Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Inelasticity”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

High-pressure synthesis and neutron scattering study of tantalum hydride TaH 1.23(5) and a tantalum polymorph with A15-type structure

A unique type of tantalum hydride was synthesized by exposing tantalum dihydride to the high hydrogen pressure of 9 GPa and a temperature of using toroid-type high-pressure chambers. The samples of this hydride were cooled down to 100 K, recovered to ambient pressure, and studied in a metastable state by hot extraction, powder x-ray and neutron diffraction, and inelastic neutron scattering. X-ray diffraction demonstrated that this hydride had an A15-type crystal structure of metal lattice (space group , Ta atoms at the 2a and 6c Wyckoff positions) and a lattice parameter of a = 5.150(5) Å at T = 85 K. The hydrogen content determined by hot extraction was H/Ta - 1.23(5). Hydrogen desorption during heating the sample in vacuum proceeded in two steps—first, Δ⁢H⁡/Ta=0.2 was desorbed at around -70 °⁢C, and then the rest of the hydrogen was desorbed between 100 ⁢°C and 390 ⁢°⁢C. The A⁢15-type metal lattice was preserved upon hydrogen removal, leaving a unique polymorph of tantalum. Neutron diffraction of A⁢15-TaH 1.23⁢(5) demonstrated that hydrogen atoms occupy the 24⁢k and 16⁢i Wyckoff sites in the crystal structure, and annealing at 250 K resulted in a decrease of the 24⁢k and an increase of the 16⁢i site occupancies. Inelastic neutron scattering revealed four vibrational modes in the fundamental band of A⁢15-TaH 1.23⁢(5) at 72, 135, 145, and 166 meV, the first three and the last one of which were tentatively assigned to the vibrations of H atoms at the 24⁢k and 16⁢i sites, respectively. No superconductivity was found in A⁢15-TaH 1.1 and hydrogen-free A15-Ta at temperatures down to 1.5 K.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Soft phonon and the central peak at the cubic-to-tetragonal phase transition in SrTiO 3

The continuous displacive phase transition in SrTiO 3 near 𝑇 𝑐 ≈105 K features a central elastic peak in neutron-scattering investigations at temperatures above 𝑇 𝑐 , i.e., before the corresponding soft phonon mode is overdamped upon cooling. The origin of this central peak is still not understood. Here, in this work, we report an inelastic x-ray scattering investigation of the cubic-to-tetragonal phase transition in SrTiO 3 . We compare quantitatively measurements of the soft phonon mode on two differently grown samples and discuss the findings regarding results from thermodynamic and transport probes such as specific heat and thermal conductivity. Furthermore, we use inelastic x-ray scattering to perform elastic scans with both high momentum and milli-electronvolt energy-resolution and, thus, are able to separate elastic intensities of the central peak from low-energy quasielastic phonon scattering. Our results indicate that the evolution of the soft mode is similar in both samples though the intensities of the central peak differ by a factor of four. Measurements revealing anisotropic correlation lengths on cooling towards 𝑇 𝑐 , indicate that local properties of the crystals to which collective lattice excitations are insensitive are likely at the origin of the central elastic line in SrTiO 3 .

anharmonic lattice dynamics↗
DOE OSTI2015

Quasi-two-dimensional spin and phonon excitations in La 1.965 Ba 0.035 CuO 4

Here, we present time-of-fight inelastic neutron scattering measurements of La 1.965 Ba 0.035 CuO 4 (LBCO), a lightly doped member of the high temperature superconducting La-based cuprate family. By using time-of-flight neutron instrumentation coupled with single crystal sample rotation we obtain a four-dimensional data set (three Q and one energy) that is both comprehensive and spans a large region of reciprocal space. Our measurements identify rich structure in the energy dependence of the highly dispersive spin excitations, which are centered at equivalent (1/2, 1/2, L) wave-vectors. These structures correlate strongly with several crossings of the spin excitations with the lightly dispersive phonons found in this system. These eects are signicant and account for on the order of 25% of the total inelastic scattering for energies between ≈5 and 40meV at low |Q|. Interestingly, this scattering also presents little or no L-dependence. As the phonons and dispersive spin excitations centred at equivalent (1/2, 1/2, L) wave-vectors are common to all members of La-based 214 copper oxides, we conclude such strong quasi-two dimensional scattering enhancements are likely to occur in all such 214 families of materials, including those concentrations corresponding to superconducting ground states. Such a phenomenon appears to be a fundamental characteristic of these materials and is potentially related to superconducting pairing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Magnetic structure and crystal-field states of the pyrochlore antiferromagnet Nd 2 Zr 2 O 7

In this paper, we present synchrotron x-ray diffraction, neutron powder diffraction, and time-of-flight inelastic neutron scattering measurements on the rare earth pyrochlore oxide Nd 2 Zr 2 O 7 to study the ordered state magnetic structure and cystal-field states. The structural characterization by high-resolution synchrotron x-ray diffraction confirms that the pyrochlore structure has no detectable O vacancies or Nd/Zr site mixing. The neutron diffraction reveals long-range all-in/all-out antiferromagnetic order below T N ≈0.4 K with propagation vector k = (0 0 0) and an ordered moment of 1.26(2) μ B /Nd at 0.1 K. The ordered moment is much smaller than the estimated moment of 2.65μ B /Nd for the local <111> Ising ground state of Nd 3+ (J=9/2) suggesting that the ordering is partially suppressed by quantum fluctuations. The inelastic neutron scattering experiment further confirms the Ising anisotropic ground state of Nd 3+ and also reveals its dipolar-octupolar character which possibly induces the quantum fluctuation. Lastly, the crystal-field level scheme and ground state wave function have been determined.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Structural transition and orbital glass physics in near-itinerant CoV 2 O 4

In this study, the ferrimagnetic spinel CoV 2 O 4 has been a topic of intense recent interest, both as a frustrated insulator with unquenched orbital degeneracy and as a near-itinerant magnet which can be driven metallic with moderate applied pressure. Here, we report on our recent neutron di raction and inelastic scattering measurements on powders with minimal cation site disorder. Our main new result is the identification of a weak (Δa/a ~ 10 –4 ), first order structural phase transition at T* = 90 K, the same temperature where spin canting was seen in recent single crystal measurements. This transition is characterized by a short-range distortion of oxygen octahedral positions, and inelastic data further establish a weak 1.25meV spin gap at low temperature. Together, these findings provide strong support for the local orbital picture and the existence of an orbital glass state at temperatures below T*.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Highly anisotropic exchange interactions of j eff = 1 2 iridium moments on the fcc lattice in La 2 B IrO 6 ( B = Mg , Zn )

Here we have performed inelastic neutron scattering (INS) experiments to investigate the magnetic excitations in the weakly distorted face-centered-cubic (fcc) iridate double perovskites La$_2$ZnIrO$_6$ and La$_2$MgIrO$_6$, which are characterized by A-type antiferromagnetic ground states. The powder inelastic neutron scattering data on these geometrically frustrated $j_{\rm eff}=1/2$ Mott insulators provide clear evidence for gapped spin wave excitations with very weak dispersion. The INS results and thermodynamic data on these materials can be reproduced by conventional Heisenberg-Ising models with significant uniaxial Ising anisotropy and sizeable second-neighbor ferromagnetic interactions. Such a uniaxial Ising exchange interaction is symmetry-forbidden on the ideal fcc lattice, so that it can only arise from the weak crystal distortions away from the ideal fcc limit. This may suggest that even weak distortions in $j_{\rm eff}=1/2$ Mott insulators might lead to strong exchange anisotropies. More tantalizingly, however, we find an alternative viable explanation of the INS results in terms of spin models with a dominant Kitaev interaction. In contrast to the uniaxial Ising exchange, the highly-directional Kitaev interaction is a type of exchange anisotropy which is symmetry-allowed even on the ideal fcc lattice. The Kitaev model has a magnon gap induced by quantum order-by-disorder, while weak anisotropies of the Kitaev couplings generated by the symmetry-lowering due to lattice distortions can pin the order and enhance the magnon gap. In conclusion, our findings highlight how even conventional magnetic orders in heavy transition metal oxides may be driven by highly-directional exchange interactions rooted in strong spin-orbit coupling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Phonon anharmonicity and negative thermal expansion in SnSe

In this paper, the anharmonic phonon properties of SnSe in the Pnma phase were investigated with a combination of experiments and first-principles simulations. Using inelastic neutron scattering (INS) and nuclear resonant inelastic X-ray scattering (NRIXS), we have measured the phonon dispersions and density of states (DOS) and their temperature dependence, which revealed a strong, inhomogeneous shift and broadening of the spectrum on warming. First-principles simulations were performed to rationalize these measurements, and to explain the previously reported anisotropic thermal expansion, in particular the negative thermal expansion within the Sn-Se bilayers. Including the anisotropic strain dependence of the phonon free energy, in addition to the electronic ground state energy, is essential to reproduce the negative thermal expansion. From the phonon DOS obtained with INS and additional calorimetry measurements, we quantify the harmonic, dilational, and anharmonic components of the phonon entropy, heat capacity, and free energy. Finally, the origin of the anharmonic phonon thermodynamics is linked to the electronic structure.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Lattice dynamics and the nature of structural transitions in organolead halide perovskites

Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remarkable optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic x-ray scattering to study low-energy lattice excitations in single crystals of methylammonium lead iodide and bromide perovskites. Our findings confirm the displacive nature of the cubic-to-tetragonal phase transition, which is further shown, using neutron and x-ray diffraction, to be close to a tricritical point. Lastly, we detect quasistatic symmetry-breaking nanodomains persisting well into the high-temperature cubic phase, possibly stabilized by local defects. These findings reveal key structural properties of these materials, and also bear important implications for carrier dynamics across an extended temperature range relevant for photovoltaic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Strong anisotropy within a Heisenberg model in the J eff = 1 2 insulating state of Sr 2 Ir 0.8 Ru 0.2 O 4

The dispersive magnetic excitations in Sr 2 IrO 4 have previously been well described within an isospin-1/2 Heisenberg model on a square lattice that revealed parallels with La 2 CuO 4 . In this paper, we investigate the inelastic spectra of Sr 2 Ir 0.8 Ru 0.2 O 4 with resonant inelastic x-ray scattering (RIXS) at the Ir L 3 edge. The results are well described using linear spin-wave theory within a similar Heisenberg model applicable to Sr 2 IrO 4 ; however, the disorder induced by the substitution of 20% Ir 4+ ions for Ru 4+ removes longer range exchange interactions. A large spin gap (40 meV) is measured indicating strong anisotropy from spin-orbit coupling that is manifest due to the altered magnetic structure in Sr 2 Ir 0.8 Ru 0.2 O 4 with c-axis aligned moments compared to the basal plane moments in the parent. Finally, collectively the results indicate the robustness of a Heisenberg model description even when the magnetic structure is altered and the J eff = 1/2 moments are diluted.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Hybrid excitations due to crystal field, spin-orbit coupling, and spin waves in LiFePO 4

Here, we report on the spin waves and crystal field excitations in single crystal LiFePO 4 by inelastic neutron scattering over a wide range of temperatures, below and above the antiferromagnetic transition of this system. In particular, we find extra excitations below T N = 50 K that are nearly dispersionless and are most intense around magnetic zone centers. Furthermore, we show that these excitations correspond to transitions between thermally occupied excited states of Fe 2 + due to splitting of the S = 2 levels that arise from the crystal field and spin-orbit interactions. These excitations are further amplified by the highly distorted nature of the oxygen octahedron surrounding the iron atoms. Above T N , magnetic fluctuations are observed up to at least 720 K, with an additional inelastic excitation around 4 meV, which we attribute to single-ion effects, as its intensity weakens slightly at 720 K compared to 100 K, which is consistent with the calculated cross sections using a single-ion model. This theoretical analysis, using the MF-RPA model, provides both detailed spectra of the Fe d shell and estimates of the average ordered magnetic moment and T N . By applying the MF-RPA model to a number of existing spin-wave results from other Li M PO 4 ( M = Mn , Co, and Ni), we are able to obtain reasonable predictions for the moment sizes and transition temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Hidden order signatures in the antiferromagnetic phase of U ( Ru 1 - x Fe x ) 2 Si 2

We present a comprehensive set of elastic and inelastic neutron scattering measurements on a range of Fe-doped samples of U(Ru 1–x Fe x ) 2 Si 2 with 0.01 ≤ x ≤ 0.15. All of the samples measured exhibit long-range antiferromagnetic order, with the size of the magnetic moment quickly increasing to 0.51μB at 2.5% doping and continuing to increase monotonically with doping, reaching 0.69μB at 15% doping. Time-of-flight and inelastic triple-axis measurements show the existence of excitations at (1 0 0) and (1.4 0 0) in all samples, which are also observed in the parent compound. While the excitations in the 1% doping are quantitatively identical to the parent material, the gap and width of the excitations change rapidly at 2.5% Fe doping and above. The 1% doped sample shows evidence for a separation in temperature between the hidden order and antiferromagnetic transitions, suggesting that the antiferromagnetic state emerges at very low Fe dopings. Finally, the combined neutron scattering data suggest not only discontinuous changes in the magnetic moment and excitations between the hidden order and antiferromagnetic phases, but that these changes continue to evolve up to at least x = 0.15.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Competing spin density wave, collinear, and helical magnetism in Fe 1 + x Te

The Fe 1+x Te phase diagram consists of two distinct magnetic structures with collinear order present at low interstitial iron concentrations and a helical phase at large values of x with these phases separated by a Lifshitz point. In this paper, we use unpolarized single-crystal diffraction to confirm the helical phase for large interstitial iron concentrations and polarized single-crystal diffraction to demonstrate the collinear order for the iron-deficient side of the Fe 1+x Te phase diagram. Polarized neutron inelastic scattering shows that the fluctuations associated with this collinear order are predominately transverse at low-energy transfers, consistent with a localized magnetic moment picture. We then apply neutron inelastic scattering and polarization analysis to investigate the dynamics and structure near the boundary between collinear and helical orders in the Fe 1+x Te phase diagram. We first show that the phase separating collinear and helical orders is characterized by a spin density wave with a single propagation wave vector of (~0.45, 0, 0.5). We do not observe harmonics or the presence of a charge density wave. The magnetic fluctuations associated with this wave vector are different from the collinear phase, being strongly longitudinal in nature and correlated anisotropically in the (H,K) plane. The excitations preserve the C 4 symmetry of the lattice but display different widths in momentum along the two tetragonal directions at low-energy transfers. Finally, while the low-energy excitations and minimal magnetic phase diagram can be understood in terms of localized interactions, we suggest that the presence of the density wave phase implies the importance of electronic and orbital properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Single-ion properties of the S eff = 1 2 XY antiferromagnetic pyrochlores Na A ' Co 2 F 7 ( A ' = Ca 2 + , Sr 2 + )

The antiferromagnetic pyrochlore material NaCaCo 2 F 7 is a thermal spin liquid over a broad temperature range (≈140 K down to T F =2.4 K), in which magnetic correlations between Co 2+ dipole moments explore a continuous manifold of antiferromagnetic XY states. The thermal spin liquid is interrupted by spin freezing at a temperature that is ~2% of the mean-field interaction strength, leading to short-range static XY clusters with distinctive relaxation dynamics. Here we report the low-energy inelastic neutron scattering response from the related compound NaSrCo 2 F 7 , confirming that it hosts the same static and dynamic spin correlations as NaCaCo 2 F 7 . We then present the single-ion levels of Co 2+ in these materials as measured by inelastic neutron scattering. An intermediate spin-orbit coupling model applied to an ensemble of trigonally distorted octahedral crystal fields accounts for the observed transitions. The single-ion ground state of Co 2+ is a Kramers doublet with a strongly XY-like g tensor ( gxy/gz ~3). The local disorder inherent from the mixed pyrochlore A sites (Na + /Ca 2+ and Na + /Sr 2+ ) is evident in these measurements as exaggerated broadening of some of the levels. A simple model that reproduces the salient features of the single-ion spectrum produces approximately 8.4% and 4.1% variation in the z and xy components of the g tensor, respectively. In conclusion, this study confirms that an S eff = 1/2 model with XY antiferromagnetic exchange and weak exchange disorder serves as a basic starting point in understanding the low-temperature magnetic behavior of these strongly frustrated magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Magnetic ground states and magnetodielectric effect in R Cr ( BO 3 ) 2 ( R = Y and Ho)

Here, the layered perovskites RCr(BO 3 ) 2 (R = Y and Ho) with magnetic triangular lattices were studied by performing ac/dc susceptibility, specific heat, elastic and inelastic neutron scattering, and dielectric constant measurements. The results show (i) both samples' Cr 3+ spins order in a canted antiferromagnetic structure with T N around 8–9 K, while the Ho 3+ ions do not order down to T =1.5 K in HoCr(BO 3 ) 2 ; (ii) when a critical magnetic field HC around 2-3 T is applied below T N , the Cr 3+ spins in the Y compound and both the Cr 3+ and Ho 3+ spins in the Ho compound order in a ferromagnetic state; (iii) both samples exhibit dielectric constant anomalies around the transition temperature and critical field, but the Ho compound displays a much stronger magnetodielectric response. We speculate that this is due to the magnetostriction, which depends on both the Cr 3+ and the Ho 3+ ions' ordering in the Ho compound. Moreover, by using linear spin-wave theory to simulate the inelastic neutron scattering data, we estimated the Y compound's intralayer and interlayer exchange strengths as ferromagnetic J 1 = –0.12 meV and antiferromagnetic J 2 = 0.014 meV, respectively. The competition between different kinds of superexchange interactions results in the ferromagnetic intralayer interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Suppression of the antiferromagnetic order when approaching the superconducting state in a phase-separated crystal of K x Fe 2 - y Se 2

Here, we combined elastic and inelastic neutron scattering techniques, magnetic susceptibility, and resistivity measurements to study single-crystal samples of K x Fe 2-y Se 2 , which contain the superconducting phase that has a transition temperature of ~31 K. In the inelastic neutron scattering measurements, we also observe both the spin-wave excitations resulting from the block antiferromagnetic ordered phase and the resonance that is associated with the superconductivity in the superconducting phase, demonstrating the coexistence of these two orders. From the temperature dependence of the intensity of the magnetic Bragg peaks, we find that well before entering the superconducting state, the development of the magnetic order is interrupted, at ~42 K. We consider this result to be evidence for the physical separation of the antiferromagnetic and superconducting phases; the suppression is possibly due to the proximity effect of the superconducting fluctuations on the antiferromagnetic order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Magnetoelastically induced vibronic bound state in the spin-ice pyrochlore Ho 2 Ti 2 O 7

The single-ion physics of Ho 2 Ti 2 O 7 is well understood to produce strong Ising anisotropy, which is an essential ingredient to its low-temperature spin-ice state. We present inelastic neutron scattering measurements on Ho 2 Ti 2 O 7 that reveal a clear inconsistency with its established single-ion Hamiltonian. Specifically, we show that a crystal-field doublet near 60 meV is split by approximately 3 meV. Furthermore, this crystal-field splitting is not isolated to Ho 2 Ti 2 O 7 but can also be found in its chemical pressure analogs Ho 2 Ge 2 O 7 and Ho 2 Sn 2 O 7 . We demonstrate that the origin of this effect is a vibronic bound state, resulting from the entanglement of a phonon and crystal-field excitation. In conclusion, we derive the microscopic Hamiltonian that describes the magnetoelastic coupling and provides a quantitative description of the inelastic neutron spectra.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Spin triplet ground-state in the copper hexamer compounds A 2 C u 3 O ( S O 4 ) 3 ( A = Na , K )

The compounds ${A}_{2}\mathrm{C}{\mathrm{u}}_{3}\mathrm{O}{(\mathrm{S}{\mathrm{O}}_{4})}_{3}(A=\mathrm{Na},\mathrm{K})$ are characterized by copper hexamers which are weakly coupled along the $b$ axis to realize one-dimensional antiferromagnetic chains below ${T}_{\mathrm{N}}{\approx}3\mathrm{K}$, whereas the interchain interactions along the $a$ and $c$ axes are negligible. Here we investigated the energy-level splittings of the copper hexamers by inelastic neutron scattering below and above ${T}_{\mathrm{N}}$. The eight lowest-lying hexamer states could be unambiguously assigned and parametrized in terms of a Heisenberg exchange Hamiltonian, providing direct experimental evidence for an $S=1$ triplet ground-state associated with the copper hexamers. Therefore, the compounds ${A}_{2}\mathrm{C}{\mathrm{u}}_{3}\mathrm{O}{(\mathrm{S}{\mathrm{O}}_{4})}_{3}$ serve as cluster-based spin-1 antiferromagnets to support Haldane's conjecture that a gap appears in the excitation spectrum below ${T}_{\mathrm{N}}$, which was verified by inelastic neutron scattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Origin of magnetic excitation gap in double perovskite Sr 2 FeOsO 6

Sr 2 FeOsO 6 is an insulating double perovskite compound which undergoes antiferromagnetic transitions at 140 ( T N1 ) and 67 K ( T N2 ). To study the underlying electronic and magnetic interactions giving rise to this behavior we have performed inelastic neutron scattering (INS) and resonant inelastic x-ray scattering (RIXS) experiments on polycrystalline samples of Sr 2 FeOsO 6 . The INS data reveal that the spectrum of spin excitations remains ungapped below T N1 , however below T N2 a gap of 6.8 meV develops. The RIXS data reveals splitting of the T 2g multiplet consistent with that seen in other 5d 3 osmium based double perovskites. Altogether these results suggest that spin-orbit coupling is important for ground state selection in 3d–5d 3 double perovskite materials.

36 MATERIALS SCIENCE↗