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DOE OSTI2013

Large scale synthesis, second-harmonic generation, and piezoelectric properties of a noncentrosymmetric vanadium phosphate, Li₂VPO₆

The phase pure large scale synthesis, second-harmonic generation, and piezoelectric properties of a vanadium phosphate, Li₂VPO₆ are reported. The material has been synthesized by a standard solid-state reaction using Li₂CO₃, V₂O₅, and NH₄H₂PO₄ as reagents. The phase purity and crystal structure of the reported material have been confirmed by powder X-ray and neutron diffractions. The material crystallizes in orthorhombic space group Pna2₁ (no. 33) with a=10.32581(7) Å, b=4.63728(3) Å, c=8.56606(5) Å, and Z=4. The noncentrosymmetric layered structure is composed of distorted VO₆ octahedra and PO₄ tetrahedra. The V⁵⁺ cations distort either along the approximate [1 0 1] or [-1 0 1] directions attributable to the alignment of distorted VO₆ octahedra, resulting in a polar structure. Powder second-harmonic generating (SHG) measurements on Li₂VPO₆ using 1064 nm radiation, indicate the material has a SHG efficiency of approximately 10 times that of α-SiO₂ and is not phase-matchable (type 1). Converse piezoelectric measurements for the material reveal a piezoelectric coefficient, d₃₃, of 12 pm V⁻¹. - Graphical abstract: A net moment arising from the alignment of the distorted VO₆ octahedra is responsible for the SHG and piezoelectricity for the noncentrosymmetric vanadium phosphate, Li₂VPO₆. Highlights: • Large scale synthesis of a NCS vanadium phosphate, Li₂VPO₆ is reported. • Li₂VPO₆ exhibits a SHG efficiency of 10× that of α-SiO₂. • Li₂VPO₆ reveals a piezoelectric coefficient, d₃₃, of 12 pm V⁻¹. • A net moment is arising from the alignment of the VO₆ octahedra in Li₂VPO₆.

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

Tuning of magnetic ordering by Y substitution onto Tb site in the nanocrystalline TbMnO{sub 3}

We report the magnetic properties, of nano-crystalline powders Tb{sub 1−x}Y{sub x}MnO{sub 3} (x = 0, 0.1, 0.2, 0.3 and 0.4), as perceived by neutron diffraction, and elucidate the effect of Tb site substitution on the magnetic structure of TbMnO{sub 3}. All samples crystallized in the orthorhombic structure conforming to space group Pnma, and exhibited an incommensurate collinear antiferromagnetic ordering of the Mn ions below ∼40 K. Furthermore, at T ≤ 20 K, all these samples showed a change in magnetic structure (of Mn moments) to a spiral ordering down to 2 K, the lowest measured temperature. For the samples with x = 0, 0.1, and 0.2, a short-ranged two dimensional (2D) ordering of Tb moments was also observed at 2 K. However, for the other samples (x = 0.3 and 0.4), no magnetic ordering of Tb moments was found down to 2 K. So with Y substitution, a crossover from 2D ordering to a disordering of Tb moments was observed. The moments at the Mn site were found to be lower than the full Mn{sup 3+} (4μ{sub B}) moment for all the samples below 40 K. The magnetic properties of all the samples studied by us in nano form are more pronounced than those of the reported single crystals of same compositions [V. Yu. Ivanov et al., JETP Lett. 91, 392–397 (2010)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Uniaxial pressure effect on the magnetic ordered moment and transition temperatures in BaFe 2 - x T x As 2 ( T = Co , Ni )

In this paper, we use neutron diffraction and muon spin relaxation to study the effect of in-plane uniaxial pressure on the antiferromagnetic (AF) orthorhombic phase in BaFe 2 As 2 and its Co- and Ni-substituted members near optimal superconductivity. In the low-temperature AF ordered state, uniaxial pressure necessary to detwin the orthorhombic crystals also increases the magnetic ordered moment, reaching an 11% increase under 40 MPa for BaFe 1.9 Co 0.1 As 2 , and a 15% increase for BaFe 1.915 Ni 0.085 As 2 . We also observe an increase of the AF ordering temperature (T N ) of about 0.25 K/MPa in all compounds, consistent with density functional theory calculations that reveal better Fermi surface nesting for itinerant electrons under uniaxial pressure. Finally, the doping dependence of the magnetic ordered moment is captured by combining dynamical mean field theory with density functional theory, suggesting that the pressure-induced moment increase near optimal superconductivity is closely related to quantum fluctuations and the nearby electronic nematic phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Magnetic field induced antiferromagnetic cone structure in multiferroic BiFeO 3

Neutron diffraction measurements were performed under high magnetic fields up to 17 T in a multiferroic BiFeO 3 single crystal, in which an intermediate magnetic (IM) phase has been found between the cycloid and canted antiferromagnetic phases [S. Kawachi et al., Phys. Rev. Mater. 1, 024408 (2017)]. We clearly found that the incommensurate magnetic peaks, which split perpendicular to the magnetic field in the cycloid phase, rotate by 90 deg to align parallel to the field in the IM phase. The magnetic structure in the IM phase can be best described by an antiferromagnetic cone (AF cone) structure. The transition from the cycloid to AF cone is of first order and the direction of the magnetic wave vector and the easy plane of the cycloidal component are rotated by 90 deg without changing the cycloidal modulation period, whereas the transition from the AF cone to canted antiferromagnetic phase is gradual and the cone angle becomes smaller gradually without changing the modulation period. Interestingly, the cycloidal component as well as the cone angle in the IM phase shows a large hysteresis between the field increasing and decreasing processes. Finally, this result, combined with the magnetostriction with a large hysteresis previously reported in the IM phase, suggests a strong magnetoelastic coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Mössbauer Studies and the Microwave Properties of Al{sup 3+}- and In{sup 3+}-Substituted Barium Hexaferrites

The correlation of the chemical composition, the structure, and the microwave characteristic of solid solutions of the BaFe{sub 12–x}D{sub x}O{sub 19} (0.1 ≤ x ≤ 1.2) barium hexaferrite substituted with diamagnetic Al{sup 3+} and In{sup 3+} ions has been studied. The precise data on the crystal structure have been obtained by powder neutron diffraction using a high-resolution Fourier diffractometer (Dubna, JINR). The data on the distribution of the diamagnetic substituting ions in the hexaferrite structure have been obtained by Mössbauer spectroscopy. The microwave properties (the transmittance and the reflectance) have been studied in the frequency range 20–65 GHz and in external magnetic fields to 8 kOe. It is found that the transmission spectra are characterized by a peak that corresponds to the resonant frequency of the electromagnetic energy absorption, which is due to the ferromagnetic resonance phenomenon. The correlation of the chemical composition, the features of the ion distribution in the structure, and the electromagnetic properties has been revealed. It is shown that external magnetic fields shift the absorption peak of electromagnetic radiation to higher frequencies due to an increase in the magnetocrystal anisotropy. The results enable the conclusion that the features of the intrasublattice interactions and the electromagnetic properties should be explained using the phenomenological Goodenough–Kanamori model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Microstructure evolution and mechanical properties of nano-SiCp/AZ91 composite processed by extrusion and equal channel angular pressing (ECAP)

Nano-SiCp/AZ91 magnesium matrix composite was fabricated by stir casting. The as-cast ingots were extruded at 350 °C, then processed by equal channel angular pressing (ECAP) at various temperatures (250 °C, 300 °C and 350 °C). Grains are significantly refined after the extrusion and the ECAP. A basal fibre texture was detected by neutron diffraction after the extrusion, which inclines about 45° to the extrusion direction (ED) after the ECAP. Nano-scaled SiC particles agglomerate in the as-cast composite. After the extrusion, the agglomeration tends to form continuous or discontinuous strips along the extrusion direction. By application of the ECAP, the agglomerated SiC particles are partly dispersed and the strips formed during the extrusion tend to be thinner and broken with the increasing pass number. The yield tensile strength (YTS) and the ultimate tensile strength (UTS) of the composite are dramatically increased after the extrusion. ECAP for one pass at various temperatures further increases the strength, however, the YTS decreases with the increasing ECAP temperature and the pass number. The Orowan equations predict the maximum YTS of the composite may be up to 400 MPa providing SiC particles are homogenously distributed in the matrix. - Highlights: •Nano-scaled SiC particles were successfully added into AZ91 by stirring casting. •Agglomeration of nano-particles were improved by extrusion and ECAP. •Yield strength of the composite is 328 MPa after one pass of ECAP. •Further ECAP process with optimized parameters may fully disperse nano-particles. •Yield strength is predicted to up to 400 MPa when particles are fully dispersed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic structure and multiferroicity of Sc-substituted hexagonal YbFeO 3

The hexagonal rare-earth ferrite RFeO 3 family represents a unique class of multiferroics exhibiting weak ferromagnetism, and a strong coupling between magnetism and structural trimerization is predicted. However, the hexagonal structure for RFeO 3 remains metastable in conventional conditions. We have succeeded in stabilizing the hexagonal structure of polycrystalline YbFeO 3 by partial Sc substitution of Yb. Using bulk magnetometry and neutron diffraction, we find that Yb 0.42 Sc 0.58 FeO 3 orders into a canted antiferromagnetic state with the Néel temperature T N ~ 165K, below which the Fe 3+ moments form the triangular configuration in the ab plane and their in-plane projections are parallel to the [100] axis, consistent with magnetic space group P6 3 c'm'. It is determined that the spin canting is aligned along the c axis, giving rise to the weak ferromagnetism. Furthermore, the Fe 3+ moments reorient toward a new direction below reorientation temperature T R ~ 40K, satisfying magnetic subgroup P6 3 , while the Yb 3+ moments order independently and ferrimagnetically along the c axis at the characteristic temperature T Yb ~ 15K. Interestingly, reproducible modulation of electric polarization induced by magnetic field at low temperature is achieved, suggesting that the delicate structural distortion associated with two-up/one-down buckling of the Yb/Sc planes and tilting of the FeO 5 bipyramids may mediate the coupling between ferroelectric and magnetic orders under magnetic field. Furthermore, the present work represents substantial progress to search for high-temperature multiferroics in hexagonal ferrites and related materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Crystallographic orientation and spatially resolved damage in a dispersion-hardened Al alloy

The in-situ neutron diffraction technique, in combination with both the full-field crystal elasto-viscoplastic finite element model and microstructural characterization, was used to study the deformation-induced damage anisotropy in a commercial Al alloy, subjected to uniaxial tensile and cyclic loading. The simulations capture well the crystallographic-orientation-dependent lattice strain behavior. The hard grains, e.g. those orientated with the <111> and <422> orientations parallel with the uniaxial loading direction (LD), feature large Taylor factors and seem more prone to form damage-related band structures. Their effective elastic moduli decrease with the accumulation of damage, which are different from the soft grains orientated with the <200> orientation along the LD. Correlation between the distribution of voids and that of the residual lattice strain developed after failure may exist. The maximum tensile type residual lattice strain observed after failure may be resulted from the band structure formed in the hardest <111> grains. It was revealed that the band structure triggered by the hard particles could be one of sources of damage. In addition, while the specimen was obviously damaged, a fast stress relief was evidenced after unloading from the tension, especially at the beginning of unloading. Our present investigations provide a novel method for exploring the damage mechanisms of polycrystalline materials during plastic deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Influence of nickel doping on oxygen-ionic conductivity of the n = 1 Ruddlesden-Popper Phases La{sub 1.85}Ca{sub 0.15}(Cu{sub 1−x}Ni{sub x})O{sub 4−δ} (δ = 0.0905)

The results of the synthesis and characterization of the optimally doped La{sub 1.85}Ca{sub 0.15}(Cu{sub 1−x}Ni{sub x})O{sub 4-δ} solid solution with x = 0, 0.1, 0.2 and 0.3 are reported. The versatility of these La{sub 1.85}Ca{sub 0.15}(Cu{sub 1−x}Ni{sub x})O{sub 4−δ} materials is explained on the basis of structural features and the ability to accommodate oxygen nonstoichiometry. According to powder X-ray and neutron diffraction data, La{sub 1.85}Ca{sub 0.15}(Cu{sub 1−x}Ni{sub x})O{sub 4−δ} adopts the tetragonal structure with oxygen vacancies occurring preferentially at the O{sub ap} sites within the {(La/Ca)O} layers of the perovskite blocks and the oxygen deviation from stoichiometry δ was found to be δ=0.0905(6). The bulk conductivity indicated an Arrhenius-type thermally activated process and oxygen vacancies are the possible ionic charge carriers at T=270 °C. An increase of the conductivity was detected when Ni was introduced. With nickel ratio variation, a strong correlation was observed between the Cu(Ni)-O{sub ap} apical bond length variation and the conductivity variation through controlling the O{sup 2−} ion migration. - Highlights: • We report the synthesis and structure of the La{sub 1.85}Ca{sub 0.15}(Cu{sub 1−x}Ni{sub x})O{sub 4−δ} (0≤x≤0.3; δ=0.0905) compounds. • La{sub 1.85}Ca{sub 0.15}(Cu{sub 1−x}Ni{sub x})O{sub 4−δ} (x=0.0, 0.2, 0.3) doped with Ni{sup 2+} have a higher conductivity than undoped La{sub 1.85}Ca{sub 0.15}CuO{sub 4−δ}. • At T=270 °C, sample x=0.3 has the highest conductivity (0.2915 sm{sup −1}).

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

Crystal and magnetic structure of (1−x)BiFeO{sub 3}–xSrTiO{sub 3} (x=0.2, 0.3, 0.4 and 0.8)

The effect of doping SrTiO{sub 3} into BiFeO{sub 3} on the magnetic and crystal structure has been explored using powder neutron diffraction for (1−x)BiFeO{sub 3}–xSrTiO{sub 3} where x=0.2, 0.3, 0.4, 0.6 and 0.8. While the data are not sensitive to the cycloidal component of the magnetic ordering, the evolution of the collinear antiferromagnetic moment of the G-type antiferromagnetic component with T and x has been explored, as have structural parameters. It is found that for x≤0.4 pure phase samples form in the R3c cell, and for x=0.8 a non-magnetic Pm3{sup ¯}m phase is obtained. The x=0.6 sample gives a mixed phase. Through the R3c phase the magnetic structure does not change appreciably apart from the reduction of magnetic moment magnitude with the increasing T and/or x. - Graphical abstract: A simple phase diagram for (1−x)BiFeO{sub 3}–xSrTiO{sub 3} , where hexagons indicate the rhombohedral R3c phase and boxes the cubic phase. Filled symbols indicate magnetic ordering. The black arrow indicates T{sub N} for BiFeO{sub 3}. Display Omitted - Highlights: • We have established part of the phase diagram for doping SrTiO{sub 3} into BiFeO{sub 3}. • (1−x)BiFeO{sub 3}–xSrTiO{sub 3} is isostructural with BiFeO{sub 3} up to x<0.4, and cubic for x>0.85. • We have examined the evolution of ordered magnetic moment with T and x.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Structural chemistry and magnetic properties of Nd{sub 18}Li{sub 8}Fe{sub 4}M′O{sub 39} (M′=Al, Ga) and La{sub 18}Li{sub 8}Fe{sub 4.5}In{sub 0.5}O{sub 39}

Polycrystalline samples of Nd{sub 18}Li{sub 8}Fe{sub 4}M′O{sub 39} (M′=Al, Ga) and La{sub 18}Li{sub 8}Fe{sub 4.5}In{sub 0.5}O{sub 39} have been prepared by the ceramic method and characterised by neutron diffraction and magnetometry. All three compounds adopt a cubic structure (space group Pm3{sup ¯}n, a ∼12 Å) based on intersecting 〈1 1 1〉 chains of cation sites with alternating octahedral and prismatic coordination geometry. These sites are occupied by Li, Fe and M′ or In; Nd or La cations occupy sites between the chains. The cation distribution over the octahedral and prismatic sites within the chains is disordered in all three compounds. The Nd-containing compositions show spin-glass behaviour below ∼4.5 K whereas small, weakly-ferrimagnetic domains form in La{sub 18}Li{sub 8}Fe{sub 4.5}In{sub 0.5}O{sub 39} below 7.60 K. The dependence of the magnetic properties on the nature of the lanthanide cation is discussed. - Graphical abstract: At low temperatures Nd{sub 18}Li{sub 8}Fe{sub 4}M′O{sub 39} (M’=Al, Ga) behave as spin glasses whereas small ferrimagnetic domains form in La{sub 18}Li{sub 8}Fe{sub 4.5}In{sub 0.5}O{sub 39}. Display Omitted - Highlights: • p-Block cations can be accommodated in the La{sub 18}Li{sub 8}Rh{sub 5}O{sub 39} structure. • Small ferrimagnetic domains in La{sub 18}Li{sub 8}Fe{sub 4.5}In{sub 0.5}O{sub 39}. • Magnetic behaviour controlled by the lanthanide cation.

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

Structure and magnetic properties of Ba{sub 5}Ce{sub 1.25}Mn{sub 3.75}O{sub 15}, a new 10H-polytype in the Ba-Ce-Mn-O system

Based on the peculiar magnetic properties that are observed in pseudo one-dimensional manganites, we decided to synthesize the new Ba{sub 5}Ce{sub 1.25}Mn{sub 3.75}O{sub 15} compound. The preparation was performed by solid state reaction in air at about 1350 Degree-Sign C, for which we found that the compound crystallizes in a hexagonal symmetry with space group P6{sub 3}/mmc (No-194) and cell parameters a=b=5.7861(2) A and c=23.902(1) A. The structural description was correlated with neutron diffraction and bond valence calculations, confirming the presence of Ce{sup 4+} and Mn{sup 4+} segregated in the different crystallographic positions. Ba{sub 5}Ce{sub 1.25}Mn{sub 3.75}O{sub 15} displays evidence for strong AFM couplings already set at room temperature. The main arrangement of Mn{sup 4+} in magnetically isolated tetramers of face-sharing octahedra is responsible for a metamagnetic-like transition around 50 K. - Graphical abstract: The new Ba{sub 5}Ce{sub 1.25}Mn{sub 3.75}O{sub 15} polytype shows strong AFM couplings in magnetically isolated [Ce{sub 0.25}Mn{sub 3.75}O{sub 15}] tetramers of face-sharing octahedral, resulting in a metamagnetic-like transition around 50 K. Highlights: Black-Right-Pointing-Pointer Ba{sub 5}Ce{sub 1.25}Mn{sub 3.75}O{sub 15}, a new 10H polytype, has been prepared in the Ba-Ce-Mn-O system. Black-Right-Pointing-Pointer The compound crystallizes in the P6{sub 3}/mmc space group with (cchhh){sub 2} stacking sequence. Black-Right-Pointing-Pointer [Ce{sub 0.25}Mn{sub 3.75}O{sub 15}] tetramers are separated by [CeO{sub 6}] octahedra in the structure. Black-Right-Pointing-Pointer Instead of robust AFM ordering, a metamagnetic-like transition is found around 50 K.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Synthesis, structural and magnetic characterisation of the fluorinated compound 15R-BaFeO{sub 2}F

The compounds 15R-BaFeO{sub 2}F and 15R-BaFeO{sub 2.27}F{sub 0.5} have been synthesised by the low temperature fluorination of 15R-BaFeO{sub 3−d}F{sub 0.2} using polyvinylidenedifluoride (PVDF) as a fluorination agent. The materials have been structurally characterised by Rietveld analysis of the X-ray- and HRPD-powder neutron diffraction data. A detailed analysis of bond valence sums suggests that the oxide and fluoride ions order on the different anion sites. A reinvestigation of our recently published structure (Clemens et al., 2013) [34] of 6H-BaFeO{sub 2}F is also reported and incorporation of fluoride in h-type layers is also confirmed in this compound. The magnetic moments for 15R-BaFeO{sub 2}F and 15R-BaFeO{sub 2.25}F{sub 0.5} align in the a/b-plane with antiferromagnetic alignment of the moments between adjacent layers, and are flipped by 90° as compared to the precursor compound. 15R-BaFeO{sub 2}F exhibits very robust antiferromagnetism with a Néel temperature between 300 and 400 °C. - Graphical abstract: The crystal and magnetic structure of the perovskite phase 15R-BaFeO{sub 2}F. - Highlights: • 15R-BaFeO{sub 2}F and 15R-BaFeO{sub 2.27}F{sub 0.5}were prepared via low temperature fluorination using PVDF. • A structural investigation of the compounds BaFeO{sub 2}F is presented in detail. • This analysis suggests ordering of O{sup 2−} and F{sup −} anions between different layers. • 15R-BaFeO{sub 2}F shows antiferromagnetic ordering at 300 K with T{sub N} ∼300–400 °C. • The magnetic moments align in the a/b-plane.

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

Synthesis and structural characterization of the vividly colored first row transition metal-containing oxyfluoride antiperovskites Sr3-xMnxMO4F and Sr3-xMnxMO4-αF1-δ (M = Al, Ga)

Highlights: • Substitution of Mn{sup 2+} demonstrates Sr{sub 3-x}A{sub x}MO{sub 4}F can tolerate divalent first row transition metals. • The colors of these materials vary from green to purple depending on anion stoichiometry. • Intense colors are likely due to small amounts of Mn{sup 3+} on the tetrahedral Al site. • Structural data is consistent with preferential occupation of eight-coordinate Sr(2) site by Mn{sup 2+}. • Large off-center displacements are observed on the underbonded ten-coordinate Sr(1) site. - Abstract: Incorporation of dopant amounts of the divalent transition metal cation Mn{sup 2+} into the oxyfluoride material Sr{sub 3-x}Mn{sub x}MO{sub 4}F (M = Al, Ga; 0 ≤ x ≤ 0.1) yields green powders which vary in hue depending on the identity of M. Treatment of these phases with post-synthesis annealing under reducing conditions produces anion deficient phases according to Sr{sub 3-x}Mn{sub x}MO{sub 4-α}F{sub 1-δ} displaying vivid purple coloration. Intense colors are likely due to small amounts of Mn{sup 3+} on the tetrahedral M site. Full structural characterization based upon powder X-ray diffraction (PXRD), neutron powder diffraction (NPD), and thermogravimetric analysis (TGA) data are presented herein, demonstrating that the Sr{sub 3-x}A{sub x}MO{sub 4}F (A = Ca, Sr, Ba; M = Al, Ga) anti-perovskite structure can readily accommodate first row transition metals.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Orientation of the intra-unit-cell magnetic moment in the high- T c superconductor HgBa 2 CuO 4+δ

Polarized-neutron diffraction (PND) experiments have revealed that the pseudogap state of the cuprates exhibits unusual intra-unit-cell (IUC) magnetism. At a qualitative level, the data indicate a moment direction that is neither perpendicular nor parallel to the CuO 2 layers, yet an accurate measurement at a high-symmetry momentum point in a structurally simple compound has been lacking. Such a measurement would be crucial, as it would help to narrow down the scenarios for the microscopic origin of the IUC magnetism. Here we report PND results with unprecedented accuracy for the IUC magnetic order in the simple-tetragonal single-CuO 2 -layer compound HgBa 2 CuO 4+δ . At the pseudogap temperature, we find evidence for magnetic critical scattering. Deep in the ordered state, we determine the moment direction to be 70° ± 10° away from the normal to the CuO 2 layers, which rules out both purely planar loop currents and high-symmetry Dirac multipoles, the two most prominent theoretical proposals for the microscopic origin of the IUC magnetism. Furthermore, the data are consistent with Dirac multipoles of lower symmetry or, alternatively, with a particular configuration of loop currents that flow on the faces of the CuO 6 octahedra.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Characterization of Tubing from Advanced ODS alloy (FCRD-NFA1)

Fabrication methods are being developed and tested for producing fuel clad tubing of the advanced ODS 14YWT and FCRD-NFA1 ferritic alloys. Three fabrication methods were based on plastically deforming a machined thick-wall tube sample of the ODS alloys by pilgering, hydrostatic extrusion or drawing to decrease the outer diameter and wall thickness and increase the length of the final tube. The fourth fabrication method consisted of the additive manufacturing approach involving solid-state spray deposition (SSSD) of ball milled and annealed powder of 14YWT for producing thin-wall tubes. Of the four fabrication methods, two methods were successful at producing tubing for further characterization: production of tubing by high-velocity oxy-fuel spray forming and production of tubing using high-temperature hydrostatic extrusion. The characterization described shows through neutron diffraction the texture produced during extrusion while maintaining the beneficial oxide dispersion. In this research, the parameters for innovative thermal spray deposition and hot extrusion processing methods have been developed to produce the final nanostructured ferritic alloy (NFA) tubes having approximately 0.5 mm wall thickness. Effect of different processing routes on texture and grain boundary characteristics has been investigated. It was found that hydrostatic extrusion results in combination of plane strain and shear deformations which generate rolling textures of α- and γ-fibers on {001}<110> and {111}<110> together with a shear texture of ζ-fiber on {011}<211> and {011}<011>. On the other hand, multi-step plane strain deformation in cross directions leads to a strong rolling textures of θ- and ε-fiber on {001}<110> together with weak γ-fiber on {111}<112>. Even though the amount of the equivalent strain is similar, shear deformation leads to much lower texture indexes compared to the plane strain deformations. Moreover, while 50% of hot rolling brings about a large number of high-angle grain boundaries (HAB), 44% of shear deformation results in large amount of low-angle boundaries (LAB) showing the incomplete recrystallization.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

High pressure floating zone growth and structural properties of ferrimagnetic quantum paraelectric BaFe{sub 12}O{sub 19}

High quality single crystals of BaFe{sub 12}O{sub 19} were grown using the floating zone technique in 100 atm of flowing oxygen. Single crystal neutron diffraction was used to determine the nuclear and magnetic structures of BaFe{sub 12}O{sub 19} at 4 K and 295 K. At both temperatures, there exist local electric dipoles formed by the off-mirror-plane displacements of magnetic Fe{sup 3+} ions at the bipyramidal sites. The displacement at 4 K is about half of that at room temperature. The temperature dependence of the specific heat shows no anomaly associated with long range polar ordering in the temperature range from 1.90 to 300 K. The inverse dielectric permittivity, 1/ε, along the c-axis shows a T{sup 2} temperature dependence between 10 K and 20 K, with a significantly reduced temperature dependence displayed below 10 K. Moreover, as the sample is cooled below 1.4 K there is an anomalous sharp upturn in 1/ε. These features resemble those of classic quantum paraelectrics such as SrTiO{sub 3}. The presence of the upturn in 1/ε indicates that BaFe{sub 12}O{sub 19} is a critical quantum paraelectric system with Fe{sup 3+} ions involved in both magnetic and electric dipole formation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermodynamics of the dipole-octupole pyrochlore magnet Ce 2 Hf 2 O 7 in applied magnetic fields

The recently discovered dipole-octupole pyrochlore magnet Ce 2 Hf 2 O 7 is a promising three-dimensional quantum spin liquid candidate which shows no signs of ordering at low temperature. Here we investigate the thermodynamic response to magnetic fields applied along the global [110] direction using specific heat measurements and fits using numerical methods, and solve the corresponding magnetic structure using neutron diffraction. Specific heat data in moderate fields are reproduced well, however, at high fields the agreement is not satisfactory. We especially observe a two-step release of entropy, a finding that demands a review of both theory and experiment. We address it within the framework of three possible scenarios, including an analysis of the crystal field Hamiltonian not restricted to the two-dimensional single-ion doublet subspace. We conclusively rule out two of these scenarios and find qualitative agreement with a simple model of field misalignment with respect to the crystalline direction. As a result, we discuss the implications of our findings for [111] applied fields and for future experiments on Ce 2 Hf 2 O 7 and its sister compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗