Enhancement of thermoelectric properties in the Nb–Co–Sn half-Heusler/Heusler system through spontaneous inclusion of a coherent second phase
Abstract not provided
Buffon, Malinda L. C.↗
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Results for “neutron diffraction”
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Mechanical behavior and texture evolution of WE43 magnesium-rare earth alloy in Split-Hopkinson Pressure Bar and Taylor Impact Cylinder Testing
Mechanical behavior and texture evolution of Mg rare-earth alloy WE43 is investigated for strain-rates 10 -3 /s to upwards of 10 5 /s for the two material conditions - as-cast (AC) and T6 age hardened, rolled plate (RT6). The high strain-rate behavior is tested using both Taylor cylinder impact tests (TC) and split Hopkinson pressure bar tests (SHB) and bulk textures are obtained using neutron diffraction. Unlike the quasi-static strained material, AC and RT6 SHB retained high hardening rates throughout the test, even up to 30% true strain. Moreover, the high strain-rate data revealed that the RT6 material has a much higher strength than the AC material, but similar hardening rates despite significantly different initial texture. The flow stress near yield increased up to I 0% for RT6 and up to 30% for AC as the strain-rate increased six orders of magnitude from quasi-static rates 10 -3 /s to 10 3 /s. Neither material exhibited significant plastic anisotropy over the broad range of strain rates, despite the fact that the RT6 material had a moderately strong initial texture. In the TC tests, the geometric cross-sectional changes and texture along the cylinder from the cylindrical sample foot to head are measured and from the neutron diffraction texture analysis, upper-bound estimates of twin volume fraction are obtained as well as dislocation density from analyzing diffraction peak broadening. Recorded geometrical changes along several loading directions show that the material has deformed remarkably homogeneously under impact. Analysis of deformed textures indicates that {101¯2} extension deformation twinning occurred in the RT6 condition over the range of strain rates, with an upper bound estimate of 40% twin volume fraction for approximately 0.10-0.25 true strain. The peak texture components after the impact have their c-axes closely aligned with the impact direction. As a result, these observations are presented and rationalized in the paper.
42 ENGINEERING↗
Hydrothermal synthesis of single crystals of transition metal vanadates in the glaserite phase
A series of transition metal vanadate crystals were prepared using a high temperature (580 °C) hydrothermal method. The compounds all had the general formula A{sub 2}AEM(VO{sub 4}){sub 2} (A=K, Na, Li; AE=Ba, Sr; M=Co, Fe, Mn). They are all variations of the glaserite structural type and range in symmetry from P-3m1 to P-3 to P2{sub 1}/c. Most of the derivatives contain a planar three-fold rotation operation, making them possible spin frustration candidates. Single crystal structural analyses were performed on many of the derivatives to obtain a detailed understanding of the distortions of the tetrahedral building blocks that accommodate the symmetry distortions. A hydrothermal growth method was developed to grow high quality single crystals of sizes up to 2–3 mm/edge. This method can be generalized for large crystal growth to enable magnetic and neutron diffraction studies that require relatively large single crystals. - Highlights: • The hydrothermal synthesis of glaserite-type vanadates is demonstrated. • Synthesis from stoichiometric component reactions yields 0.2–0.5 mm size crystals. • Hydrothermal recrystallization of glaserite powder yields 2–3 mm size crystals. • The structure varies according to the alkali and alkaline earth metals selected. • Ideal (P-3m1) and distorted (P-3 and P2{sub 1}/c) glaserite structures are observed.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Deformation and Phase Transformation Processes in Polycrystalline NiTi and NiTiHf High Temperature Shape Memory Alloys
The deformation and transformation mechanisms of polycrystalline Ni49.9Ti50.1 and Ni50.3Ti29.7Hf20 (in at.%) shape memory alloys were investigated by combined experimental and modeling efforts aided by an in situ neutron diffraction technique at stress and temperature. The thermomechanical response of the low temperature martensite, the high temperature austenite phases, and changes between these two states during thermomechanical cycling were probed and reported. In the cubic austenite phase, stress-induced martensite, deformation twinning and slip processes were observed which helped in constructing a deformation map that contained the limits over which each of the identified mechanisms was dominant. Deformation of the monoclinic martensitic phase was also investigated where the microstructural changes (texture, lattice strains, and phase fractions) during room-temperature deformation and subsequent thermal cycling were compared to the bulk macroscopic response. When cycling between these two phases, the evolution of inelastic strains, along with the shape setting procedures were examined and used for the optimization of the transformation properties as a function of deformation levels and temperatures. Finally, this work was extended to the development of multiaxial capabilities at elevated temperatures for the in situ neutron diffraction measurements of shape memory alloys on the VULCAN Diffractometer at Oak Ridge National Laboratory.
Benafan, Othmane↗
Signatures of low-dimensional magnetism and short-range spin fluctuations in Co-based trirutiles
Features of low dimensional magnetism resulting from a square-net arrangement of Co atoms in trirutile CoTa2O6 is studied in the present work by means of density functional theory and is compared with the experimental results of specific heat and neutron diffraction. The small total energy differences between the ferromagnetic (FM) and antiferromagnetic (AFM) configuration of CoTa2O6 shows that competing magnetic ground states exist, with the possibility of transition from FM to AFM phase at low temperature. Our calculation further suggests the semi-conducting behavior for CoTa2O6 with a band gap of ~0.41 eV. The calculated magnetic anisotropy energy is ~2.5 meV with its easy axis along the [100] (in-plane) direction. Studying the evolution of magnetism in Co1-xMgxTa2O6 (x = 0, 0.1, 0.3, 0.5, 0.7 and 1). it is found that the sharp AFM transition exhibited by CoTa2O6 at TN = 6.2 K in it’s heat capacity vanishes with Mg-dilution, indicating the obvious effect of weakening the superexchange pathways of Co. The current specific heat study reveals the robust nature of TN for CoTa2O6 in applied magnetic fields. Clear indication of short-range magnetism is obtained from the magnetic entropy, however, diffuse components are absent in neutron diffraction data. At TN , CoTa2O6 enters a long-range ordered magnetic state which can be described using a propagation vector, ( 1 1 0). Upon Mg-dilution at x =0.1, the long-range ordered magnetism is destroyed. The present results should motivate an investigation of magnetic excitations in this low-dimensional anisotropic magnet.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Residual stresses in Cu matrix composite surface deposits after laser melt injection
Abstract Tungsten carbide particles reinforced metal matrix composite (MMC) coatings can significantly improve surface wear resistance owing to their increased surface hardness. However, the presence of macro‐ and micro‐residual stresses in MMC coatings can have detrimental effects, such as reducing service life. In this study, neutron diffraction was used to determine the residual stresses in spherical fused tungsten carbide (sFTC) reinforced Cu matrix composite surface deposits after laser melt injection. We also developed a thermo‐mechanical coupled finite element model to predict residual stresses. Our findings reveal that sFTC/Cu composite deposits produced with a preheating temperature of 400°C have low residual stresses, with a maximum tensile residual stress of 98 MPa in the Cu matrix on the top surface. In contrast, the sFTC/bronze (CuAl10Ni5Fe4) composite deposit exhibits very high residual stresses, with a maximum tensile residual stress in the Cu matrix on the top surface reaching 651 MPa. These results provide a better understanding of the magnitudes and distributions of residual stresses in sFTC‐reinforced Cu matrix composite surface deposits manufactured via laser melt injection.
Zhang, Xingxing↗
Neutron measurements of stresses in a test artifact produced by laser-based additive manufacturing
A stainless steel test artifact produced by Direct Metal Laser Sintering and similar to a proposed standardized test artifact was examined using neutron diffraction. The artifact contained a number of structures with different aspect ratios pertaining to wall thickness, height above base plate, and side length. Through spatial resolutions of the order of one millimeter the volumetric distribution of stresses in several was measured. It was found that the stresses peak in the tensile region around 500 MPa near the top surface, with balancing compressive stresses in the interior. The presence of a support structure (a one millimeter high, thin walled, hence weaker, lattice structure deposited on the base plate, followed by a fully dense AM structure) has only minor effects on the stresses.
36 MATERIALS SCIENCE↗
A Computationally-Efficient, Multi-Mechanism Based Framework for the Comprehensive Modeling of the Evolutionary Behavior of Shape Memory Alloys
The report summarizes the accomplishments made during the 4-year duration of the project. Here, the major emphasis is placed on the different tasks performed by the two research teams; i.e., the modeling activities by the University of Akron (UA) team and the experimental and neutron diffraction studies conducted by the University of Central Florida (UCF) team, during this 4-year period. Further technical details are given in the upcoming sections by UA and UCF for each of the milestones/years (together with the corresponding figures and captions).The project majorly involved the development, validation, and application of a general theoretical model that is capable of capturing the nonlinear hysteretic responses, including pseudoelasticity, shape memory effect, rate-dependency, multi-axiality, asymmetry in tension versus compression response of shape memory alloys. Among the targeted goals for the SMA model was its ability to account for the evolutionary character response (including transient and long term behavior under sustained cycles) for both conventional and high temperature (HT) SMAs, as well as being able to simulate some of the devices which exploit these unique material systems. This required extensive (uniaxial and multi-axial) experiments needed to guide us in calibrating and characterizing the model. Moreover, since the model is formulated on the theoretical notion of internal state variables (ISVs), neutron diffraction experiments were needed to establish the linkage between the micromechanical changes and these ISVs. In addition, the design of the model should allow easy implementation in large scale finite element application to study the behavior of devices making use of these SMA materials under different loading controls. Summary of the activities, progress/achievements made during this period is given below in details for the University of Akron and the University (Section 2.0) of Central Florida (Section 3.0).
Alloys↗
Low-Temperature Synthesis, Structural Characterization, and Electrochemistry of Ni-Rich Spinel-like LiNi 2– y Mn y O 4 (0.4 ≤ y ≤ 1)
The thermal conversion of chemically delithiated layered Li 0.5 Ni 1-y Mn y O 2 (0.2 ≤ y ≤ 0.5) into spinel-like LiNi 2-y Mn y O 4 (0.4 ≤ y ≤ 1) has been systematically investigated. The formed spinel-like phases are metastable and cannot be accessed by a conventional high-temperature solid-state method. The layered-to-spinel transformation mechanism has been studied by the Rietveld refinement of in situ neutron diffraction as a function of temperature (25–300 °C). In particular, the ionic diffusion of Li and M ions is quantified at different temperatures. Electrochemistry of the metastable spinel-like phases obtained has been studied in lithium-ion cells. A bond valence sum map has been performed to understand the ionic diffusion of lithium ions in the Ni-rich layered, spinel, and rock-salt structures. The study can aid the understanding of the possible phases that could be formed during the cycling of Ni-rich layered oxide cathodes.
36 MATERIALS SCIENCE↗
Spin Stripe Order in a Square Planar Trilayer Nickelate.
Trilayer nickelates, which exhibit a high degree of orbital polarization combined with an electron count (d(8.67)) corresponding to overdoped cuprates, have been identified as a promising candidate platform for achieving high-T-c superconductivity. One such material, La4Ni3O8, undergoes a semiconductor-insulator transition at similar to 105 K, which was recently shown to arise from the formation of charge stripes. However, an outstanding issue has been the origin of an anomaly in the magnetic susceptibility at the transition and whether it signifies the formation of spin stripes akin to single layer nickelates. Here we report single crystal neutron diffraction measurements (both polarized and unpolarized) that establish that the ground state is indeed magnetic. The ordering is modeled as antiferromagnetic spin stripes that are commensurate with the charge stripes, the magnetic ordering occurring in individual trilayers that are essentially uncorrelated along the crystallographic c axis. A comparison of the charge and spin stripe order parameters reveals that, in contrast to single-layer nickelates such as La2-xSrxNiO4 as well as related quasi-2D oxides including manganites, cobaltates, and cuprates, these orders uniquely appear simultaneously, thus demonstrating a stronger coupling between spin and charge than in these related low-dimensional correlated oxides.
Zhang, Junjie↗
Identifying the Distribution of Al 3+ in LiNi 0.8 Co 0.15 Al 0.05 O 2
The doping of Al into layered Li transition metal (TM) oxide cathode materials, LiTMO 2 , is known to improve the structural and thermal stability, although the origin of the enhanced properties is not well understood. The effect of aluminum doping on layer stabilization has been investigated using a combination of techniques to measure the aluminum distribution in layered LiNi 0.8 Co 0.15 Al 0.05 O 2 (NCA) over multiple length scales with 27 Al and 7 Li MAS NMR, local electrode atom probe (APT) tomography, X-ray and neutron diffraction, DFT, and SQUID magnetic susceptibility measurements. APT ion maps show a homogenous distribution of Ni, Co, Al and O 2 throughout the structure at the single particle level in agreement with the high-temperature phase diagram. 7 Li and 27 Al NMR indicates that the Ni 3+ ions undergo a dynamic Jahn-Teller (JT) distortion. 27 Al NMR spectra indicate that the Al reduces the strain associated with the JT distortion, by preferential electronic ordering of the JT long bonds directed toward the Al 3+ ion. The ability to understand the complex atomic and orbital ordering around Al 3+ demonstrated in the current method will be useful for studying the local environment of Al 3+ in a range of transition metal oxide battery materials.
27Al NMR↗
Transition from the twinning induced plasticity to the γ-ε transformation induced plasticity in a high manganese steel
Neutron-diffraction investigation on the deformation of a Fe-18Mn-3Si-0.6C-0.4Al steel reveals that the twinning is mainly dominant at a stress below 900 MPa, above which the twinning behavior is largely outweighed by phase transformation from the face-centered-cubic (FCC) γ-austenite to the hexagonal-close-packed (HCP) ε-martensite. In the deformed grains, the distribution of ε-martensite is parallel with the twin boundary. Both the well-known {111} γ //{0001} ε relationship and an additional {111} γ //{11–21} ε orientation relation were identified. After the phase transformation, both phases deformed further with the lattice rotating around an axis perpendicular to the tensile direction. Transition from the twinning dominant behavior to the phase transformation induced plasticity effect is explained by the grain orientation dependence of the effective stacking fault energy (ESFE). An asymmetric and inverse relationship between the width of stacking faults (SF) and the ESFE is obtained from the density functional theory (DFT). The tensile stress always increases proportionally with the SF width in the twinning favorable grains and thus a decreasing ESFE. The replacement of twinning activities by phase transformation could be due to both the nucleation site of ε-martensite at the SF of the twin boundary and the decrease of the ESFE in grains which originally favors the twinning.
Materials Science↗
Pressure dependence of the magnetic ground state in CePtSi 2
CePtSi 2 was reported to exhibit an antiferromagnetic order below T*=1.8 K at ambient pressure, a valence state change at ~1.2 GPa, and superconductivity in the range between 1.4 and 2.1 GPa with a maximum transition temperature of 0.14 K [T. Nakano et al., Phys. Rev. B 79, 172507 (2009)]. We have performed polycrystalline and single-crystal neutron diffraction experiments to determine the magnetic structure under ambient and high pressures. We found incommensurate magnetic peaks with a magnetic propagation vector of (0.32,0,0.11) at ambient pressure below T SDW ~ 1.25 K. Those magnetic peaks originate from a spin-density-wave order with the easy axis along the c axis and an averaged ordered moment of 0.45(5) μB , suggesting that there may be an intermediate phase between T* and T SDW . Applying pressures, the magnetic propagation vector shows no change and the magnetic order disappears around 1.0 GPa, which is much lower than the critical pressure for the superconducting phase. The results suggest that other than magnetic fluctuations may play a primary role in the superconducting pairing mechanism.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Structural and magnetic phase transitions in CeCu 6 - x T x ( T = Ag , Pd )
The structural and the magnetic properties of CeCu6-xAgx (0≤x≤0.85) and CeCu6-xPdx (0≤x≤0.4) have been studied using neutron diffraction, resonant ultrasound spectroscopy (RUS), x-ray diffraction measurements, and first principles calculations. The structural and magnetic phase diagrams of CeCu6-xAgx and CeCu6-xPdx as a function of Ag/Pd composition are reported. The end member, CeCu6, undergoes a structural phase transition from an orthorhombic (Pnma) to a monoclinic (P21/c) phase at 240 K. In CeCu6-xAgx, the structural phase transition temperature (Ts) decreases linearly with Ag concentration and extrapolates to zero at xS ≈0.1. The structural transition in CeCu6-xPdx remains unperturbed with Pd substitution within the range of our study. The lattice constant b slightly decreases with Ag/Pd doping, whereas a and c increase with an overall increase in the unit cell volume. Both systems, CeCu6-xAgx and CeCu6-xPdx, exhibit a magnetic quantum critical point (QCP), at x≈0.2 and x≈0.05, respectively. Near the QCP, long range antiferromagnetic ordering takes place at an incommensurate wave vector (δ10 δ2), where δ1~0.62,δ2~0.25,x=0.125 for CeCu6-xPdx and δ1~0.64,δ2~0.3,x=0.3 for CeCu6-xAgx. The magnetic structure consists of an amplitude modulation of the Ce moments which are aligned along the c axis of the orthorhombic unit cell.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Structural and Crystal Chemical Properties of Alkali Rare-earth Double Phosphates
When appropriately activated, alkali rare-earth double phosphates of the form: M 3 RE(PO 4 ) 2 (where M denotes an alkali metal and RE represents either a rare-earth element or Y or Sc) are of interest for use as inorganic scintillators for radiation detection at relatively long optical emission wavelengths. These compounds exhibit layered crystal structures whose symmetry properties depend on the relative sizes of the rare-earth and alkali-metal cations. Single-crystal X-ray and powder neutron diffraction methods were used here to refine the structures of the series of rare-earth double phosphate compounds: K 3 RE(PO 4 ) 2 with RE = Lu, Er, Ho, Dy, Gd, Nd, Ce, plus Y and Sc - as well as the compounds: A 3 Lu(PO 4 ) 2 , with A = Rb, and Cs. The double phosphate K 3 Lu(PO 4 ) 2 was reported and structurally refined previously. This material had a hexagonal unit cell at room temperature with the Lu ion six-fold coordinated with oxygen atoms of the surrounding phosphate groups. Additionally two lower-temperature phases were observed for K 3 Lu(PO 4 ) 2 . The first phase transition to a monoclinic P21/m phase occurred at ~230 K, and the Lu ion retained its six-fold coordination. The second K 3 Lu(PO 4 ) 2 phase transition occurred at ~130 K. The P21/m space group symmetry was retained, however, one of the phosphate groups rotated to increase the oxygen coordination number of Lu from six to seven. This structure then became isostructural with the room-temperature form of the compound K 3 Yb(PO 4 ) 2 reported here that also exhibits an additional high-temperature phase which occurs at T = 120 °C with a transformation to hexagonal P-3 space group symmetry and a Yb-ion coordination number reduction from seven to six. This latter result was confirmed using EXAFS. The single-crystal growth methods structural systematics, and thermal expansion properties of the present series of alkali rare-earth double phosphates, as determined by X-ray and neutron diffraction methods, are treated here.
36 MATERIALS SCIENCE↗
Near room temperature magnetodielectric consequence in (Li, Ti) doped NiO ceramic
In the quest for high-k dielectrics with decent magnetodielectric (MD) response, ball-milled processed (Li, Ti) doped NiO ceramics have been evaluated by various experimental techniques. Magnetic properties in these ceramics manifest with a pronounced anomaly appearing at ∼260 K, suggesting ferrimagnetic phase (related to cluster magnetism) and co-existence with a glassy-like antiferromagnetic phase at ∼7 K. Room temperature neutron diffraction pattern shows the existence of short-range magnetic correlations. In the magnetically ordered state below 250 K, the magnetic structure is found to be phase coexistence of G-type antiferromagnet and ferrimagnet. Impedance spectroscopy measurements over a wide temperature range can be perfectly described with appropriate microstructural model (internal barrier layer capacitor), based on domain and domain boundary relaxations, justifying the enhancement of the dielectric response. The low-temperature (T < 100 K) dielectric relaxation is polaronic in nature, associated with the charge ordering of a mixed valence states of Ti ions (co-existence of Ti{sup 3+} and Ti{sup 4+}). Finally, our investigations in external magnetic fields up to 15 T reveal the occurrence of negative MD effect near room temperature. This intriguing intrinsic feature has been understood by the mechanism of charge-hopping-mediated MD effects.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Quantitative investigation of the short-range magnetic correlations in the candidate quantum spin liquid NaYbO 2
Here, we present a neutron diffraction study of NaYbO 2 , a candidate quantum spin-liquid (QSL) compound hosting a geometrically frustrated triangular lattice of magnetic Yb 3+ ions. We observe diffuse magnetic scattering that persists to at least 20 K, demonstrating the presence of short-range magnetic correlations in this system up to a relatively high-energy scale. Using a reverse Monte Carlo and magnetic pair distribution function analysis, we confirm the predominant antiferromagnetic nature of these correlations and show that the diffuse scattering data can be well described by noninteracting layers of Heisenberg or XY spins on the triangular lattice. We rule out Ising spins and short-range-ordered stripe or 120° phases as candidate ground states of NaYbO 2 . These results are consistent with a possible QSL ground state in NaYbO 2 and showcase the benefit of a combined reciprocal- and real-space analysis of materials with short-range magnetic correlations.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Hydrogen Bonding Analysis of Structural Transition-Induced Symmetry Breaking and Spin Splitting in a Hybrid Perovskite Employing a Synergistic Diffraction-DFT Approach
Two-dimensional (2D) hybrid organic–inorganic perovskites (HOIPs) offer an outstanding opportunity for spin-related technologies owing in part to their tunable structural symmetry breaking and distortions driven by organic–inorganic hydrogen (H) bonds. However, understanding how H-bonds tailor inorganic symmetry and distortions and therefore enhance spin splitting for more effective spin manipulation remains imprecise due to challenges in measuring H atom positions using X-ray diffraction. Here, we report a thermally induced structural transition (at ~209 K) for a 2D HOIP, (2-BrPEA) 2 PbI 4 [2-BrPEA = 2-(2-bromophenyl)ethylammonium], which induces inversion asymmetry and a strong spin splitting (ΔE > 30 meV). While X-ray diffraction generally establishes heavy atom coordinates, we utilize neutron diffraction for accurate H atom position determination, demonstrating that the structural transition-induced rearrangement of H-bonds with distinct bond strengths asymmetrically shifts associated iodine atom positions. Further, consequences of this shift include an increased structural asymmetry, an enhanced difference between adjacent interoctahedra distortions (i.e., Pb–I–Pb bond angles), and therefore significant spin splitting. We further show that H-only density-functional theory (DFT) relaxation of the X-ray structure shifts H atoms to positions that are consistent with the neutron experimental data, validating a convenient pathway to more generally improve upon HOIP H-bonding analyses derived from quicker/less-expensive X-ray data.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗