Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “neutron diffraction”

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 883 records · Page 49

Introducing the monoclinic polymorph of the honeycomb magnet Na 2 Co 2 TeO 6

Recent theoretical studies have suggested that the low-energy Hamiltonian of honeycomb cobaltate systems could be dominated by anisotropic Kitaev interactions. Motivated by the theory, a honeycomb layered material Na 2 Co 2 TeO 6 with a hexagonal unit cell has been studied and found to exhibit antiferromagnetic (AFM) ordering at 27 K with two spin reorientation transitions at 15 and 5 K. Here we report a monoclinic polymorph of Na 2 Co 2 TeO 6 , also with honeycomb layered structure but with a single AFM transition at 9.6 K and without spin reorientation transitions at lower temperatures. Here, using neutron diffraction, we identify an in-plane zigzag AFM order in the ground state with the spins canted out of the honeycomb planes and ferromagnetically coupled between them. The zigzag order is suppressed by a magnetic field of 6T. The lower critical temperature and field, positive Curie-Weiss temperature, and out-of-plane canting of spins in the monoclinic Na 2 Co 2 TeO 6 suggest enhanced frustration in this polymorph compared to the hexagonal one.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

In situ neutron scattering study of nanostructured PbTe-PbS bulk thermoelectric material

Nanostructures play an important role in thermoelectric materials. Their thermal stability, such as phase change and evolution at elevated temperatures, is thus of great interest to the thermoelectric community. In this study, in situ neutron diffraction was used to examine the phase evolution of nanostructured bulk PbTe-PbS materials fabricated using hot pressing and pulsed electrical current sintering (PECS). The PbS second phase was observed in all samples in the as-pressed condition. The temperature dependent lattice parameter and phase composition data show an initial formation of PbS precipitates followed by a redissolution during heating. The redissolution process started around 570 600 K, and completed at approximately 780 K. During cooling, the PECS sample followed a reversible curve while the heating/cooling behavior of the hot pressed sample was irreversible.

high temperature↗

Parametric study of residual stress formation in Wire and Arc Additive Manufacturing

Here, a finite element model was created to simulate the Wire Arc Additive Manufacturing (WAAM) thermal and mechanical processes of Inconel 718 on a A36 steel substrate, as well as the effects of process parameters on Residual Stress (RS). The model was verified using temperature data obtained from three thermocouples attached to the upper surface of the build substrate and micro-strain measurements obtained from Neutron Diffraction (ND) measurement. The model was then used to study the effects of changing the torch travel speed and interlayer dwell time. The study found that travel speed has little effect on RS when maintaining the same heat input rate. As well, the interlayer dwell time has a strong effect on RS. Reducing the dwell time causes the stress profiles to become relatively uniform and a high-stress region extends deeper along the build direction. This study provides important insight into mechanical stresses inside large walls made by the WAAM method.

36 MATERIALS SCIENCE↗

On the feasibility of partial slip reversal and de-twinning during the cyclic loading of TWIP steel

We report that a recently modified Elasto-Plastic Self-Consistent (EPSC) model which empirically accounts for both intergranular and intragranular back stresses has been successfully used to simulate the cyclic (tension-compression) loading behaviour of an Fe-24Mn-3Al-2Si-1Ni-0.06C TWinning Induced Plasticity (TWIP) steel between strain limits of ±1%. Lattice strain measurements acquired via in-situ neutron diffraction were used to further validate the modelling results. An improved prediction of the pronounced Bauschinger effect during unloading is achieved when the reversibility of partial slip in the <112> direction is accounted for. In conclusion, this result indicates a potential contribution of the stress-induced separation of partial dislocations to the observed early yielding at the low strain levels employed in this study. It also raises the possibility that de-twinning events could be operative during load reversal.

36 MATERIALS SCIENCE↗

Chemical Control of Magnetism in the Kagome Metal CoSn 1 – x In x : Magnetic Order from Nonmagnetic Substitutions

As a two-dimensional structural motif, the kagome net produces many interesting magnetic and electronic properties. In particular, this lattice produces flat electronic bands with a large density of states. When the chemical potential is positioned within these flat bands, electronic instabilities can result. For the kagome metal CoSn, this alignment is not realized, the flat bands are completely filled, and the compound is a Pauli paramagnet. For this study, we have grown crystals and powders of CoSn 1 – x In x and shown that replacing Sn with In moves the chemical potential into the flat band region, as expected from simple electron counting. This is supported by band structure calculations, heat capacity measurements, and angle-resolved photoemission spectroscopy. The increased density of states results in the emergence of antiferromagnetic order evidenced by magnetic susceptibility, Mössbauer spectroscopy, and neutron diffraction data. The Néel temperature reaches a maximum of 32 K. The emergence of magnetic order when introducing a nonmagnetic element into a nonmagnetic kagome metal is striking. This work provides clear evidence that flat bands arising from electronically frustrated lattices in bulk crystals provide a new and powerful way to realize correlated ground states controlled by crystal chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Magnetic structure of TlFeS{sup 2} and TlFeSe{sup 2} chalcogenides

The crystal and magnetic structures of TlFeS{sup 2} and TlFeSe{sup 2} chalcogenides are studied by neutron diffraction in the temperature range 10–300 K. The investigated compounds feature monoclinic crystal symmetry with the C2/m space group. Antiferromagnetic ordering occurs in TlFeS{sup 2} and TlFeSe{sup 2} at the Néel temperature T{sup N} = 210(5) and 295(5) K, respectively. The temperature dependences of magnetic moments, Fe–Fe bond lengths, and unit-cell volume are established. The coefficients of thermal expansion for the paramagnetic and antiferromagnetic phases are calculated.

36 MATERIALS SCIENCE↗

Interplay of pressure and temperature in modulating the magnetic properties of Cr 2 O 3

The spin-lattice interaction is pivotal in tailoring materials properties and is crucial for developing novel spintronic devices. Here, in the current work, we aim to explore the effects of pressure and temperature on the magnetic properties of Cr 2 O 3 to gain insights into its spin-lattice interaction. Through high-pressure neutron diffraction experiments, we observed an enhancement of the magnetic Bragg intensity with increasing pressure and it becomes more pronounced as the temperature increases. Results from first-principles calculations reveal a strengthening of the easy-axis magnetic anisotropy, doubling from 0 to 20 GPa. The exchange parameters, calculated based on this spin orientation, show an enhancement of the dominant magnetic interactions and an increase of magnetic ordering temperature when pressure increases. These findings suggest that the contributions from these two mechanisms are responsible for the observed increase in magnetic Bragg intensity.

Cr2O3↗

Structure-property correlation in stabilizing axial magnetic anisotropy in octahedral Co(II) complexes

Stabilizing an easy axis of magnetization in an octahedral Co(II) complex is an extremely challenging task, which is evident from reports that more than 90% possess easy-plane anisotropy. Here, we report a six-coordinate complex, [Co(L 1 ) 4 (Cl) 2 ] (1, L 1 = thiourea [H 2 N-CS-NH 2 ]), that exhibits a D value of -63(10) cm -1 . The presence of an easy axis of magnetization associated with 1 is experimentally proven by detailed magnetic studies and polarized neutron diffraction studies, and the experimental observations are well corroborated by theoretical calculations. From the combined experimental and theoretical investigations (on 1 and many model systems), we unveil the parameters that control stabilization of negative D in a thermodynamically favorable and air-stable Co(II) ion in the common distorted octahedral geometry. This study paves the way for overcoming the current impediments to alleviate the easy axis of magnetization using rational ligand choice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Low temperature magnetic properties of magnesium substituted YbMnO{sub 3}

Structural and magnetic properties of polycrystalline Yb{sub 1−x}Mg{sub x}MnO{sub 3} (x = 0, 0.05 and 0.10) hexagonal compounds prepared by solid state method, have been studied. The structural analyses of the samples were carried out by Rietveld analysis of neutron diffraction data. With increasing Mg content, we find that the lattice parameter a decreases and c increases whereas the overall Mn-O bond length decreases. Magnetization measured as a function of magnetic field at 2.5 K exhibits hysteresis, which is attributed to ferromagnetic like ordering of Yb{sup 3+} sublattice. Temperature dependence of ac magnetic susceptibility, χ{sub ac}(T), shows no signature of spin-glass behavior. χ”(T) exhibits a sudden increase at low temperatures which is due to ordering of Yb{sup 3+} sublattice.

36 MATERIALS SCIENCE↗

Detecting low concentrations of plutonium hydride with magnetization measurements

We report the formation of plutonium hydride in 2 at. % Ga-stabilized δ-Pu, with 1 at. % H charging. We show that magnetization measurements are a sensitive, quantitative measure of ferromagnetic plutonium hydride against the nonmagnetic background of plutonium. It was previously shown that at low hydrogen concentrations, hydrogen forms super-abundant vacancy complexes with plutonium, resulting in a bulk lattice contraction. Here, we use magnetization, X-ray, and neutron diffraction measurements to show that in addition to forming vacancy complexes, at least 30% of the H atoms bond with Pu to precipitate PuH{sub x} on the surface of the sample with x ∼ 1.9. We observe magnetic hysteresis loops below 40 K with magnetic remanence, consistent with ferromagnetic PuH{sub 1.9}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Dependence of twinned volume fraction on loading mode and Schmid factor in randomly textured magnesium

Here, the twinning activity in random textured cast magnesium during room temperature tension and compression tests was monitored by neutron diffraction (ND). Variation of integrated intensities of selected diffraction peaks, characterizing the twinned volume in particularly oriented grains was compared with calculated Schmid factors for extension twinning of these grains. It is shown that in tension there is a direct proportion between the twinned volume and the maximum value of the Schmid factor for a given grain orientation. In contrast, in compression this relation is not valid. The twinned volume in this case is influenced by both deviation of the grain from the ideal orientation and its rotation around the c-axis. The experimental results are in good agreement with those obtained from elasto-plastic self-consistent (EPSC) modeling.

36 MATERIALS SCIENCE↗

Magnetovolume effects and effect of pressure on the temperature dependence of sublattice magnetization in Ho(Co{sub 0.9}Ga{sub 0.1}){sub 2} compounds

The temperature dependence of the magnetic moments of cobalt and holmium ions in the temperature range of 5–300 K at pressures of P = 0 and 5 kbar was determined based on neutron diffraction data on Ho(Co{sub 0.9}Ga{sub 0.1}){sub 2} intermetallide. The temperature dependence of the lattice parameter was established, and the spontaneous bulk magnetostriction was determined. These quantities were calculated using the exchange striction model of a ferrimagnet, and good agreement with the experiment was obtained. The parameters of the exchange interaction between pairs of atoms of this compound and the magnetoelastic coupling constant were estimated. An original interpretation of the nature of the first-order magnetic phase transition in HoCo{sub 2} is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Transient Phase-Driven Cyclic Deformation in Additively Manufactured 15-5 PH Steel

The present work extends the examination of selective laser melting (SLM)-fabricated 15-5 PH steel with the 8%-transient-austenite-phase towards fully-reversed strain-controlled low-cycle fatigue (LCF) test. The cyclic-deformation response and microstructural evolution were investigated via in-situ neutron-diffraction measurements. The transient-austenite-phase rapidly transformed into the martensite phase in the initial cyclic-hardening stage, followed by an almost complete martensitic transformation in the cyclic-softening and steady stage. The compressive stress was much greater than the tensile stress at the same strain amplitude. The enhanced martensitic transformation associated with lower dislocation densities under compression predominantly governed such a striking tension-compression asymmetry in the SLM-built 15-5 PH.

15-5 PH stainless steel↗

Isotopic dependence of the frequency of optical vibrations in molybdenum monohydride

We show that it is currently known that three hydrides – PdH x , MoH x , and TiH x – exhibit an inverse isotope effect in superconductivity. Namely, the phase with a heavier hydrogen isotope, deuterium, has a higher critical temperature. Hydrides and deuterides of palladium have intensively been studied both experimentally and theoretically, but the origin of the isotope effect has not been established with certainty. The commonly accepted explanation is that the effect is likely to be due to the strong anharmonicity of the optical hydrogen vibrations, which was considered to be responsible for the large deviation of the ratio of the fundamental optical frequencies ω H /ω D = 1.51 from the harmonic value $\sqrt{2}$ ≈ 1.41. In the present paper, powder samples of MoH 1.1(1) and MoD 1.07(3) were synthesized under a hydrogen / deuterium pressure of several gigapascals and studied by inelastic neutron scattering (INS) at ambient pressure and T = 10 K. The INS study demonstrated that optical vibrations of H atoms in MoH 1.1 and D atoms in MoD 1.07 are harmonic and the ratio of fundamental optical frequencies ω H /ω D = 1.44 is close to the harmonic value $\sqrt{2}$ ≈ 1.41. This shows that anharmonicity is not a necessary condition for the presence of the inverse isotope effect. The MoD 1.07 sample was additionally studied by neutron diffraction (ND) at ambient pressure and T = 100 K. In agreement with previous ND results for MoH 1.2 , the ND study of MoD 1.07 showed that deuterium atoms occupied almost all octahedral interstitial sites in its hexagonal close-packed metal lattice and formed a NiAs-type crystal structure with the composition close to MoD. The overstoichiometric composition MoD 1.07 of the deuteride is likely to result from a small fraction D/Mo ~ 0.07 of deuterium atoms partially occupying the tetrahedral interstices.

36 MATERIALS SCIENCE↗

Insights into the structure of mixed CO 2 /CH 4 in gas hydrates

The exchange of carbon dioxide for methane in natural gas hydrates is an attractive approach to harvesting CH 4 for energy production while simultaneously sequestering CO 2 . In addition to the energy and environmental implications, the solid solution of clathrate hydrate (CH 4 ) 1-x (CO 2 ) x ·5.75H 2 O provides a model system to study how the distinct bonding and shapes of CH 4 and CO 2 influence the structure and properties of the compound. In this paper, high-resolution neutron diffraction was used to examine mixed CO 2 /CH 4 gas hydrates. CO 2 -rich hydrates had smaller lattice parameters, which were attributed to the higher affinity of the CO 2 molecule interacting with H 2 O molecules that form the surrounding cages, and resulted in a reduction in the unit-cell volume. Experimental nuclear scattering densities illustrate how the cage occupants and energy landscape change with composition. Finally, these results provide important insights on the impact and mechanisms for the structure of mixed CH 4 /CO 2 gas hydrate.

54 ENVIRONMENTAL SCIENCES↗

Magnetization-steps in Y₂CoMnO₆ double perovskite: The role of antisite disorder

Antisite disorder is observed to have significant impact on the magnetic properties of the double perovskite Y²CoMnO₆ which has been recently identified as a multiferroic. A paramagnetic-ferromagnetic phase transition occurs in this material at T c ≈ 75 K. At 2 K, it displays a strong ferromagnetic hysteresis with a significant coercive field of H c ≈ 15 kOe. Sharp steps are observed in the hysteresis curves recorded below 8 K. In the temperature range 2 K ≤ T ≤ 5 K, the hysteresis loops are anomalous as the virgin curve lies outside the main loop. The field-cooling conditions as well as the rate of field-sweep are found to influence the steps. Quantitative analysis of the neutron diffraction data shows that at room temperature, Y₂CoMnO₆ consists of 62% of monoclinic P2₁/n with nearly 70% antisite disorder and 38% Pnma. The bond valence sums indicate the presence of other valence states for Co and Mn which arise from disorder. We explain the origin of steps by using a model for pinning of magnetization at the antiphase boundaries created by antisite disorder. The steps in magnetization closely resemble the martensitic transformations found in intermetallics and display first-order characteristics as revealed in the Arrott's plots.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Structural analyses of amorphous calcium carbonate before and after removing strontium ions from an aqueous solution

Amorphous calcium carbonate (ACC) is a precursor of crystalline calcium carbonate; hence, its structural information at the atomic level is very important for controlling the morphology of crystalline calcium carbonate. In this study, we attempted to elucidate the process of Sr extraction from aqueous solution by using ACC for the purpose of removal of radioactive Sr from the contaminated water leaked after the Fukushima Daiichi nuclear accident. Here, the pair distribution functions, g(r) obtained by X-ray and neutron diffraction (ND) measurements show that ACC has a structure partially similar to that of monohydrocalcite, suggesting that ACC is transferred to the crystalline calcium carbonate starting from its crystal nucleus. Rietveld analysis of the ND data showed that the ACC that removed Sr was crystallized to calcite. However, the Sr–O coordination analyzed using extended X-ray absorption fine structure (EXAFS) implies that the local environment of O around Sr is similar to that in crystalline calcium carbonate aragonite.

36 MATERIALS SCIENCE↗