body-centered cubic (BCC) solid solution stability. In Part I , two case studies illuminate key factors and considerations in the yield strength versus phase stability tradeoff, provide guidelines for narrowing the expansive design space, and identify many candidates predicted to be stronger than refractory MPEAs reported to date, with BCC phase stability. Our findings indicate that medium entropy ternary alloys can outperform alloys with more elements and highlight the importance of exploring regions away from the equiatomic center of composition space.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Phase and frequency stability of Cassegrainian antennas

Phase and frequency stability of Cassegrainian antennas is important in radio astronomy, geodesy, and planetary sciences. This paper presents a rigorous approach, exact definitions, and simple algorithms for computing these characteristics. Such a consistent and rigorous treatment of phase and frequency stability does not appear to exist in the literature.

Cha, A. G.↗
DOE OSTI2015

Atomic disorder in Gd 2 Zr 2 O 7 pyrochlore

Gd 2 Zr 2 O 7 pyrochlore with different degrees of cation disorder were synthesized by isothermal annealing at various temperatures (1100–1550 °C), and the related changes in the structure were investigated by ambient and high pressure x-ray diffraction (XRD) measurements. Unit cell parameters increase almost linearly with increasing treatment temperature. The degree of cation order in pyrochlore also increases with the increase of temperature, but saturates at ~60%. The compressibility of the pyrochlore structures decreases when the degree of cation order increases. Lastly, high pressure XRD measurements also indicate that the phase stability of Gd 2 Zr 2 O 7 is not very sensitive to the degree of atomic disorder in the pyrochlore structure.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Creep behavior of high-entropy alloys: A critical review

High-entropy alloys (HEAs) have been extensively investigated during the last two decades. While substantial progress has been made in understanding their phase stability, microstructure, and deformation mechanisms at room and cryogenic temperatures, the long-term creep behavior (>100 h) of HEAs at high temperatures (>0.6 T m , where T m is the melting temperature) remains relatively underexplored. This knowledge gap is critical, as many engineering applications, including those for power generation and propulsion, require materials with good creep resistance to maintain structural integrity over extended service lifetimes. This review provides a focused and critical assessment of the current understanding of high-temperature deformation and creep behavior of HEAs, with particular attention paid to face-centered cubic HEAs and body-centered cubic refractory HEAs. The underlying deformation mechanisms governing their creep response and the influence of phase stability at elevated temperatures are examined in detail. Recent studies reveal mechanistic differences between HEAs and conventional dilute alloys that do not always lead to improved creep resistance belying their initial promise. Based on these findings, we discuss the challenges in designing HEAs for high-temperature structural applications and outline future research directions that may lead to creep-resistant HEAs.

Creep↗
NASA NTRS1974

Stability of fringe counting interferometers

Two configurations of an automatic bidirectional, fringe-counting corner-cube interferometer are compared. They differ only in the method of quadrature phase introduction. The one using polarization coding has good phase stability at optical path differences as large as 955 mm, the one using adjacent beams has such poor phase stability as to render it useless at path differences greater than 700 mm. A useful well-defined alignment procedure is given for the corner-cube interferometer.

Edgerton, J. W.↗
DOE OSTI2014

Fully automated dual-frequency three-pulse-echo 2DIR spectrometer accessing spectral range from 800 to 4000 wavenumbers

A novel dual-frequency two-dimensional infrared instrument is designed and built that permits three-pulse heterodyned echo measurements of any cross-peak within a spectral range from 800 to 4000 cm{sup −1} to be performed in a fully automated fashion. The superior sensitivity of the instrument is achieved by a combination of spectral interferometry, phase cycling, and closed-loop phase stabilization accurate to ∼70 as. The anharmonicity of smaller than 10{sup −4} cm{sup −1} was recorded for strong carbonyl stretching modes using 800 laser shot accumulations. The novel design of the phase stabilization scheme permits tuning polarizations of the mid-infrared (m-IR) pulses, thus supporting measurements of the angles between vibrational transition dipoles. The automatic frequency tuning is achieved by implementing beam direction stabilization schemes for each m-IR beam, providing better than 50 μrad beam stability, and novel scheme for setting the phase-matching geometry for the m-IR beams at the sample. The errors in the cross-peak amplitudes associated with imperfect phase matching conditions and alignment are found to be at the level of 20%. The instrument can be used by non-specialists in ultrafast spectroscopy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗