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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Structural studies of magnesium nitride fluorides by powder neutron diffraction

Samples of ternary nitride fluorides, Mg{sub 3}NF{sub 3} and Mg{sub 2}NF have been prepared by solid state reaction of Mg{sub 3}N{sub 2} and MgF{sub 2} at 1323-1423 K and investigated by powder X-ray and powder neutron diffraction techniques. Mg{sub 3}NF{sub 3} is cubic (space group: Pm3m) and has a structure related to rock-salt MgO, but with one cation site vacant. Mg{sub 2}NF is tetragonal (space group: I4{sub 1}/amd) and has an anti-LiFeO{sub 2} related structure. Both compounds are essentially ionic and form structures in which nitride and fluoride anions are crystallographically ordered. The nitride fluorides show temperature independent paramagnetic behaviour between 5 and 300 K. - Graphical abstract: Definitive structures of the ternary magnesium nitride fluorides Mg{sub 3}NF{sub 3} and the lower temperature polymorph of Mg{sub 2}NF have been determined from powder neutron diffraction data. The nitride halides are essentially ionic and exhibit weak temperature independent paramagnetic behaviour. Highlights: Black-Right-Pointing-Pointer Definitive structures of Mg{sub 3}NF{sub 3} and Mg{sub 2}NF were determined by neutron diffraction. Black-Right-Pointing-Pointer Nitride and fluoride anions are crystallographically ordered in both structures. Black-Right-Pointing-Pointer Both compounds exhibit weak, temperature independent paramagnetic behaviour. Black-Right-Pointing-Pointer The compounds are essentially ionic with ionicity increasing with F{sup -} content.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Coincident structural and magnetic order in BaFe 2 ( As 1 - x P x ) 2 revealed by high-resolution neutron diffraction

We present neutron dffraction analysis of BaFe 2 (As 1-x P x ) 2 over a wide temperature (10 to 300 K) and compositional (0.11 < x < 0.79) range, including the normal state, the magnetically ordered state, and the superconducting state. The paramagnetic to spin-density wave and orthorhombic to tetragonal transitions are first order and coincident within the sensitivity of our measurements (~ 0:5 K). Extrapolation of the orthorhombic order parameter down to zero suggests that structural quantum criticality cannot exist at compositions higher than x = 0.28, which is much lower than values determined using other methods, but in good agreement with our observations of the actual phase stability range. Lastly, the onset of spin-density wave order shows a stronger structural anomaly than the charge-doped system in the form of an enhancement of the c/a ratio below the transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Neutron diffraction study of monoclinic brannerite-type CoV{sub 2}O{sub 6}

A variable-temperature powder neutron diffraction study of the monoclinic brannerite-type CoV{sub 2}O{sub 6} (space group C2/m, a=9.2531(2), b=3.5040(1), c=6.6201(1) A and {beta}=111.617(1) Degree-Sign at 300 K) is reported. No structural transition is observed down to 4 K, but a magnetostriction accompanying antiferromagnetic order at T{sub N}=15 K is discovered. Antiferromagnetic order observed below T{sub N} has an a Multiplication-Sign b Multiplication-Sign 2c supercell in which Co{sup 2+} moments of magnitude 4.77(4) {mu}{sub B} at 4 K lie in the ac plane and are ferromagnetically coupled within chains of edge-sharing CoO{sub 6} octahedra parallel to b. Ferromagnetic chains are coupled antiferromagnetically to neighbouring chains in the a and c directions, and a model for the interchain order in the reported 1/3 magnetization plateau region is proposed. - Graphical abstract: Antiferromagnetic order of Co{sup 2+} moments in monoclinic brannerite type CoV2O6 results in a magnetostriction at the 15 K Neel transition. An alternative coupling between ferromagnetic chains is proposed to account for a 1/3 magnetization plateau in this material. Highlights: Black-Right-Pointing-Pointer Variable-temperature powder neutron diffraction study of the monoclinic brannerite-type CoV{sub 2}O{sub 6} is reported. Black-Right-Pointing-Pointer Magnetostriction accompanying antiferromagnetic order at T{sub N}=15 K in monoclinic CoV{sub 2}O{sub 6} is discovered. Black-Right-Pointing-Pointer Antiferromagnetic order in a Multiplication-Sign b Multiplication-Sign 2c supercell of CoV{sub 2}O{sub 6} is determined. Black-Right-Pointing-Pointer Model for spin order in the reported 1/3 magnetization plateau of CoV{sub 2}O{sub 6} is proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

On the Size Effect for Neutron Diffraction by Two-Phase Structures and Applicability of Composite Standards in Analysis of Residual Austenite in Steels

The possibility of using neutron diffraction in quantitative analysis of residual austenite in steels is investigated. According to the obtained results, some properties of neutron diffraction by two-phase structures remain size-independent, which makes it possible to use large composite standards. It is shown that this approach ensures admissible accuracy without using a priori coefficients.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

X-ray and neutron diffraction patterns of the AlCrTiV high-entropy alloy and quaternary Heusler structures

The quaternary alloy AlCrTiV has been proposed as both a lightweight high-entropy alloy and also a functional spin filter material based on the Heusler structure. Experimental investigations to-date, based on X-ray diffraction, offer conflicting interpretations of the structure. Here we simulate diffraction patterns of the various proposed structures to show that neutron diffraction, in particular, can reveal the nature of long-range chemical order and discriminate among distributions of the refractory transition metals. Magnetic contributions to the neutron diffraction are also discussed.

Kalliney, Nedjma [Carnegie Mellon Univ., Pittsburg↗
DOE OSTI2025

Magnetic contribution of itinerant electrons to neutron diffraction in the topological antiferromagnet CeAlGe

We report a neutron diffraction study of the magnetic structure of CeAlGe, a candidate topological semimetal that hosts a noncollinear, multi-𝐤 magnetic phase. By measuring both low- and high-momentum-transfer magnetic Bragg peaks within a single experimental setup, we refine a magnetic structure model based solely on localized Ce moments. This model, which differs from that obtained using only high-𝑄 data, quantitatively reproduces the observed intensities, including the (000) zeroth-order magnetic satellites that are especially sensitive to subtle components of the modulation. While a contribution from itinerant electrons to the zeroth satellite cannot be definitively excluded, our analysis reveals no unambiguous evidence for such effects within experimental uncertainty. The refined magnetic structures exhibit topologically nontrivial winding patterns, derived from the fitted magnetic parameters, that support localized, particle-like spin textures with half-integer topological charges. These features provide a natural microscopic origin for the observed topological Hall effect, establishing CeAlGe as a model system where magnetism and topology are intimately linked.

Magnetic coupling↗
DOE OSTI2015

The magnetic and neutron diffraction studies of La{sub 1−x}Sr{sub x}MnO{sub 3} nanoparticles prepared via molten salt synthesis

Series of single-phase La{sub 1−x}Sr{sub x}MnO{sub 3} nanoparticles (x=0.25−0.47) with the size of about 50 nm was prepared in molten NaNO{sub 2}. TEM evidenced well dispersed particles that are not interconnected by sintering bridges in contrast to traditional products. Interestingly, some reduction of the perovskite cell volume, particularly at higher Sr-contents, was detected by XRD. Moreover, reduced magnetization and decreased Curie temperature in comparison to sol–gel samples were observed. Neutron diffraction analysis of the as-prepared nanoparticles and several comparative samples with x=0.37 indicated that the anomalous behavior of studied particles probably originate in the overdoped outer shell. The overdoping might result from both the surface oxygen chemisorption and from an increased Sr concentration in the shell. By all means, the overdoping would lead to compressive surface stress, driving the x=0.37 ground state toward a mixture of FM and A-type AFM ordering as observed by neutron diffraction. - Graphical abstract: La{sub 1−x}Sr{sub x}MnO{sub 3} nanoparticles with the size of about 50 nm were prepared by newly established method in molten NaNO{sub 2}. TEM proved the formation of well-separated particles without sintering bridges, the major advantage over traditional preparation methods. - Highlights: • Series of La{sub 1−x}Sr{sub x}MnO{sub 3} nanoparticles was prepared by novel method in NaNO{sub 2} melt. • Lower magnetization and Curie temperature in comparison to sol–gel nanoparticles was observed. • Overdoping of outer shell was indicated by neutron diffraction and cerimetric titration. • Overdoping shifts La{sub 0.37}Sr{sub 0.63}MnO{sub 3} ground state to a mixture of FM and A-type AFM ordering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Spin reorientation and magnetization reversal in the perovskite oxides, YFe{sub 1-x}Mn{sub x}O{sub 3} (0{<=}x{<=}0.45): A neutron diffraction study

Members of the YFe{sub 1-x}Mn{sub x}O{sub 3} (0{<=}x{<=}0.45) family crystallize in the GdFeO{sub 3} type orthorhombic perovskite structure (space group Pnma) where the Fe and Mn ions are disordered at the 4b crystallographic site. Upon substitution of Mn at the Fe-site in the canted antiferromagnetic YFeO{sub 3} (T{sub N}=640 K), a first-order spin-reorientation transition occurs at a temperature, T{sub SR}, where the magnetic structure changes from the canted to a collinear state. With increasing Mn-concentration, T{sub SR} increases whereas T{sub N} decreases. Neutron diffraction studies on the x=0.4 sample reveal that the spin structure changes from {Gamma}{sub 4} to {Gamma}{sub 1} below T{sub SR}. Intriguingly, when x=0.4 and 0.45, a temperature-induced magnetization reversal is observed below a compensation temperature T{sup Low-Asterisk} (T{sup Low-Asterisk }<T{sub SR}<T{sub N}). The reversal is explained on the basis of a ferrimagnetic ground state resulting from antiferromagnetic coupling of the canted moments of Fe-O-Fe and Mn-O-Mn with that of Fe-O-Mn ordering. - Graphical abstract: Neutron diffraction study on YFe{sub 1-x}Mn{sub x}O{sub 3} demonstrates a spin-reorientation transition from canted {Gamma}{sub 4} to collinear symbol {Gamma}{sub 1} spin structure. A temperature-induced magnetization reversal is observed for x=0.4 and 0.45. Highlights: Black-Right-Pointing-Pointer Neutron diffraction study on YFe{sub 1-x}Mn{sub x}O{sub 3}. Black-Right-Pointing-Pointer Spin-reorientation from spin structure {Gamma}{sub 4} to {Gamma}{sub 1}. Black-Right-Pointing-Pointer Magnetization reversal phenomenon in disordered perovskite oxides, YFe{sub 1-x}Mn{sub x}O{sub 3} and YCr{sub 1-x}Mn{sub x}O{sub 3}. Black-Right-Pointing-Pointer Presence of tunable positive and negative magnetocaloric effects in YFe{sub 1-x}Mn{sub x}O{sub 3}.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Unraveling cyclic deformation mechanisms of a rolled magnesium alloy using in situ neutron diffraction

In the current study, the deformation mechanisms of a rolled magnesium alloy were investigated under cyclic loading using real-time in situ neutron diffraction under a continuous-loading condition. The relationship between the macroscopic cyclic deformation behavior and the microscopic response at the grain level was established. The neutron diffraction results indicate that more and more grains are involved in the twinning and detwinning deformation process with the increase of fatigue cycles. The residual twins appear in the early fatigue life, which is responsible for the cyclic hardening behavior. The asymmetric shape of the hysteresis loop is attributed to the early exhaustion of the detwinning process during compression, which leads to the activation of dislocation slips and rapid strain-hardening. The critical resolved shear stress for the activation of tensile twinning closely depends on the residual strain developed during cyclic loading. In the cycle before the sample fractured, the dislocation slips became active in tension, although the sample was not fully twinned. The increased dislocation density leads to the rise of the stress concentration at weak spots, which is believed to be the main reason for the fatigue failure. Furthermore, the deformation history greatly influences the deformation mechanisms of hexagonal-close-packed-structured magnesium alloy during cyclic loading.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Grazing-Angle Neutron Diffraction Study of the Water Distribution in Membrane Hemifusion: From the Lamellar to Rhombohedral Phase

The water distribution between lipid bilayers is important in understanding the role of the hydration force at different steps of the membrane fusion pathway. Here in this study, we used grazing-angle neutron diffraction to map out the water distribution in lipid bilayers transiting from a lamellar structure to the hemifusion “stalk” structure in a rhombohedral phase. Under osmotic pressure exerted by different levels of relative humidity, the lipid membrane sample was maintained in equilibrium at different lattices suitable for neutron diffraction. The D 2 O used to hydrate the lipid membrane sample stood out from the lipid in the reconstructed structure because of its much higher coherent neutron scattering length density. The density map indicates that water dissociated from the headgroup in the lamellar phase. In the rhombohedral phase, water was significantly reduced and was squeezed into pockets around the stalk. This study complements earlier structural studies by grazing-angle X-ray diffraction, which is sensitive to only the parts of the structure with high electron density (such as phosphors). The experiment also demonstrated that the recently developed time-of-flight small-angle neutron scattering beamline at the Spallation Neutron Source is suitable for grazing-angle neutron diffraction to provide the structures of large unit cells on the order of a few nanometers, such as biomembrane structures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

In situ measurements of reactions in a glass-forming batch by X-ray and neutron diffraction

We report the batch materials used in glass production are often too coarse to allow phase evolution measurements by in situ high-temperature x-ray diffraction (HTXRD). Reducing the particle sizes to accommodate these measurements changes the reaction kinetics and can alter the reaction pathway. Unlike conventional laboratory XRD, which operates in reflection mode and analyzes the surface region of finely ground powder, neutron diffraction can be used to characterize as-received batch materials by means of an intense beam which penetrates through a bulk sample. In this study, the phase evolution in a glass-forming batch made with fine batch materials was probed in situ by both HTXRD and time-of-flight neutron diffraction to determine the similarities and differences between measurements by the two techniques. Therefore, the same composition, prepared using the coarser, as-received size distributions of the same batch materials, was studied by both techniques, demonstrating the unique capability of neutron diffraction to analyze material which is too coarse for the HTXRD, and to reveal the effect of the particle size distribution on the reaction kinetics.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Neutron diffraction studies of Gd{sub 2}Zr{sub 2}O{sub 7} pyrochlore

The structure of Gd{sub 2}Zr{sub 2}O{sub 7} pyrochlore over the temperature range 4-300 K has been refined from powder neutron diffraction data. The sample was enriched in {sup 160}Gd to avoid the high neutron absorption of naturally occurring Gd. The diffraction pattern showed well resolved superlattice reflections indicative of the pyrochlore structure and no evidence is found for anion-disorder from the structural refinements. - Graphical abstract: Gd{sub 2}Zr{sub 2}O{sub 7} enriched in {sup 160}Gd prepared. Neutron diffraction reveals ordering of the anions. Precise structure established. Highlights: > A sample of Gd{sub 2}Zr{sub 2}O{sub 7} was prepared using {sup 160}Gd. > Precise structure established from 4 to 300 K using powder neutron diffraction. > No evidence for disorder of the oxygen anions is found.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

One-dimensional neutron diffraction from layered graphite: Reciprocal space structure and grating behavior

In this work we report observations of one-dimensional neutron diffraction from highly oriented pyrolytic graphite (HOPG), where the scattering angle varies continuously with incident angle following classical grating-like behavior. The 2D polycrystalline structure of HOPG—with highly aligned layers along the 𝑐 axis but random in-plane rotations—creates planes of scattering intensity in reciprocal space at 𝑄 𝑐 =𝑛⁢(2⁢𝜋/𝑑) where 𝑑=3.35Å is the interlayer spacing. As the Ewald sphere sweeps through reciprocal space during sample rotation, it continuously intersects these planes, producing the observed angular dispersion. We observe both first-order (𝑛=1) and second-order (𝑛=2) diffraction at conventional scattering angles (25°–70°), with peak positions that remain temperature-independent between 10 K and 294 K and follow quantitative agreement with momentum conservation 𝑄 𝑐 =𝑘⁢[sin⁡𝜓−sin⁡𝜓 𝑓 ]=𝑛⁢(2⁢𝜋/𝑑). X-ray diffraction under similar conditions shows no comparable behavior, confirming that sharp nuclear-vacuum contrast is essential. While diffraction intensities are weak (∼10 −6 of Bragg peaks), the observations demonstrate how the interplay of atomic-scale periodicity, nuclear contrast, and structural disorder enables observation of continuous diffraction curves at thermal neutron wavelengths, illustrating how HOPG's unique microstructure determines its scattering properties beyond conventional Bragg diffraction.

2-dimensional systems↗
DOE OSTI2021

Neutron diffraction study of magnetism in van der Waals layered MnBi 2n Te 3n+1

Two-dimensional van der Waals MnBi 2 n Te 3 n +1 ( n = 1, 2, 3, 4) compounds have been recently found to be intrinsic magnetic topological insulators rendering quantum anomalous Hall effect and diverse topological states. Here, we summarize and compare the crystal and magnetic structures of this family, and discuss the effects of chemical composition on their magnetism. We found that a considerable fraction of Bi occupies at the Mn sites in MnBi 2 n Te 3 n +1 ( n = 1, 2, 3, 4) while there is no detectable Mn at the non-magnetic atomic sites within the resolution of neutron diffraction experiments. The occupancy of Mn monotonically decreases with the increase of n . The polarized neutron diffraction on the representative MnBi 4 Te 7 reveals that its magnetization density is exclusively accumulated at the Mn site, in good agreement with the results from the unpolarized neutron diffraction. The defects of Bi at the Mn site naturally explain the continuously reduced saturated magnetic moments from n = 1 to n = 4. The experimentally estimated critical exponents of all the compounds generally suggest a three-dimensional character of magnetism. Our work provides material-specified structural parameters that may be useful for band structure calculations to understand the observed topological surface states and for designing quantum magnetic materials through chemical doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Neutron Diffraction Study of Significant sp 3 and sp 2 C–H Bond Shortening in a Fluorinated Pyridinium Saccharinate

Here we have experimentally shown by neutron diffraction significant shortening of both $sp^3$- and $sp^2$-hybridized C–H bonds to 1.092(2) and 1.081(1) Å in a hydrogen-bonded crystal of a difluorinated compound, 4-((2,2-difluoroethoxy)methyl)pyridinium saccharinate. Both MP2 and DFT calculations affirmed the C–H bond shrinkages. Sanderson’s electronegativity equalization principle provides insight into the shortening of the C–H covalent bond lengths for both $sp^3$- and $sp^2$-hybridized carbon atoms. To the best of our knowledge, this neutron diffraction study has revealed the largest extents of $sp^3$ and $sp^2$ C–H bond shrinkages with a 3-sigma rule being satisfied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

α-Phase transformation kinetics of U – 8 wt% Mo established by in situ neutron diffraction

The α-phase transformation kinetics of as-cast U - 8 wt% Mo below the eutectoid temperature have been established by in situ neutron diffraction. α-phase weight fraction data acquired through Rietveld refinement at five different isothermal hold temperatures can be modeled accurately utilizing a simple Johnson-Mehl-Avrami-Kolmogorov impingement-based theory, and the results are validated by a corresponding evolution in the γ-phase lattice parameter during transformation that follows Vegard’s law. Neutron diffraction data is used to produce a detailed Time-Temperature-Transformation diagram that improves upon inconsistencies in the current literature, exhibiting a minimum transformation start time of 40 min at temperatures between 500 °C and 510 °C. Lastly, the transformation kinetics of U – 8 wt% Mo can vary significantly from as-cast conditions after extensive heat treatments, due to homogenization of the typical dendritic microstructure which possesses non-negligible solute segregation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Dynamic theory of neutron diffraction from a moving grating

A multiwave dynamic theory of diffraction of ultracold neutrons from a moving phase grating has been developed in the approximation of coupled slowly varying amplitudes of wavefunctions. The effect of the velocity, period, and height of grooves of the grating, as well as the spectral angular distribution of the intensity of incident neurons, on the discrete energy spectrum and the intensity of diffraction reflections of various orders has been analyzed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Magnetic ordering in TbMn{sub 0.5}Cr{sub 0.5}O{sub 3} studied by neutron diffraction and first-principles calculations

The structure and magnetic ordering of bulk TbMn{sub 0.5}Cr{sub 0.5}O{sub 3} was revealed through bulk magnetization and neutron diffraction measurements, and first-principles calculations, respectively. G-type antiferromagnetic ordering of Mn{sup 3+} and Cr{sup 3+} moments was observed in the neutron diffraction data below Néel temperature T{sub N} ∼ 84 K. In addition, below ∼40 K, short-range magnetic ordering was identified correlating to a ferromagnetic component due to the canting of the moments along the c-axis. The spin configuration is consistent with the first-principles calculations. The magnetic structure revealed in the present TbMn{sub 0.5}Cr{sub 0.5}O{sub 3} sample is distinct from that observed for both end members TbMnO{sub 3} and TbCrO{sub 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗