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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Electronic structure of Fe{sub 3}Si on Si(100) substrates

The improved performance of large-scale integrated circuits (LSIs) by the shrinking of devices is becoming difficult due to physical limitations. Here we report, the growth and formation of Fe{sub 3}Si on Si(100) and characterized by x-ray photoemission, UV photoemission and low energy electron diffraction to study the electronic structure. The results revealed that the DO{sub 3} phase formation is exist and photoemission results also support the electron diffraction outcome.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Structural and optical properties of Bi{sub 4}Mg{sub 0.05}V{sub 1.95}O{sub 11−δ} synthesized via melt quench technique

Bi{sub 4}Mg{sub 0.05}V{sub 1.95}O{sub 11−δ} has been synthesized by melt quench technique followed by sintering. The X- ray diffraction pattern confirmed the γ - phase stabilization at room temperature with tetragonal crystal structure. These samples are also investigated by FT-IR and UV/vis spectroscopy to establish the relationship between structural and optical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Crystallographic parameters in geometrically and topologically close-packed superstructures

The structures of stoichiometric compositions AB, A{sub 2}B, and A{sub 3}B for structures, B19, L1{sub 0}, L1{sub 2}, D0{sub 19}, D0{sub 22}, D0{sub 23}, D0{sub 24}, A15, C14, C15 and C36 have been investigated based on the analysis of diagrams in coordinates of space-filling coefficients Ψ on superstructural compression ΔΩ/Ω. On the basis of the analysis of the abovementioned diagrams, the equation Ψ = f{sub 0}+f{sub 1}(ΔΩ/Ω) has been obtained, and coefficients f{sub 0} and f{sub 1} of the equation for the investigated structures have been determined. It has been established that values of coefficients f{sub 0} and f{sub 1} for Laves phases have higher values than for all other compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Nonequilibrium structural condition in the medical TiNi-based alloy surface layer treated by electron beam

The research is devoted to study the structural condition and their evolution from the surface to the depth of TiNi specimens treated by low-energy high-current electron beams with surface melting at a beam energy density E = 10 J/cm{sup 2}, number of pulses N = 10, and pulse duration τ = 50 μs. Determined thickness of the remelted layer, found that it has a layered structure in which each layer differs in phase composition and structural phase state. Refinement B2 phase lattice parameters in local areas showed the presence of strong inhomogeneous lattice strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Influence of secondary phases on phase and microwave dielectric properties of new Ca{sub 2}Ce{sub 2}Ti{sub 5}O{sub 16} ceramics

Ca{sub 2}Ce{sub 2}Ti{sub 5}O{sub 16} ceramics processed via mix oxide route was investigated. Phase composition and microwave dielectric properties were measured using X-ray diffraction and a cavity method, respectively. CeO{sub 2} and another unidentified phase (that vanishes at ≥1400°C) existed as secondary phases along with the parent Ca{sub 2}Ce{sub 2}Ti{sub 5}O{sub 16} phase. The amount of the parent Ca{sub 2}Ce{sub 2}Ti{sub 5}O{sub 16} phase increased with increasing sintering temperature from 1350°C to 1450 °C accompanied by a decrease in the apparent density. The density decreased but ε{sub r} and Qufo increased with sintering temperature. An ε{sub r} ∼87.2, Qufo ∼5915 GHz and τ{sub f} ∼219 GHz was achieved for the sample sintered at 1450°C.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Phase coexistence and transformations in field-cooled ternary piezoelectric single crystals near the morphotropic phase boundary

Structural phase transformations in (100)-oriented Pb(In{sub 1/2}Nb{sub 1/2})O{sub 3}-Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}-PbTiO{sub 3} single crystals have been investigated by X-ray diffraction. A cubic (C) → tetragonal (T) → monoclinic-C (M{sub C}) transformation sequence was observed in the field-cooled condition. Two phase coexistence regions of C + T and T + M{sub C} were found. In addition to an increase in the C → T phase transition temperature and a decrease of the T → M{sub C} one, a broadening of the coexistence regions was also found with increasing field. This broadening can be explained by the presence of polar nano regions within the C, T, and M{sub C} phase regions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology

The direct phase coexistence method is used for the determination of the three-phase coexistence line of sI methane hydrates. Molecular dynamics (MD) simulations are carried out in the isothermal–isobaric ensemble in order to determine the coexistence temperature (T{sub 3}) at four different pressures, namely, 40, 100, 400, and 600 bar. Methane bubble formation that results in supersaturation of water with methane is generally avoided. The observed stochasticity of the hydrate growth and dissociation processes, which can be misleading in the determination of T{sub 3}, is treated with long simulations in the range of 1000–4000 ns and a relatively large number of independent runs. Statistical averaging of 25 runs per pressure results in T{sub 3} predictions that are found to deviate systematically by approximately 3.5 K from the experimental values. This is in good agreement with the deviation of 3.15 K between the prediction of TIP4P/Ice water force field used and the experimental melting temperature of ice Ih. The current results offer the most consistent and accurate predictions from MD simulation for the determination of T{sub 3} of methane hydrates. Methane solubility values are also calculated at the predicted equilibrium conditions and are found in good agreement with continuum-scale models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Quantum size effects in layered VX{sub 2} (X = S, Se) materials: Manifestation of metal to semimetal or semiconductor transition

Most of the two dimensional (2D) transition metal dichalcogenides (TMDC) are nonmagnetic in pristine form. However, 2D pristine VX{sub 2} (X = S, Se, Te) materials are found to be ferromagnetic. Using spin polarized density functional theory (DFT) calculations, we have studied the electronic, magnetic, and surface properties of this class of materials in both trigonal prismatic H- and octahedral T-phase. Our calculations reveal that they exhibit materially different properties in those two polymorphs. Most importantly, detailed investigation of electronic structure explored the quantum size effect in H-phase of these materials thereby leading to metal to semimetal (H-VS{sub 2}) or semiconductor (H-VSe{sub 2}) transition when downsizing from bilayer to corresponding monolayer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Chromonic liquid crystalline nematic phase exhibited in binary mixture of two liquid crystals

A binary mixture of abietic acid and orthophosphoric acid (H{sub 3}PO{sub 4}) exhibits co-existence of biphasic region of Nematic+Isotropic (N+I), lyotropic Nematic (ND) and Smectic-G (SmG) phases. The mixture exhibits N+I, N and SmG phases at different concentrations and at different temperatures. Mixtures with all concentrations of abietic acid exhibit I→N+I→N→SmG phases sequentially when the specimen is cooled from its isotropic melt. These phases have been characterized by using differential scanning calorimetric, X-ray diffraction, and optical texture studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Computational study of trimer self-assembly and fluid phase behavior

The fluid phase diagram of trimer particles composed of one central attractive bead and two repulsive beads was determined as a function of simple geometric parameters using flat-histogram Monte Carlo methods. A variety of self-assembled structures were obtained including spherical micelle-like clusters, elongated clusters, and densely packed cylinders, depending on both the state conditions and shape of the trimer. Advanced simulation techniques were employed to determine transitions between self-assembled structures and macroscopic phases using thermodynamic and structural definitions. Simple changes in particle geometry yield dramatic changes in phase behavior, ranging from macroscopic fluid phase separation to molecular-scale self-assembly. In special cases, both self-assembled, elongated clusters and bulk fluid phase separation occur simultaneously. Our work suggests that tuning particle shape and interactions can yield superstructures with controlled architecture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Thermodynamic analysis of binary Fe{sub 85}B{sub 15} to quinary Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} alloys for primary crystallizations of α-Fe in nanocrystalline soft magnetic alloys

Fe-based Fe{sub 85}B{sub 15}, Fe{sub 84}B{sub 15}Cu{sub 1}, Fe{sub 82}Si{sub 2}B{sub 15}Cu{sub 1}, Fe{sub 85}Si{sub 2}B{sub 12}Cu{sub 1}, and Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} (NANOMET{sup ®}) alloys were experimental and computational analyzed to clarify the features of NANOMET that exhibits high saturation magnetic flux density (B{sub s}) nearly 1.9 T and low core loss than conventional nanocrystalline soft magnetic alloys. The X-ray diffraction analysis for ribbon specimens produced experimentally by melt spinning from melts revealed that the samples were almost formed into an amorphous single phase. Then, the as-quenched samples were analyzed with differential scanning calorimeter (DSC) experimentally for exothermic enthalpies of the primary and secondary crystallizations (ΔH{sub x1} and ΔH{sub x2}) and their crystallization temperatures (T{sub x1} and T{sub x2}), respectively. The ratio ΔH{sub x1}/ΔH{sub x2} measured by DSC experimentally tended to be extremely high for the Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} alloy, and this tendency was reproduced by the analysis with commercial software, Thermo-Calc, with database for Fe-based alloys, TCFE7 for Gibbs free energy (G) assessments. The calculations exhibit that a volume fraction (V{sub f}) of α-Fe tends to increase from 0.56 for the Fe{sub 85}B{sub 15} to 0.75 for the Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} alloy. The computational analysis of the alloys for G of α-Fe and amorphous phases (G{sub α-Fe} and G{sub amor}) shows that a relationship G{sub α-Fe} ∼ G{sub amor} holds for the Fe{sub 85}Si{sub 2}B{sub 12}Cu{sub 1}, whereas G{sub α-Fe} < G{sub amor} for the Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} alloy at T{sub x1} and that an extremely high V{sub f} = 0.75 was achieved for the Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} alloy by including 2.8 at. % Si and 4.5 at. % P into α-Fe. These computational results indicate that the Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} alloy barely forms amorphous phase, which, in turn, leads to high V{sub f} and resultant high B{sub s}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability

Threshold versions of Schloegl’s model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique value but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. Mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Refining the phase diagram of Pb{sub 1−x}La{sub x}(Zr{sub 0.9}Ti{sub 0.1}){sub 1−x/4}O{sub 3} ceramics by structural, dielectric, and anelastic spectroscopy investigations

We present the results of dielectric and anelastic spectroscopy measurements, together with X-ray diffraction investigations, which allow us to establish more precisely the phase diagram of Pb{sub 1−x}La{sub x}(Zr{sub 0.9}Ti{sub 0.1}){sub 1−x/4}O{sub 3} (PLZT x/90/10) in the compositional range around the AFE/FE phase boundary (0 < x < 0.04). From structural analysis and polarization-electric field measurements, we have found that the ground state of PLZT samples with x < 0.025 is rhombohedral R3c, while samples with x > 0.032 are antiferroelectric with orthorhombic Pbam structure. In-between, for compositions with 0.025 ≤ x ≤ 0.032, a coexistence of the AFE/FE phases is evidenced. The use of complementary dielectric and anelastic techniques allows to follow the phase transitions shifts throughout all the interesting composition range and to construct the temperature-composition phase diagram. The tilt instability line, separating the R3c and R3m low and high temperature phases, has been evidenced. Moreover, the new transition, associated with the onset of disordered tilting preceding the long range order of the R3c phase, previously found in Zr-rich Pb(Zr,Ti)O{sub 3}, is confirmed in rhombohedral PLZT x/90/10 compositions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Local structure of solid Rb at megabar pressures

We have investigated the local and electronic structure of solid rubidium by means of x-ray absorption spectroscopy up to 101.0 GPa, thus doubling the maximum investigated experimental pressure. This study confirms the predicted stability of phase VI and was completed by the combination of two pivotal instrumental solutions. On one side, we made use of nanocrystalline diamond anvils, which, contrary to the more commonly used single crystal diamond anvils, do not generate sharp Bragg peaks (glitches) at specific energies that spoil the weak fine structure oscillations in the x-ray absorption cross section. Second, we exploited the performance of a state-of-the-art x-ray focussing device yielding a beam spot size of 5 × 5 μm{sup 2}, spatially stable over the entire energy scan. An advanced data analysis protocol was implemented to extract the pressure dependence of the structural parameters in phase VI of solid Rb from 51.2 GPa up to the highest pressure. A continuous reduction of the nearest neighbour distances was observed, reaching about 6% over the probed pressure range. We also discuss a phenomenological model based on the Einstein approximation to describe the pressure behaviour of the mean-square relative displacement. Within this simplified scheme, we estimate the Grüneisen parameter for this high pressure Rb phase to be in the 1.3–1.5 interval.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Pressure-induced structural changes in NH{sub 4}Br

We report angle dispersive X-ray diffraction (XRD) measurements and Raman spectroscopy on NH{sub 4}Br up to 70.0 GPa at room temperature. Three thermodynamically stable phases (phases II, IV, and V) are confirmed and a new possible phase (phase VI) of P2{sub 1}/m symmetry is proposed whose structure was established from Rietveld refinement of synchrotron XRD data for the first time. The phase sequence observed in NH{sub 4}Br is in accordance with phase II → IV → V → VI. Phase V transforms into phase VI at about 57.8 GPa with a huge volume reduction of 30%. Still, the intramolecular distances are analyzed to better understand the nature of structures. The H–H interactions become markedly more important as the N–Br distances are compacted, which is probably the reason of the kink of symmetric stretching band (ν{sub 1}) at the transition pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Bandgap engineering of Magnéli phase Ti{sub n}O{sub 2n−1}: Electron-hole self-compensation

An electron-hole self-compensation effect is revealed and confirmed in nitrogen doped Magnéli phase Ti{sub n}O{sub 2n−1} (n = 7, 8, and 9) by using hybrid density functional theory calculations. We found that the self-compensation effect between the free electrons in Magnéli phase Ti{sub n}O{sub 2n−1} (n = 7, 8, and 9) and the holes induced by p-type nitrogen doping could not only prevent the recombination of photo-generated electron-hole pairs, but also lead to an effective bandgap reduction. This novel electron-hole self-compensation effect may provide a new approach for bandgap engineering of Magnéli phase metal suboxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Vibrational properties of epitaxial Bi{sub 4}Te{sub 3} films as studied by Raman spectroscopy

Bi{sub 4}Te{sub 3}, as one of the phases of the binary Bi–Te system, shares many similarities with Bi{sub 2}Te{sub 3}, which is known as a topological insulator and thermoelectric material. We report the micro-Raman spectroscopy study of 50 nm Bi{sub 4}Te{sub 3} films on Si substrates prepared by molecular beam epitaxy. Raman spectra of Bi{sub 4}Te{sub 3} films completely resolve the six predicted Raman-active phonon modes for the first time. Structural features and Raman tensors of Bi{sub 4}Te{sub 3} films are introduced. According to the wavenumbers and assignments of the six eigenpeaks in the Raman spectra of Bi{sub 4}Te{sub 3} films, it is found that the Raman-active phonon oscillations in Bi{sub 4}Te{sub 3} films exhibit the vibrational properties of those in both Bi and Bi{sub 2}Te{sub 3} films.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Chemical phase analysis of seed mediated synthesized anisotropic silver nanoparticles

Noble-metal nanoparticles are of great interest because of its broad applications almost in every stream (i.e. biology, chemistry and engineering) due to their unique size/shape dependant properties. In this paper, chemical phase of seed mediated synthesized anisotropic silver nanoparticle (AgNPs) has been investigated via fourier transform infrared spectroscopy (FTIR) and thermogravimetric analysis (TGA). These nanaoparticles were synthesized by seed-growth method controlled by urea and dextrose results to highly stable 12-20 nm particle size revealed by zeta potential and transmission electron microscopy (TEM)

36 MATERIALS SCIENCE↗