Research on the optical spectra, g factors and defect structures for two tetragonal Y²+ centers in the irradiated CaF₂: Y crystal.

PubMed

Zheng, Wen-Chen; Mei, Yang; Yang, Yu-Guang; Liu, Hong-Gang

2012-11-01

Based on the defect models that the tetragonal Y(2+) (1) center in the irradiated CaF(2): Y crystal is due to Y(2+) at Ca(2+) site associated with a nearest interstitial F(-) ion along C(4) axis and the tetragonal Y(2+) (2) center is Y(2+) at Ca(2+) site where the tetragonal distortion is caused by the static Jahn-Teller effect, the two optical spectral bands and anisotropic g factors for both tetragonal Y(2+) centers are calculated. The calculations are made by using two methods based on the cluster approach, one is the complete diagonalization (of energy matrix) method (CDM) and another is the perturbation theory method (PTM). The calculated results for each Y(2+) center from CDM and PTM coincide and show reasonable agreement with the experimental values. The calculated isotropic g factor for Y(2+) (2) center at higher temperature owing to the dynamical Jahn-Teller effect is also consistent with the observed value. The defect structures (i.e., tetragonal distortion) of the two Y(2+) centers are obtained from the calculation. It appears that both theoretical methods can be applied to explain the optical and EPR data, to study the defect model and to determine the defect structures for d(1) ions in crystals. Copyright © 2012 Elsevier B.V. All rights reserved.

Giant magnetostriction in nanoheterogeneous Fe-Al alloys

NASA Astrophysics Data System (ADS)

Han, Yongjun; Wang, Hui; Zhang, Tianli; He, Yangkun; Jiang, Chengbao

2018-02-01

As a potential magnetostrictive material, Fe-Al alloys exhibit excellent mechanical properties, low cost, and moderate magnetostriction, but the magnetostriction mechanism is still a mystery. Here, we elucidate the structural origin of magnetostriction in Fe-Al alloys and further improve the magnetostriction five-fold via Tb doping. Nanoinclusions with a size of 3-5 nm were found dispersed in the A2 matrix in Fe82Al18 ribbons. The structure of the nanoinclusions is identified to be tetragonally modified-D03 (L60), which are considered to create the tetragonal distortion of the matrix, leading to the enhanced magnetostriction. Furthermore, a drastic enhancement of the magnetostriction up to 5 times was achieved by trace Tb doping (0.2 at. %). Synchrotron X-ray diffraction directly revealed the increased tetragonal distortion of the matrix caused by these Tb dopants. The results further enrich the heterogeneous magnetostriction and guide the development of magnetostrictive materials.

Theoretical investigations of the local distortion and spectral properties for VO2+ in SiO2 Glass

NASA Astrophysics Data System (ADS)

Li, Mu-Neng; Zhang, Zhi-Hong; Wu, Shao-Yi

2017-11-01

The local distortions and the spin Hamiltonian parameters g factors g∥, g⊥ and the hyperfine structure constants A∥ and A⊥ for isolated vanadyl ions VO2+ doped in SiO2 glass at 700°C are theoretically investigated from the perturbation formulas of these parameters for a 3d1 ion in tetragonally compressed octahedra. In these formulas, the relationships between local structure of VO2+ ions center and the tetragonal crystal field parameters are established. As a result, the distortion of the ligand octahedron is attributed to the strong axial crystal-fields associated with the short V4+-O2- bond due to the strong V=O bonding in the silica matrix. The theoretical spin Hamiltonian parameters obtained in this work show reasonable agreement with the experimental data.

Strain Accommodation By Facile WO6 Octahedral Distortion and Tilting During WO3 Heteroepitaxy on SrTiO3(001)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Du, Yingge; Gu, Meng; Varga, Tamas

2014-08-27

In this paper, we show that compared to other BO6 octahedra in ABO3 structured perovskite oxides, the WO6 octahedra in tungsten trioxide (WO3) can withstand a much larger degree of distortion and tilting to accommodate interfacial strain, which in turn strongly impact the nucleation, structure, and defect formation during the epitaxial growth of WO3 on SrTiO3(001). A meta-stable tetragonal phase can be stabilized by epitaxy and a thickness dependent phase transition (tetragonal to monoclinic) is observed. In contrast to misfit dislocations to accommodate the interfacial stain, the facial WO6 octahedral distortion and tilting give rise to three types of planarmore » defects that affect more than 15 monolayers from the interface. These atomically resolved, unusual interfacial defects may significantly alter the electronic, electrochromic, and mechanical properties of the epitaxial films.« less

Absence of metastable states in strained monoatomic cubic crystals.

NASA Astrophysics Data System (ADS)

Aguayo, Aarón; Mehl, Michael L.; de Coss, Romeo

2005-03-01

The Bain path distortion of a metal with an fcc (bcc) ground state toward the bcc (fcc) structure initially requires an increase in energy, but at some point along the Bain path the energy will again decrease until a local minimum is reached. We have studied the tetragonal distortion (Bain path) of monoatomic cubic crystals, using a combination of parametrized tight-binding and first-principles linearized augmented plane wave calculations. We show that this local minimum is unstable with respect to an elastic distortion, except in the rare case that the minimum is at the bcc (fcc) point on the Bain path. This shows that body-centered-tetragonal phases of these materials, which have been seen in epitaxially grown thin films, must be stabilized by the substrate and cannot be freestanding films. This work was partially supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

Fourfold symmetric anisotropic magnetoresistance in half-metallic Co2MnSi Heusler alloy thin films

NASA Astrophysics Data System (ADS)

Oogane, Mikihiko; McFadden, Anthony P.; Kota, Yohei; Brown-Heft, Tobias L.; Tsunoda, Masakiyo; Ando, Yasuo; Palmstrøm, Chris J.

2018-06-01

In this study, we systematically investigated the anisotropic magnetoresistance (AMR) effect in half-metallic Co2MnSi Heusler alloy films epitaxially grown by molecular beam epitaxy. The fourfold symmetric AMR was observed in the temperature range of 25–275 K. In addition, the films exhibited a marked change in twofold symmetric AMR below 100 K. This specific temperature dependence of the AMR effect in Co2MnSi films can be caused by the tetragonal crystal field because of the distortion of the lattice at low temperatures. The influence of tetragonal distortion on both the AMR effect and half-metallicity is also discussed by first-principles calculations.

New mechanism of structuring associated with the quasi-merohedral twinning by an example of Ca{sub 1–x}La{sub x}F{sub 2+x} ordered solid solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maksimov, S. K., E-mail: maksimov-sk@comtv.ru; Maksimov, K. S., E-mail: kuros@rambler.ru; Sukhov, N. D.

Merohedry is considered an inseparable property of atomic structures, and uses for the refinement of structural data in a process of correct determination of structure of compounds. Transformation of faulty structures stimulated by decreasing of systemic cumulative energy leads to generation of merohedral twinning type. Ordering is accompanied by origin of antiphase domains. If ordering belongs to the CuAu type, it is accompanied by tetragonal distortions along different (100) directions. If a crystal consists of mosaic of nanodimensional antiphase domains, the conjugation of antiphase domains with different tetragonality leads to monoclinic distortions, at that, conjugated domains are distorted mirrorly. Similarmore » system undergoes further transformation by means of quasi-merohedral twinning. As a result of quasi-merohedry, straight-lines of lattices with different monoclinic distortions are transformed into coherent lattice broken-lines providing minimization of the cumulative energy. Structuring is controlled by regularities of the self-organization. However stochasticity of ordering predetermines the origin areas where few domains with different tetragonality contact which leads to the origin of faulty fields braking regular passage of structuring. Resulting crystal has been found structurally non-uniform, furthermore structural non-uniformity permits identifying elements and stages of a process. However there is no precondition preventing arising the origin of homogenous states. Effect has been revealed in Ca{sub 1–x}La{sub x}F{sub 2+x} solid solution, but it can be expected that distortions of regular alternation of ions similar to antiphase domains can be obtained in non-equilibrium conditions in compounds and similar effect of the quasi-merohedry can falsify results of structural analysis.« less

Transverse anisotropic magnetoresistance effects in pseudo-single-crystal γ'-Fe4N thin films

NASA Astrophysics Data System (ADS)

Kabara, Kazuki; Tsunoda, Masakiyo; Kokado, Satoshi

2016-05-01

Transverse anisotropic magnetoresistance (AMR) effects, for which magnetization is rotated in an orthogonal plane to the current direction, were investigated at various temperatures, in order to clarify the structural transformation from a cubic to a tetragonal symmetry in a pseudo-single-crystal Fe4N film, which is predicted from the usual in-plane AMR measurements by the theory taking into account the spin-orbit interaction and crystal field splitting of 3d bands. According to a phenomenological theory of AMR, which derives only from the crystal symmetry, a cos 2θ component ( C2 tr ) exists in transverse AMR curves for a tetragonal system but does not for a cubic system. In the Fe4N film, the C2 tr shows a positive small value (0.12%) from 300 K to 50 K. However, the C2 t r increases to negative value below 50 K and reaches to -2% at 5 K. The drastic increasing of the C2 tr demonstrates the structural transformation from a cubic to a tetragonal symmetry below 50 K in the Fe4N film. In addition, the out-of-plane and in-plane lattice constants (c and a) were precisely determined with X-ray diffraction at room temperature using the Nelson-Riely function. As a result, the positive small C2 t r above 50 K is attributed to a slightly distorted Fe4N lattice (c/a = 1.002).

Electron paramagnetic resonance spectra of CdO-Al2O3-Bi2O3-B2O3 quaternary glasses containing VO2+ ions

NASA Astrophysics Data System (ADS)

Lalithaphani, A. V.; Srinivas, B.; Hameed, Abdul; Chary, M. Narasimha; Shareefuddin, Md.

2018-04-01

Borate glasses containing different concentrations of heavy metal oxide (CdO) with 2mol% of V2O5 as the paramagnetic probe were prepared by the conventional melt quenching technique. The prepared glasses were characterized by XRD to confirm the amorphous nature. EPR and Optical absorption studies were carried out at room temperature. EPR spectra of these glass samples were recorded at X-band frequency with 100 kHz field modulation at room temperature. From the EPR spectra the spin-Hamiltonian parameters were evaluated. The spin-Hamiltonian parameter values indicated that g|| < g┴ < ge [=2.0023] and A∥︀ > A┴. This suggests that VO2+ ions are present in octahedral sites with tetragonal compression and belong to C4v symmetry with dxy being the ground state. The measure of tetragonal distortion (Δg∥︀/Δg┴)varies non-linearly with glass composition indicating change in tetragonal distortion. The covalency rates were estimated. The number of spins participating in the resonance [N] and susceptibility (χ) values were also evaluated.

Correlation Between the Microstructural Defects and Residual Stress in a Single Crystal Nickel-Based Superalloy During Different Creep Stages

NASA Astrophysics Data System (ADS)

Mo, Fangjie; Wu, Erdong; Zhang, Changsheng; Wang, Hong; Zhong, Zhengye; Zhang, Jian; Chen, Bo; Hofmann, Michael; Gan, Weimin; Sun, Guangai

2018-03-01

The present work attempts to reveal the correlation between the microstructural defects and residual stress in the single crystal nickel-based superalloy, both of which play the significant role on properties and performance. Neutron diffraction was employed to investigate the microstructural defects and residual stresses in a single crystal (SC) nickel-based superalloy, which was subjected to creeping under 220 MPa and 1000 °C for different times. The measured superlattice and fundamental lattice reflections confirm that the mismatch and tetragonal distortions with c/a > 1 exist in the SC superalloy. At the initially unstrained state, there exists the angular distortion between γ and γ' phases with small triaxial compressive stresses, ensuring the structural stability of the superalloy. After creeping, the tetragonal distortion for the γ phase is larger than that for the γ' phase. With increasing the creeping time, the mismatch between γ and γ' phases increases to the maximum, then decreases gradually and finally remains unchanged. The macroscopic residual stress shows a similar behavior with the mismatch, indicating the correlation between them. Based on the model of shear and dislocations, the evolution of microstructural defects and residual stress are reasonably explained. The effect of shear is dominant at the primary creep stage, which greatly enlarges the mismatch and the residual stress. The dislocations weaken the effect of shear for the further creep stage, resulting in the decrease of the mismatch and relaxation of the residual stress. Those findings add some helpful understanding into the microstructure-performance relationship in the SC nickel-based superalloy, which might provide the insight to materials design and applications.

Theoretical studies of the dependence of EPR parameters on local structure for the tetragonal Er(3+) centres in YVO4 and ScVO4.

PubMed

Chai, Rui-Peng; Hao, Dan-Hui; Kuang, Xiao-Yu; Liang, Liang

2015-11-05

The dependences of the EPR parameters on the local distortion parameters Δθ and ΔR as well as the crystal-field parameters have been studied by diagonalizing the 364×364 complete energy matrices for a tetragonal Er(3+) centre in the YVO4 and ScVO4 crystals. The results show that the local distortion angle Δθ and the fourth-order crystal-field parameter Ā4 are most sensitive to the EPR g-factors g// and g⊥, whereas the local distortion length ΔR and the second-order parameter Ā2 are less sensitive to the g-factors. Furthermore, we found that the abnormal EPR g-factors for the Er(3+) ion in the ScVO4 may be ascribed to the stronger nephelauxetic effect and covalent bonding effect, as a result of an expanded local distortion for the Er(3+) centre in the ScVO4 crystal. Simultaneously, the contributions of the J-J mixing effects from the terms of excited states to the EPR parameters have been evaluated quantitatively. Copyright © 2015 Elsevier B.V. All rights reserved.

High pressure synthesis, crystal growth and magnetic properties of TiOF

NASA Astrophysics Data System (ADS)

Cumby, J.; Burchell, M. B.; Attfield, J. P.

2018-06-01

Polycrystalline samples of TiOF have been prepared at 1300 °C and 8 GPa, with small single crystals grown at the same conditions. The crystal structure remains tetragonal rutile-type down to at least 90 K (space group P42/mnm, a = 4.6533 (2) Å and c = 3.0143 (2) Å at 90 K) and the Ti(O,F)6 octahedra are slightly compressed, consistent with Jahn-Teller distortion of 3d1 Ti3+. Diffuse scattering reveals disordered structural correlations that may arise from local cis-order of oxide anions driven by covalency. TiOF is paramagnetic down to 5 K and observation of a small paramagnetic moment and a substantial Pauli term indicates that the d-electrons are partially delocalised.

Tetragonal distortions of some tetragonal Cr 3+ centers in fluoroperovskite ABF 3 crystals

NASA Astrophysics Data System (ADS)

Zhou, Qing; Wu, Hong-Ye; Wu, Xiao-Xuan; Zheng, Wen-Chen

2006-07-01

The tetragonal distortions [characterized by the displacement Δ R of the F - ion intervening in Cr 3+ and V B (B 2+ vacancy) or M + ion in B 2+ site] for Cr 3+-V B and Cr 3+-Li + centers in Cr 3+-doped fluoroperovskites KBF 3 (B = Mg, Zn) and ACdF 3 (A = K, Rb, Cs) and also for Cr 3+-Na + center in KZnF 3 have been studied by calculating the EPR parameters D, g|| and g⊥ from the crystal-field theory. From the studies, an interesting trend is suggested, i.e., when the size of the co-doped monovalent impurity M + in the nearest neighbor B 2+ site is comparable to that of the replaced B 2+ ion, the displacement Δ R of the intervening F - ion in Cr 3+-M + center is smaller than that in Cr 3+-V B center and if the M + iron is much smaller or much larger than that of the replaced B 2+ ion, the displacement Δ R in Cr 3+-M + center is greater than that in Cr 3+-V B center. The causes of the trend are discussed.

Tetragonal distortions of some tetragonal Cr3+ centers in fluoroperovskite ABF3 crystals.

PubMed

Zhou, Qing; Wu, Hong-Ye; Wu, Xiao-Xuan; Zheng, Wen-Chen

2006-07-01

The tetragonal distortions [characterized by the displacement DeltaR of the F(-) ion intervening in Cr(3+) and V(B) (B(2+) vacancy) or M(+) ion in B(2+) site] for Cr(3+)-V(B) and Cr(3+)-Li(+) centers in Cr(3+)-doped fluoroperovskites KBF(3) (B=Mg, Zn) and ACdF(3) (A=K, Rb, Cs) and also for Cr(3+)-Na(+) center in KZnF(3) have been studied by calculating the EPR parameters D, g(parallel) and g(perpendicular) from the crystal-field theory. From the studies, an interesting trend is suggested, i.e., when the size of the co-doped monovalent impurity M(+) in the nearest neighbor B(2+) site is comparable to that of the replaced B(2+) ion, the displacement DeltaR of the intervening F(-) ion in Cr(3+)-M(+) center is smaller than that in Cr(3+)-V(B) center and if the M(+) iron is much smaller or much larger than that of the replaced B(2+) ion, the displacement DeltaR in Cr(3+)-M(+) center is greater than that in Cr(3+)-V(B) center. The causes of the trend are discussed.

Role of lattice distortion on diffuse phase transition temperatures in Bi0.5Na0.5TiO3-BaTiO3 [BNBTO] solid solutions

NASA Astrophysics Data System (ADS)

Pradhan, Lagen Kumar; Pandey, Rabichandra; Kumar, Sunil; Supriya, Sweety; Kar, Manoranjan

2018-04-01

Effect of lattice distortion on diffuse phase transition in BNBTO solid solutions near Morphotropic phase boundary (MPB) has been investigated. Solid solutions of (Bi0.5Na0.5)1-xBaxTiO3 (with mole % of x= 0.04, 0.05, 0.06, 0.07 and 0.08) were prepared by the planetary ball mill method in ethanol medium. Rietveld refinement technique with rhombohedral (R3c) and tetragonal (P4bm) crystal symmetry has been employed for structural as well as phase analysis of the solid solutions. Both rhombohedral and tetragonal lattice distortion (c/a) tends toward the pseudo-cubic crystal symmetry with the increase of mole fraction of Ba2+ near MPB (x= 6 mole %). Also, the average crystallite size and grain size decrease with increase of mole fraction of Ba2+ in BNT ceramic are due to larger ionic radius of Ba2+ and grain boundary pinning process in the solid solutions respectively. Additionally, depolarization temperature (Td) and maximum temperature (Tm) reduces due to the lattice distortion of both the phases in BNBTO solid solutions, which is explained extensively. Significant increase of dielectric constant has been observed near MPB composition (x=6%) in BNBTO solid solutions.

Half-metallicity and tetragonal distortion in semi-Heusler alloy FeCrSe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, H. M., E-mail: smilehhm@163.com; Luo, S. J.; Yao, K. L.

2014-01-28

Full-potential linearized augmented plane wave methods are carried out to investigate the electronic structures and magnetic properties in semi-Heusler alloy FeCrSe. Results show that FeCrSe is half-metallic ferromagnet with the half-metallic gap 0.31 eV at equilibrium lattice constant. Calculated total magnetic moment of 2.00μ{sub B} per formula unit follows the Slater-Pauling rule quite well. Two kinds of structural changes are used to investigate the sensitivity of half-metallicity. It is found that the half-metallicity can be retained when lattice constant is changed by −4.56% to 3.52%, and the results of tetragonal distortion indicate the half-metallicity can be kept at the range ofmore » c/a ratio from 0.85 to 1.20. The Curie temperature, cohesive energy, and heat of formations of FeCrSe are also discussed.« less

Effect of epitaxial strain on ferroelectric polarization in multiferroic BiFeO3 films

NASA Astrophysics Data System (ADS)

Kim, Dae Ho; Lee, Ho Nyung; Biegalski, Michael D.; Christen, Hans M.

2008-01-01

Multiferroic BiFeO3 epitaxial films with thicknesses ranging from 40to960nm were grown by pulsed laser deposition on SrTiO3 (001) substrates with SrRuO3 bottom electrodes. X-ray characterization shows that the structure evolves from angularly distorted tetragonal with c /a≈1.04 to more bulklike distorted rhombohedral (c/a≈1.01) as the strain relaxes with increasing thickness. Despite this significant structural evolution, the ferroelectric polarization along the body diagonal of the distorted pseudocubic unit cells, as calculated from measurements along the normal direction, barely changes.

Thermoelectric properties of n and p-type cubic and tetragonal XTiO3 (X = Ba,Pb): A density functional theory study

NASA Astrophysics Data System (ADS)

Rahman, Gul; Rahman, Altaf Ur

2017-12-01

Thermoelectric properties of cubic (C) and tetragonal (T) BaTiO3 (BTO) and PbTiO3 (PTO) are investigated using density functional theory together with semiclassical Boltzmann's transport theory. Both electron and hole doped BTO and PTO are considered in 300-500 K temperature range. We observed that C-BTO has larger power factor(PF) when doped with holes, whereas n-type carrier concentration in C-PTO has larger PF. Comparing both BTO and PTO, C-PTO has larger figure of merit ZT. Tetragonal distortion reduces the Seebeck coefficient S in n-doped PTO, and the electronic structures revealed that such reduction in S is mainly caused by the increase in the optical band gaps (Γ - Γ and Γ-X).

Temperature-induced local and average structural changes in BaTiO3-xBi(Zn1/2Ti1/2)O3 solid solutions: The origin of high temperature dielectric permittivity

NASA Astrophysics Data System (ADS)

Hou, Dong; Usher, Tedi-Marie; Zhou, Hanhan; Raengthon, Natthaphon; Triamnak, Narit; Cann, David P.; Forrester, Jennifer S.; Jones, Jacob L.

2017-08-01

The existence of local tetragonal distortions is evidenced in the BaTiO3-xBi(Zn1/2Ti1/2)O3 (BT-xBZT) relaxor dielectric material system at elevated temperatures. The local and average structures of BT-xBZT with different compositions are characterized using in situ high temperature total scattering techniques. Using the box-car fitting method, it is inferred that there are tetragonal polar clusters embedded in a non-polar pseudocubic matrix for BT-xBZT relaxors. The diameter of these polar clusters is estimated as 2-3 nm at room temperature. Sequential temperature series fitting shows the persistence of the tetragonal distortion on the local scale, while the average structure transforms to a pseudocubic paraelectric phase at high temperatures. The fundamental origin of the temperature stable permittivity of BT-xBZT and the relationship with the unique local scale structures are discussed. This systematic structural study of the BT-xBZT system provides both insight into the nature of lead-free perovskite relaxors, and advances the development of a wide range of electronics with reliable high temperature performance.

Temperature-induced local and average structural changes in BaTiO 3- xBi(Zn 1/2Ti 1/2)O 3 solid solutions: The origin of high temperature dielectric permittivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hou, Dong; Usher, Tedi -Marie; Zhou, Hanhan

The existence of local tetragonal distortions is evidenced in the BaTiO 3–xBi(Zn 1/2Ti 1/2)O 3 (BT–xBZT) relaxor dielectric material system at elevated temperatures. The local and average structures of BT-xBZT with different compositions are characterized using in situ high temperature total scattering techniques. Using the box-car fitting method, it is inferred that there are tetragonal polar clusters embedded in a non-polar pseudocubic matrix for BT-xBZT relaxors. The diameter of these polar clusters is estimated as 2–3 nm at room temperature. Sequential temperature series fitting shows the persistence of the tetragonal distortion on the local scale, while the average structure transformsmore » to a pseudocubic paraelectric phase at high temperatures. The fundamental origin of the temperature stable permittivity of BT-xBZT and the relationship with the unique local scale structures are discussed. This systematic structural study of the BT-xBZT system provides both insight into the nature of lead-free perovskite relaxors, and advances the development of a wide range of electronics with reliable high temperature performance.« less

Temperature-induced local and average structural changes in BaTiO 3- xBi(Zn 1/2Ti 1/2)O 3 solid solutions: The origin of high temperature dielectric permittivity

DOE PAGES

Hou, Dong; Usher, Tedi -Marie; Zhou, Hanhan; ...

2017-08-11

The existence of local tetragonal distortions is evidenced in the BaTiO 3–xBi(Zn 1/2Ti 1/2)O 3 (BT–xBZT) relaxor dielectric material system at elevated temperatures. The local and average structures of BT-xBZT with different compositions are characterized using in situ high temperature total scattering techniques. Using the box-car fitting method, it is inferred that there are tetragonal polar clusters embedded in a non-polar pseudocubic matrix for BT-xBZT relaxors. The diameter of these polar clusters is estimated as 2–3 nm at room temperature. Sequential temperature series fitting shows the persistence of the tetragonal distortion on the local scale, while the average structure transformsmore » to a pseudocubic paraelectric phase at high temperatures. The fundamental origin of the temperature stable permittivity of BT-xBZT and the relationship with the unique local scale structures are discussed. This systematic structural study of the BT-xBZT system provides both insight into the nature of lead-free perovskite relaxors, and advances the development of a wide range of electronics with reliable high temperature performance.« less

Room Temperature Monoclinic Phase in BaTiO3 Single Crystals

NASA Astrophysics Data System (ADS)

Denev, Sava; Kumar, Amit; Barnes, Andrew; Vlahos, Eftihia; Shepard, Gabriella; Gopalan, Venkatraman

2010-03-01

BaTiO3 is a well studied ferroelectric material for the last half century. It is well known to show phase transitions to tetragonal, orthorhombic and rhombohedral phases upon cooling. Yet, some old and some recent studies have argued that all these phases co-exist with a second phase with monoclinic distortion. Using optical second harmonic generation (SHG) at room temperature we directly present evidence for such monoclininc phase co-existing with tetragonal phase at room temperature. We observe domains with the expected tetragonal symmetry exhibiting 90^o and 180^o domain walls. However, at points of higher stress at the tips of the interpenetrating tetragonal domains we observe a well pronounced metastable ``staircase pattern'' with a micron-scale fine structure. Polarization studies show that this phase can be explained only by monoclinic symmetry. This phase is very sensitive to external perturbations such as temperature and fields, hence stabilizing this phase at room temperature could lead to large properties' tunability.

Spatially modulated magnetic structure of EuS due to the tetragonal domain structure of SrTiO3

NASA Astrophysics Data System (ADS)

Rosenberg, Aaron J.; Katmis, Ferhat; Kirtley, John R.; Gedik, Nuh; Moodera, Jagadeesh S.; Moler, Kathryn A.

2017-12-01

The combination of ferromagnets with topological superconductors or insulators allows for new phases of matter that support excitations such as chiral edge modes and Majorana fermions. EuS, a wide-bandgap ferromagnetic insulator with a Curie temperature around 16 K, and SrTiO3 (STO), an important substrate for engineering heterostructures, may support these phases. We present scanning superconducting quantum interference device measurements of EuS grown epitaxially on STO that reveal micron-scale variations in ferromagnetism and paramagnetism. These variations are oriented along the STO crystal axes and only change their configuration upon thermal cycling above the STO cubic-to-tetragonal structural transition temperature at 105 K, indicating that the observed magnetic features are due to coupling between EuS and the STO tetragonal structure. We speculate that the STO tetragonal distortions may strain the EuS, altering the magnetic anisotropy on a micron scale. This result demonstrates that local variation in the induced magnetic order from EuS grown on STO needs to be considered when engineering new phases of matter that require spatially homogeneous exchange.

Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO2 under pressure

NASA Astrophysics Data System (ADS)

Casali, R. A.; Lasave, J.; Caravaca, M. A.; Koval, S.; Ponce, C. A.; Migoni, R. L.

2013-04-01

The pressure dependences of the structural, thermoelastic and vibrational properties of SnO2 in its rutile phase are studied, as well as the pressure-induced transition to a CaCl2-type phase. These studies have been performed by means of ab initio (AI) density functional theory calculations using the localized basis code SIESTA. The results are employed to develop a shell model (SM) for application in future studies of nanostructured SnO2. A good agreement of the SM results for the pressure dependences of the above properties with the ones obtained from present and previous AI calculations as well as from experiments is achieved. The transition is characterized by a rotation of the Sn-centered oxygen octahedra around the tetragonal axis through the Sn. This rotation breaks the tetragonal symmetry of the lattice and an orthorhombic distortion appears above the critical pressure Pc. A zone-center phonon of B1g symmetry in the rutile phase involves such rotation and softens on approaching Pc. It becomes an Ag mode which stabilizes with increasing pressure in the CaCl2 phase. This behavior, together with the softening of the shear modulus (C11-C12)/2 related to the orthorhombic distortion, allows a precise determination of a value for Pc. An additional determination is provided by the splitting of the basal plane lattice parameters. Both the AI and the experimentally observed softening of the B1g mode are incomplete, indicating a small discontinuity at the transition. However, all results show continuous changes in volume and lattice parameters, indicating a second-order transition. All these results indicate that there should be sufficient confidence for the future employment of the shell model.

Ferroelectric and paraelectric Ba0.5Sr0.5TiO3 film structure distortions at room temperature and their effects on tunable microwave properties

NASA Astrophysics Data System (ADS)

Alldredge, L. M. B.; Chang, Wontae; Qadri, Syed B.; Kirchoefer, Steven W.; Pond, Jeffrey M.

2007-05-01

Sputter-deposited Ba0.5Sr0.5TiO3 films on (001) MgO were characterized for their dielectric properties with different lattice structures. With varying Ar :O2 ratios during deposition, the films showed either in-plane (ca) tetragonal distortions, significantly affecting the dielectric constant and tunability. The dielectric constant exhibited clear hysteresis with dc bias at room temperature, indicating that the films were ferroelectric. The relationship between the dielectric properties and the distortions was the reverse of that observed in films deposited by pulsed laser deposition. The anisotropic in-plane dielectric behavior can be understood by relating polarization to film distortions and to the presence of permanent dipoles.

Spatially modulated magnetic structure of EuS due to the tetragonal domain structure of SrTiO 3

DOE PAGES

Rosenberg, Aaron J.; Katmis, Ferhat; Kirtley, John R.; ...

2017-12-15

The combination of ferromagnets with topological superconductors or insulators allows for new phases of matter that support excitations such as chiral edge modes and Majorana fermions. EuS, a wide-bandgap ferromagnetic insulator with a Curie temperature around 16K, and SrTiO 3 (STO), an important substrate for engineering heterostructures, may support these phases. We present scanning superconducting quantum interference device measurements of EuS grown epitaxially on STO that reveal micron-scale variations in ferromagnetism and paramagnetism. These variations are oriented along the STO crystal axes and only change their configuration upon thermal cycling above the STO cubic-to-tetragonal structural transition temperature at 105 K,more » indicating that the observed magnetic features are due to coupling between EuS and the STO tetragonal structure. Here, we speculate that the STO tetragonal distortions may strain the EuS, altering the magnetic anisotropy on a micron scale. This result demonstrates that local variation in the induced magnetic order from EuS grown on STO needs to be considered when engineering new phases of matter that require spatially homogeneous exchange.« less

Ferroelectricity of strained SrTiO3 in lithium tetraborate glass-nanocomposite and glass-ceramic

NASA Astrophysics Data System (ADS)

Abdel-Khalek, E. K.; Mohamed, E. A.; Kashif, I.

2018-02-01

Glass-nanocomposite (GNCs) sample of the composition [90Li2B4O7-10SrTiO3] (mol %) was prepared by conventional melt quenching technique. The glassy phase and the amorphous nature of the GNCs sample were identified by Differential thermal analysis (DTA) and X-ray diffraction (XRD) studies, respectively. DTA of the GNCs exhibits sharp and broad exothermic peaks which represent the crystallization of Li2B4O7 and SrTiO3, respectively. The tetragonal Li2B4O7 and tetragonal SrTiO3 crystalline phases in glass-ceramic (GC) were identified by XRD and scanning electron microscopic (SEM). The strain tetragonal SrTiO3 phase in GNCs and GC has been confirmed by SEM. The values of crystallization activation energies (Ec1 and Ec2) for the first and second exothermic peaks are equal to 174 and 1452 kJ/mol, respectively. The Ti3+ ions in tetragonal distorted octahedral sites in GNCs were identified by optical transmission spectrum. GNCs and GC samples exhibit broad dielectric anomalies at 303 and 319 K because of strained SrTiO3 ferroelectric, respectively.

Spatially modulated magnetic structure of EuS due to the tetragonal domain structure of SrTiO 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rosenberg, Aaron J.; Katmis, Ferhat; Kirtley, John R.

The combination of ferromagnets with topological superconductors or insulators allows for new phases of matter that support excitations such as chiral edge modes and Majorana fermions. EuS, a wide-bandgap ferromagnetic insulator with a Curie temperature around 16K, and SrTiO 3 (STO), an important substrate for engineering heterostructures, may support these phases. We present scanning superconducting quantum interference device measurements of EuS grown epitaxially on STO that reveal micron-scale variations in ferromagnetism and paramagnetism. These variations are oriented along the STO crystal axes and only change their configuration upon thermal cycling above the STO cubic-to-tetragonal structural transition temperature at 105 K,more » indicating that the observed magnetic features are due to coupling between EuS and the STO tetragonal structure. Here, we speculate that the STO tetragonal distortions may strain the EuS, altering the magnetic anisotropy on a micron scale. This result demonstrates that local variation in the induced magnetic order from EuS grown on STO needs to be considered when engineering new phases of matter that require spatially homogeneous exchange.« less

Magnetic structure and local lattice distortion in giant negative thermal expansion material Mn3Cu1-xGexN

NASA Astrophysics Data System (ADS)

Iikubo, S.; Kodama, K.; Takenaka, K.; Takagi, H.; Shamoto, S.

2010-11-01

Magnetic and local structures in an antiperovskite system, Mn3Cu1-xGexN, with a giant negative thermal expansion have been studied by neutron powder diffraction measurement. We discuss (1) an importance of an averaged cubic crystal structure and a ΓG5g antiferromagnetic spin structure for the large magneto-volume effect (MVE) in this itinerant electron system, (2) an unique role of a local lattice distortion well described by the low temperature tetragonal structure of Mn3GeN for the broadening of MVE.

Investigations on the Local Structures and the Spin Hamiltonian Parameters for Cu2+ in (90-x)TeO2-10GeO2-xWO3 Glasses

NASA Astrophysics Data System (ADS)

Feng, Chun-Rong; Jian, Jun; Chen, Xiao-Hong; Du, Quan; Wang, Ling

2017-12-01

The local structures and the spin Hamiltonian parameters (SHPs) for Cu2+ in (90-x)TeO2-10GeO2-xWO3 glasses are theoretically investigated at various WO3 concentrations (x=7.5, 15, 22.5 and 30 mol%). Subject to the Jahn-Teller effect, the [CuO6]10- groups are found to experience the small or moderate tetragonal elongation distortions (characterised by the relative tetragonal elongation ratios ρ≈0.35-3.09%) in C4 axis. With only three adjusted coefficients a, b and ω, the relevant model parameters (Dq, k and ρ) are described by the Fourier type and linear functions, respectively, and the measured concentration dependences of the d-d transition bands and SHPs are reproduced. The maximum of g∥ and the minimum of |A∥| at x=15 mol% are illustrated from the abrupt decrease of the copper-oxygen electron cloud admixtures or covalency and the obvious decline of the copper 3d-3s (4s) orbital admixtures due to the decreasing electron cloud density around oxygen ligands spontaneously bonding with Cu2+ and Te4+ (W6+), respectively.

Jahn-Teller distortion of Mn3+-occupied octahedra in red beryl from Utah indicated by optical spectroscopy

NASA Astrophysics Data System (ADS)

Fridrichová, Jana; Bačík, Peter; Ertl, Andreas; Wildner, Manfred; Dekan, Július; Miglierini, Marcel

2018-01-01

Red beryl from Utah is chemically homogeneous and contains only Fe < 0.163, Mn < 0.018, and Mg < 0.016 apfu. Channel sites contain only up to Cs 0.011, K 0.009, Rb 0.004, and Na 0.004 apfu. This suggests only very slight tetrahedral (Cs,K,Rb)Li□-1Be-1 substitution, octahedral Na(Fe2+,Mg)□-1Al-1 substitution can be excluded. Fe and Mn are trivalent as documented by Mössbauer spectroscopy and optical absorption spectroscopy. Red beryl optimized formula is ∼[(Cs,Rb,K)0.02□0.98]Σ1.00□1.00(Al1.79Fe3+0.16Mn3+0.02Ti4+0.02Mg0.01)Σ2.00Be3(Si6O18). Location of Mn3+ was estimated to the octahedral Al3+ site, other choices are improbable due to the bond-length requirements. No Mn3+-induced Jahn-Teller structural distortion was detected due to site symmetry restrictions and small Mn3+ content. However, optical spectroscopy shows broad band at ∼7190 cm-1 assigned to the excited level of the spin-allowed pseudo-tetragonal split E ground state of elongated six-fold Mn3+ coordination. Crystal field calculations indicate that the local Mn3+ environment complies well with crystal chemical expectations for Jahn-Teller distorted Mn3+O6 octahedra.

Substitutional Cd and Cd-Oxygen Vacancy Complexes in ZrO2 and Ce-doped ZrO_2

NASA Astrophysics Data System (ADS)

Zacate, Matthew O.; Karapetrova, E.; Platzer, R.; Gardner, J. A.; Evenson, W. E.; Sommers, J. A.

1996-03-01

We are using Perturbed Angular Correlation Spectroscopy (PAC) to study oxygen vacancy (V_O) dynamics in tetragonal ZrO2 and Ce-doped ZrO_2. PAC requires a radioactive probe atom, Cd in this study, which sits substitutionally for a Zr ion. Cd is doubly-negatively charged relative to the lattice and attracts doubly-positively charged V_Os. Pure tetragonal zirconia exists only above 950 ^circC and in this temperature range, the V_Os are very mobile. Above 950 ^circC we observe V_Os rapidly hopping about the Cd allowing us to determine the VO concentration and the trapping energy. We have been Ce-doping to stabilize the tetragonal phase to lower temperature to determine the electric field gradient the Cd experiences due to a stationary V_O. As a consequence of the Ce-doping, we observe a local lattice distortion about the Cd which increases with Ce-doping.

Cubic-to-tetragonal structural phase transition in Rb1-xCsxCaF3 solid solutions: Thermal expansion and EPR studies

NASA Astrophysics Data System (ADS)

Lahoz, F.; Villacampa, B.; Alcalá, R.; Marquina, C.; Ibarra, M. R.

1997-04-01

The influence of crystal mixing on the structural phase transitions in Rb1-xCsxCaF3 (0=0.44. This transition shows a weak first-order component in the x=0 and 0.1 samples, which is progressively smeared out for x>0.1, indicating a spatial distribution of the critical temperature in those crystals with high ionic substitution rate. In RbCaF3 , another structural phase transition was observed at 20 K with a thermal hysteresis between 20 and 40 K. This transition has not been found in any of the mixed crystals.

Theoretical Studies of the Electron Paramagnetic Resonance Parameters and Local Structure for VO2+ in Oxyfluoroborate Glasses

NASA Astrophysics Data System (ADS)

Zhang, Huaming; Yu, Xiaopeng; Xiao, Wenbo

2017-12-01

The electron paramagnetic resonance parameters (g factors g ‖, g ⊥ and hyperfine structure constants A ‖, A ⊥) of a tetragonal V4+ center in oxyfluoroborate glasses (20Li2O-10Li2F2-70B2O3) are theoretically investigated by using the perturbation formulas for a 3d1 ion in tetragonally compressed octahedra. The calculated results are in good agreement with the experimental data. Local structure parameters of [VO6]8- clusters are obtained from the calculation (i.e., R‖ ≈ 1.74 Å and R⊥ ≈ 1.985 Å for the metal-ligand distances parallel and perpendicular to the C4 axis, respectively). It is shown that the local structure around the V4+ ion possesses a compressed tetragonal distortion along C 4 axis. The signs of the hyperfine structure constants A‖ and A ⊥ for V4+ centers in oxyfluoroborate glasses were also suggested in the discussion.

Revealing the hidden structural phases of FeRh

NASA Astrophysics Data System (ADS)

Kim, Jinwoong; Ramesh, R.; Kioussis, Nicholas

2016-11-01

Ab initio electronic structure calculations reveal that tetragonal distortion has a dramatic effect on the relative stability of the various magnetic structures (C-, A-, G-, A'-AFM, and FM) of FeRh giving rise to a wide range of novel stable/metastable structures and magnetic phase transitions between these states. We predict that the cubic G-AFM structure, which was believed thus far to be the ground state, is metastable and that the tetragonally expanded G-AFM is the stable structure. The low energy barrier separating these states suggests phase coexistence at room temperature. We propose an A'-AFM phase to be the global ground state among all magnetic phases which arises from the strain-induced tuning of the exchange interactions. The results elucidate the underlying mechanism for the recent experimental findings of electric-field control of magnetic phase transition driven via tetragonal strain. The magnetic phase transitions open interesting prospects for exploiting strain engineering for the next-generation memory devices.

Theoretical study of the local structures and the EPR parameters for RLNKB glasses with VO2+ and Cu2+ dopants

NASA Astrophysics Data System (ADS)

Ding, Chang-Chun; Wu, Shao-Yi; Wu, Li-Na; Zhang, Li-Juan; Peng, Li; Wu, Ming-He; Teng, Bao-Hua

2018-02-01

The electron paramagnetic resonance (EPR) parameters and local structures for impurities VO2+ and Cu2+ in RO-Li2O-Na2O-K2O-B2O3 (RLNKB; R = Zn, Mg, Sr and Ba) glasses are theoretically investigated by using the perturbation formulas of the EPR parameters for tetragonally compressed octahedral 3d1 and tetragonally elongated octahedral 3d9 clusters, respectively. The VO2+ and Cu2+ dopants are found to undergo the tetragonal compression (characterized by the negative relative distortion ratios ρ ≈ -3%, -0.98%, -1% and -0.8% for R = Zn, Mg, Sr and Ba) and elongation (characterized by the positive relative distortion ratios ρ ≈ 29%, 17%, 16% and 28%), respectively, due to the Jahn-Teller effect. Both dopants show similar overall decreasing trends of cubic field parameter Dq and covalency factor N with decreasing electronegativity of alkali earth cation R. The conventional optical basicities Λth and local optical basicities Λloc are calculated for both systems, and the local Λloc are higher for Cu2+ than for VO2+ in the same RLNKB glass, despite the opposite relationship for the conventional Λth. This point is supported by the weaker covalency or stronger ionicity for Cu2+ than VO2+ in the same RLNKB system, characterized by the larger N in the former. The above comparative analysis on the spectral and local structural properties would be helpful to understand structures and spectroscopic properties for the similar oxide glasses with transition-metal dopants of complementary electronic configurations.

Getting off the Bain path: Are there any metastable states of cubic elements?

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Boyer, Larry L.

2003-03-01

Body-centered and face-centered cubic crystals can be considered as special cases of a body-centered tetragonal crystal with c/a = 1 and 2, respectively. First-principles calculations along this Bain path show that elements with an fcc (bcc) ground state are elastically unstable with respect to a tetragonal distortion in the bcc (fcc) phase. Starting with a normally fcc element and calculating E(c/a) for c/a < 1 we find a local minimum near c/a = 2/3, while for a bcc element we find a local minimum at some c/a > 2. It is tempting to conclude that these bct minima, which are required by continuity, are metastable, but calculations by several authors show that, at least for Al, Cu, and Pd, the bct structures are unstable with respect to an orthorhombic distortion. We use a simple "magic strain" construction(L. L. Boyer, Acta Cryst. A) 45, FC29 (1989).(M. J. Mehl and L. L. Boyer, Phys. Rev. B) 43, 9498 (1991). to study the stability of these bct states, and present examples which suggest that no fcc or bcc element has a metastable bct state.

Structural phase transition, Néel temperature enhancement, and persistent magneto-dielectric coupling in Cr-substituted Mn3O4

NASA Astrophysics Data System (ADS)

Dwivedi, G. D.; Kumar, Abhishek; Yang, K. S.; Chen, B. Y.; Liu, K. W.; Chatterjee, Sandip; Yang, H. D.; Chou, H.

2016-05-01

Structural phase transition and Néel temperature (TN) enhancement were observed in Cr-substituted Mn3O4 spinels. Structural, magnetic, and dielectric properties of (Mn1-xCrx)3O4 (where x = 0.00, 0.10, 0.20, 0.25, 0.30, 0.40, and 0.50) were investigated. Cr-substitution induces room temperature structural phase transition from tetragonally distorted I41/amd (x = 0.00) to cubic Fd 3 ¯ m (x = 0.50). TN is found to increase from 43 K (x = 0.00) to 58 K (x = 0.50) with Cr-substitution. The spin ordering-induced dielectric anomaly near TN ensures that magneto-dielectric coupling persists in the cubic x = 0.50 system. X-ray absorption spectra reveal that Cr exists in a trivalent oxidation state and prefers the octahedral (Oh)-site, replacing Mn3+. Due to a reduction in the Jahn-Teller active Mn3+ cation and an increase in the smaller Cr3+ cation, the system begins to release the geometrical frustration by lowering its degeneracy. Consequently, a phase transition, from distorted tetragonal structure to the more symmetric cubic phase, occurs.

Oxygen stoichiometry: A key parameter to tune structural phase diagram of La{sub 0.2}Sr{sub 0.8}MnO{sub 3-δ}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shahee, Aga, E-mail: agashahee@gmail.com; Lalla, N. P.

2015-06-24

Low temperature x-ray powder diffraction studies, in conjunction with transmission electron microscopy on stoichiometric (δ = 0.01) and oxygen deficient (δ =0.12) samples of La{sub 0.2}Sr{sub 0.8}MnO{sub 3-δ} manganites have been carried out. These studies revealed that oxygen stoichiometry plays a key role in controlling ground state of electron doped manganites. It is observed that the La{sub 0.2}Sr{sub 0.8}MnO{sub 2.99} undergoes a first order phase transition from cubic (Pm-3m) to JT-distorted twin tetragonal (I4/mcm) phase associated with C-type antiferromagnetic ordering at ∼260K. This JT-distortion induced cubic to tetragonal phase transition get totally suppressed in La{sub 0.2}Sr{sub 0.8}MnO{sub 2.88}. The basicmore » perovskite lattice of the off-stoichiometric La{sub 0.2}Sr{sub 0.8}MnO{sub 2.88} remains cubic down to 80K but undergoes a well-developed charge-ordering transition with 9x9 modulations at ∼260K.« less

Local atomic and electronic structures of epitaxial strained LaCoO3 thin films

NASA Astrophysics Data System (ADS)

Sterbinsky, G. E.; Ryan, P. J.; Kim, J.-W.; Karapetrova, E.; Ma, J. X.; Shi, J.; Woicik, J. C.

2012-01-01

We have examined the atomic and electronic structures of perovskite lanthanum cobaltite (LaCoO3) thin films using Co K-edge x-ray absorption fine structure (XAFS) spectroscopy. Extended XAFS (EXAFS) demonstrates that a large difference between in-plane and out-of-plane Co-O bond lengths results from tetragonal distortion in highly strained films. The structural distortions are strongly coupled to the hybridization between atomic orbitals of the Co and O atoms, as shown by x-ray absorption near edge spectroscopy (XANES). Our results indicate that increased hybridization is not the cause of ferromagnetism in strained LaCoO3 films. Instead, we suggest that the strain-induced distortions of the oxygen octahedra increase the population of eg electrons and concurrently depopulate t2g electrons beyond a stabilization threshold for ferromagnetic order.

Reversible pressure pre-amorphization of a piezochromic metal-organic framework.

PubMed

Andrzejewski, M; Casati, N; Katrusiak, A

2017-11-07

The piezochromic metal-organic framework Co 2 (Bdc) 2 Dabco·4DMF·H 2 O (Bdc denotes 1,4-benzenedicarboxylate, Dabco - 1,4-diazabicyclo[2.2.2]octane, and DMF - dimethylformamide) under ambient conditions is tetragonal (phase α) and at about 1.9 GPa undergoes a strong pressure-induced shortening of translational correlations in the sample. A broad gradual pre-amorphization process starting at about 0.7 GPa reduces the tetragonal symmetry and is described as phase β. The pre-amorphization mechanism involves several competing distortions of the Bdc linkers and Co(ii)-coordination schemes. These in turn, affect the crystal field around the cations and their optical absorption. The compression strongly affects the VIS absorption of this piezochromic compound visibly changing its colour from blue to red.

Abnormal cubic-tetragonal phase transition of barium strontium titanate nanoparticles studied by in situ Raman spectroscopy and transmission electron microscopy heating experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yin; Chen, Chen; Gao, Ran

2015-11-02

Phase stability of the ferroelectric materials at high temperature is extremely important to their device performance. Ba{sub x}Sr{sub 1−x}TiO{sub 3} (BST) nanoparticles with different Sr contents (x = 1, 0.91, 0.65, 0.4, and 0) are prepared by a facile hydrothermal method. Using Raman spectroscopy and transmission electron microscopy (TEM) analyses under in situ heating conditions (up to 300 °C), the phase transitions of BST nanoparticles between 25 °C and 280 °C are comprehensively investigated. The original Curie temperature of BST nanoparticles decreases abruptly with the increase in Sr content, which is more obvious than in the bulk or film material. Besides, an abnormal phase transitionmore » from cubic to tetragonal structure is observed from BST nanoparticles and the transition temperature rises along with the increase in Sr content. Direct TEM evidences including a slight lattice distortion have been provided. Differently, BaTiO{sub 3} nanoparticles remained in the tetragonal phase during the above temperature ranges.« less

Spin-orbital model of stoichiometric LaMnO3 with tetragonal distortions

NASA Astrophysics Data System (ADS)

Snamina, Mateusz; Oleś, Andrzej M.

2018-03-01

The spin-orbital superexchange model is derived for the cubic (perovskite) symmetry of LaMnO3, whereas real crystal structure is strongly deformed. We identify and explain three a priori important physical effects arising from tetragonal deformation: (i) the splitting of eg orbitals ∝Ez , (ii) the directional renormalization of d -p hybridization tp d, and (iii) the directional renormalization of charge excitation energies. Using the example of LaMnO3 crystal we evaluate their magnitude. It is found that the major effects of deformation are an enhanced amplitude of x2-y2 orbitals induced in the orbital order by Ez≃300 meV and anisotropic tp d≃2.0 (2.35) eV along the a b (c ) cubic axis, in very good agreement with Harrison's law. We show that the improved tetragonal model analyzed within mean field approximation provides a surprisingly consistent picture of the ground state. Excellent agreement with the experimental data is obtained simultaneously for: (i) eg orbital mixing angle, (ii) spin exchange constants, and (iii) the temperatures of spin and orbital phase transition.

Lattice structure and magnetization of LaCoO3 thin films

NASA Astrophysics Data System (ADS)

Rata, A. D.; Herklotz, A.; Schultz, L.; Dörr, K.

2010-07-01

We investigate the structure and magnetic properties of thin films of the LaCoO3 compound. Thin films are deposited by pulsed laser deposition on various substrates in order to tune the strain from compressive to tensile. Single-phase (001) oriented LaCoO3 layers were grown on all substrates despite large misfits. The tetragonal distortion of the films covers a wide range from -2% to 2.8%. Our LaCoO3 films are ferromagnetic with Curie temperature around 85 K, contrary to the bulk. The total magnetic moment is below 1 μ B /Co3+, a value relatively small for an exited spin-state of the Co3+ ions, but comparable to values reported in literature. A correlation of strain states and magnetic moment of Co3+ ions in LaCoO3 thin films is observed.

Pressure-induced phase transitions in the CdC r2S e4 spinel

NASA Astrophysics Data System (ADS)

Efthimiopoulos, I.; Liu, Z. T. Y.; Kucway, M.; Khare, S. V.; Sarin, P.; Tsurkan, V.; Loidl, A.; Wang, Y.

2016-11-01

We have conducted high-pressure x-ray diffraction and Raman spectroscopic studies on the CdC r2S e4 spinel at room temperature up to 42 GPa. We have resolved three structural transitions up to 42 GPa, i.e., the starting F d 3 ¯m phase transforms at ˜11 GPa into a tetragonal I 41/a m d structure, an orthorhombic distortion was observed at ˜15 GPa , whereas structural disorder initiates beyond 25 GPa. Our ab initio density functional theory studies successfully reproduced the observed crystalline-to-crystalline structural transitions. In addition, our calculations propose an antiferromagnetic ordering as a potential magnetic ground state for the high-pressure tetragonal and orthorhombic modifications, compared with the starting ferromagnetic phase. Furthermore, the computational results indicate that all phases remain insulating in their stability pressure range, with a direct-to-indirect band gap transition for the F d 3 ¯m phase taking place at 5 GPa. We attempted also to offer an explanation behind the peculiar first-order character of the F d 3 ¯m (cubic ) →I 41/a m d (tetragonal) transition observed for several relevant Cr spinels, i.e., the sizeable volume change at the transition point, which is not expected from space group symmetry considerations. We detected a clear correlation between the cubic-tetragonal transition pressures and the next-nearest-neighbor magnetic exchange interactions for the Cr-bearing sulfide and selenide members, a strong indication that the cubic-tetragonal transitions in these systems are principally governed by magnetic effects.

Lifting the geometric frustration through a monoclinic distortion in “114” YBaFe{sub 4}O{sub 7.0}: Magnetism and transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duffort, V.; Sarkar, T.; Caignaert, V., E-mail: vincent.caignaert@ensicaen.fr

2013-09-15

The possibility to lift the geometric frustration in the “114” stoichiomeric tetragonal oxide YBaFe{sub 4}O{sub 7.0} by decreasing the temperature has been investigated using neutron and synchrotron powder diffraction techniques. Besides the structural transition from tetragonal to monoclinic symmetry that appears at T{sub S}=180 K, a magnetic transition is observed below T{sub N}=95 K. The latter corresponds to a lifting of the 3D geometric frustration toward an antiferromagnetic long range ordering, never observed to date in a cubic based “114’” oxide. The magnetic structure, characterized by the propagation vector k{sub 1}=(0,0,½), shows that one iron Fe2 exhibits a larger magneticmore » moment than the three others, suggesting a possible charge ordering according to the formula YBaFe{sup 3+}Fe{sub 3}{sup 2+}O{sub 7.0}. The magnetic M(T) and χ′(T) curves, in agreement with neutron data, confirm the structural and magnetic transitions and evidence the coexistence of residual magnetic frustration. Moreover, the transport measurements show a resistive transition from a thermally activated conduction mechanism to a variable range hopping mechanism at T{sub S}=180 K, with a significant increase of the dependence of the resistivity vs. temperature. Mössbauer spectroscopy clearly evidences a change in the electronic configuration of the iron framework at the structural transition as well as coexistence of several oxidation states. The role of barium underbonding in these transitions is discussed. - Graphical abstract: Atomic displacements at the tetragonal-monoclinic transition in YBaFe{sub 4}O{sub 7}. Display Omitted - Highlights: • The structural and magnetic phase transitions of YBaFe{sub 4}O{sub 7} were studied below room temperature. • The tetragonal to monoclinic transition, characterized by NPD and SXRD, was studied using mode crystallography approach. • Monoclinic distortion allows the lifting of the geometrical frustration on the iron sublattice, leading to AF order at T=95 K.« less

Spectroscopic properties of Cr3+ ions at the defect sites in cubic fluoroperovskite crystals

NASA Astrophysics Data System (ADS)

Wan-Lun, Yu; Xin-Min, Zhang; La-Xun, Yang; Bao-Qing, Zen

1994-09-01

The spin-Hamiltonian (SH) parameters for the 4A2(F) state of 3d3/3d7 ions for tetragonal and trigonal symmetries are studied as a function of the crystal-field (CF) parameters based on simultaneous diagonalization of the electrostatic, CF, and the spin-orbit-coupling Hamiltonians. The results obtained are compared to those in earlier works. The CF and SH parameters of Cr3+ ions at the A and M vacancies and at codoped Li+ sites in the cubic fluoroperovskites AMF3 are investigated by taking into account the contributions of the defects and the defect-induced lattice distortion. Suitable models are proposed for the lattice distortion, and the distortion parameters are obtained by adjusting them to fit to the observed data for the SH parameters and the energy of the first excited state.

S = 1 on a Diamond Lattice in NiRh2O4

NASA Astrophysics Data System (ADS)

Chamorro, Juan; McQueen, Tyrel

An S = 1 system has the potential of rich physics, and has been the subject of intense theoretical work. Extensive work has been done on one-dimensional and two-dimensional S = 1 systems, yet three dimensional systems remain elusive. Experimental realizations of three-dimensional S = 1, however, are limited, and no system to date has been found to genuinely harbor this. Recent theoretical work suggests that S = 1 on a diamond lattice would enable a novel topological paramagnet state, generated by fluctuating Haldane chains within the structure, with topologically protected end states. Here we present data on NiRh2O4, a tetragonal spinel that has a structural phase transition from cubic to tetragonal at T = 380 K. High resolution XRD shows it to have a tetragonally distorted spinel structure, with Ni2+ (d8, S = 1) on the tetrahedral, diamond sublattice site. Magnetic susceptibility and specific heat measurements show that it does not order magnetically down to T = 0.1 K. Nearest neighbor interactions remain the same despite the cubic to tetragonal phase transition. Comparison to theoretical models indicate that this system might fulfill the requirements necessary to have both highly entangled and topological behaviors. IQM Is Funded by US Department of Energy, Office of Basic Energy Sciences, Division of Material Sciences and Engineering, under Grant No. DE-FG02-08ER46544.

Composition-dependent properties and phase stability of Fe-Pd ferromagnetic shape memory alloys: A first-principles study

NASA Astrophysics Data System (ADS)

Li, Chun-Mei; Hu, Yan-Fei

2017-12-01

The composition-dependent properties and their correlation with the phase stability of Fe75+xPd25-x (- 10.0 ≤x ≤10.0 ) alloys are systematically investigated by using first-principles exact muffin-tin orbitals (EMTO)-coherent potential approximation (CPA) calculations. It is shown that the martensitic transformation (MT) from L 12 to body-centered-tetragonal (bct) occurs in the ordered alloys with about -5.0 ≤x ≤10.0 . In both the L 12 and bct phases, the evaluated a and c/a agree well with the available experimental data; the average magnetic moment per atom increases whereas the local magnetic moments of Fe atoms, dependent on both their positions and the structure of the alloy, decrease with increasing x. The tetragonal shear elastic constant of the L 12 phase ( C ' ) decreases whereas that of the bct phase (Cs) increases with x. The tetragonality of the martensite ( |1 -c /a | ) increases whereas its energy relative to the austenite with a negative value decreases with Fe addition. All these effects account for the increase of MT temperature (TM) with x. The MT from L 12 to bct is finally confirmed originating from the splitting of Fe 3d Eg and T2 g bands upon tetragonal distortion due to the Jahn-Teller effect.

Determining the structure of tetragonal Y 2WO 6 and the site occupation of Eu 3+ dopant

NASA Astrophysics Data System (ADS)

Huang, Jinping; Xu, Jun; Li, Hexing; Luo, Hongshan; Yu, Xibin; Li, Yikang

2011-04-01

The compound Y 2WO 6 is prepared by solid state reaction at 750 °C using sodium chloride as mineralizer. Its structure is solved by ab-initio methods from X-ray powder diffraction data. This low temperature phase of yttrium tungstate crystallizes in tetragonal space group P4/ nmm (No. 129), Z=2, a=5.2596(2) Å, c=8.4158(4) Å. The tungsten atoms in the structure adopt an unusual [WO 6] distorted cubes coordination, connecting [YO 6] distorted cubes with oxygen vacancies at the O 2 layers while other yttrium ions Y 2 form [YO 8] cube coordination. Y 3+ ions occupy two crystallographic sites of 2 c ( C4v symmetry) and 2 a ( D2d symmetry) in the Y 2WO 6 host lattice. With Eu 3+ ions doped, the high resolution emission spectrum of Y 2WO 6:Eu 3+ suggests that Eu 3+ partly substituted for Y 3+ in these two sites. The result of the Rietveld structure refinement shows that the Eu 3+ dopants preferentially enter the 2 a site. The uniform cube coordination environment of Eu 3+ ions with the identical eight Eu-O bond lengths is proposed to be responsible for the intense excitation of long wavelength ultraviolet at 466-535 nm.

Cubic to tetragonal phase transition of Tm{sup 3+} doped nanocrystals in oxyfluoride glass ceramics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Yiming; Fu, Yuting; Shi, Yahui

2016-02-15

Tm{sup 3+} ions doped β-PbF{sub 2} nanocrystals in oxyfluoride glass ceramics with different doping concentrations and thermal temperatures are prepared by a traditional melt-quenching and thermal treatment method to investigate the structure and the phase transition of Tm{sup 3+} doped nanocrystals. The structures are characterized by X-ray diffraction Rietveld analysis and confirmed with numerical simulation. The phase transitions are proved further by the emission spectra. Both of the doping concentration and thermal temperature can induce an O{sub h} to D{sub 4h} site symmetry distortion and a cubic to tetragonal phase transition. The luminescence of Tm{sup 3+} doped nanocrystals at 800more » nm was modulated by the phase transition of the surrounding crystal field.« less

Influence of Sn doping in BaSnxTi1-xO3 ceramics on microstructural and dielectric properties

NASA Astrophysics Data System (ADS)

Ansari, Mohd. Azaj; Sreenivas, K.

2018-05-01

BaSnxTi1-x O3 solid solutions with varying Sn content (x = 0.00, 0.05, 0.15, 0.25) prepared by solid state reaction method have been studied for their structural and dielectric properties. X-ray diffraction and Raman spectroscopic analysis show composition induced modifications in the crystallographic structure, and with increasing Sn content the structure changes from tetragonal to cubic structure. The tetragonal distortion decreases with increasing Sn, and the structure becomes purely cubic for x =0.25. Changes in the structure are reflected in the temperature dependent dielectric properties. For increasing Sn content the peak dielectric constant is found to increase and the phase transition temperature (Tc) decreases to lower temperature. The purely cubic structure with x=0.25 shows a diffused phased transition.

Local Lattice Distortion in the Giant Negative Thermal Expansion Material Mn3Cu1-xGexN

NASA Astrophysics Data System (ADS)

Iikubo, S.; Kodama, K.; Takenaka, K.; Takagi, H.; Takigawa, M.; Shamoto, S.

2008-11-01

Giant negative thermal expansion is achieved in antiperovskite manganese nitrides when the sharp volume change associated with magnetic ordering is broadened by substitution. In this Letter, we address the unique role of the ‘‘magic” element, Ge, for such broadening in Mn3Cu1-xGexN. We present evidence for a local lattice distortion well described by the low-temperature tetragonal (T4) structure of Mn3GeN for a range of x, where the overall structure remains cubic. This structural instability shows a strong correlation with the broadness of the growth of the ordered magnetic moment and, hence, is considered to trigger the broadening of the volume change.

Domain wall motion and electromechanical strain in lead-free piezoelectrics: Insight from the model system (1 - x)Ba(Zr 0.2Ti 0.8)O 3-x(Ba 0.7Ca 0.3)TiO 3 using in situ high-energy X-ray diffraction during application of electric fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tutuncu, Goknur; Li, Binzhi; Bowman, Keith

The piezoelectric compositions (1 - x)Ba(Zr 0.2Ti 0.8)O 3–x(Ba 0.7Ca 0.3)TiO 3 (BZT-xBCT) span a model lead-free morphotropic phase boundary (MPB) between room temperature rhombohedral and tetragonal phases at approximately x = 0.5. In the present work, in situ X-ray diffraction measurements during electric field application are used to elucidate the origin of electromechanical strain in several compositions spanning the tetragonal compositional range 0.6 ≤ x ≤ 0.9. As BCT concentration decreases towards the MPB, the tetragonal distortion (given by c/a-1) decreases concomitantly with an increase in 90° domain wall motion. The increase in observed macroscopic strain is predominantly attributedmore » to the increased contribution from 90° domain wall motion. The results demonstrate that domain wall motion is a significant factor in achieving high strain and piezoelectric coefficients in lead-free polycrystalline piezoelectrics.« less

Cubic-to-tetragonal structural phase transition in Rb{sub 1{minus}x}Cs{sub x}CaF{sub 3} solid solutions: Thermal expansion and EPR studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lahoz, F.; Villacampa, B.; Alcala, R.

1997-04-01

The influence of crystal mixing on the structural phase transitions in Rb{sub 1{minus}x}Cs{sub x}CaF{sub 3} (0{lt}x{lt}1) fluoroperovskite crystals has been studied by thermal expansion and EPR measurements of Ni{sup 2+} and Ni{sup 3+} paramagnetic probes. A cubic-to-tetragonal phase transition has been detected in crystals with x=0, 0.1, 0.21, 0.27, and 0.35. The critical temperature and the tetragonal distortion decrease as x increases. No transition was observed for x{ge}0.44. This transition shows a weak first-order component in the x=0 and 0.1 samples, which is progressively smeared out for x{gt}0.1, indicating a spatial distribution of the critical temperature in those crystals withmore » high ionic substitution rate. In RbCaF{sub 3}, another structural phase transition was observed at 20 K with a thermal hysteresis between 20 and 40 K. This transition has not been found in any of the mixed crystals.« less

Elastic excitations in BaTiO3 single crystals and ceramics: Mobile domain boundaries and polar nanoregions observed by resonant ultrasonic spectroscopy

NASA Astrophysics Data System (ADS)

Salje, Ekhard K. H.; Carpenter, Michael A.; Nataf, Guillaume F.; Picht, Gunnar; Webber, Kyle; Weerasinghe, Jeevaka; Lisenkov, S.; Bellaiche, L.

2013-01-01

The dynamic properties of elastic domain walls in BaTiO3 were investigated using resonance ultrasonic spectroscopy (RUS). The sequence of phase transitions is characterized by minima in the temperature dependence of RUS resonance frequencies and changes in Q factors (resonance damping). Damping is related to the friction of mobile twin boundaries (90° ferroelectric walls) and distorted polar nanoregions (PNRs) in the cubic phase. Damping is largest in the tetragonal phase of ceramic materials but very low in single crystals. Damping is also small in the low-temperature phases of the ceramic sample and slightly increases with decreasing temperature in the single crystal. The phase angle between the real and imaginary part of the dynamic response function changes drastically in the cubic and tetragonal phases and remains constant in the orthorhombic phase. Other phases show a moderate dependence of the phase angle on temperature showing systematic changes of twin microstructures. Mobile twin boundaries (or sections of twin boundaries such as kinks inside twin walls) contribute strongly to the energy dissipation of the forced oscillation while the reduction in effective modulus due to relaxing twin domains is weak. Single crystals and ceramics show strong precursor softening in the cubic phase related to polar nanoregions (PNRs). The effective modulus decreases when the transition point of the cubic-tetragonal transformation is approached from above. The precursor softening follows temperature dependence very similar to recent results from Brillouin scattering. Between the Burns temperature (≈586 K) and Tc at 405 K, we found a good fit of the squared RUS frequency [˜Δ (C11-C12)] to a Vogel-Fulcher process with an activation energy of ˜0.2 eV. Finally, some first-principles-based effective Hamiltonian computations were carried out in BaTiO3 single domains to explain some of these observations in terms of the dynamics of the soft mode and central mode.

Instability of the layered orthorhombic post-perovskite phase of SrTiO3 and other candidate orthorhombic phases under pressure

NASA Astrophysics Data System (ADS)

Bhandari, Churna; Lambrecht, Walter R. L.

2018-06-01

While the tetragonal antiferro-electrically distorted (AFD) phase with space group I 4 / mcm is well known for SrTiO3 to occur below 105 K, there are also some hints in the literature of an orthorhombic phase, either at the lower temperature or at high pressure. A previously proposed orthorhombic layered structure of SrTiO3, known as the post-perovskite or CaIrO3 structure with space group Cmcm is shown to have significantly higher energy than the cubic or tetragonal phase and to have its minimum volume at larger volume than cubic perovskite. The Cmcm structure is thus ruled out. We also study an alternative Pnma phase obtained by two octahedral rotations about different axes. This phase is found to have slightly lower energy than the I 4 / mcm phase in spite of the fact that its parent, in-phase tilted P 4 / mbm phase is not found to occur. Our calculated enthalpies of formation show that the I 4 / mcm phase occurs at slightly higher volume than the cubic phase and has a negative transition pressure relative to the cubic phase, which suggests that it does not correspond to the high-pressure tetragonal phase. The enthalpy of the Pnma phase is almost indistinguishable from the I 4 / mcm phase. Alternative ferro-electric tetragonal and orthorhombic structures previously suggested in literature are discussed.

Theoretical study of local structure for Ni2+ ions at tetragonal sites in K2ZnF4:Ni2+ system.

PubMed

Wang, Su-Juan; Kuang, Xiao-Yu; Lu, Cheng

2008-12-15

A theoretical method for studying the local lattice structure of Ni2+ ions in (NiF6)(4-) coordination complex is presented. Using the ligand-field model, the formulas relating the microscopic spin Hamiltonian parameters with the crystal structure parameters are derived. Based on the theoretical formulas, the 45 x 45 complete energy matrices for d8 (d2) configuration ions in a tetragonal ligand-field are constructed. By diagonalizing the complete energy matrices, the local distortion structure parameters (R perpendicular and R || ) of Ni2+ ions in K2ZnF4:Ni2+ system have been investigated. The theoretical results are accorded well with the experimental values. Moreover, to understand the detailed physical and chemical properties of the fluoroperovskite crystals, the theoretical values of the g factor of K2ZnF4:Ni2+ system at 78 and 290 K are reported first.

Theoretical study of local structure for Ni 2+ ions at tetragonal sites in K 2ZnF 4:Ni 2+ system

NASA Astrophysics Data System (ADS)

Wang, Su-Juan; Kuang, Xiao-Yu; Lu, Cheng

2008-12-01

A theoretical method for studying the local lattice structure of Ni 2+ ions in (NiF 6) 4- coordination complex is presented. Using the ligand-field model, the formulas relating the microscopic spin Hamiltonian parameters with the crystal structure parameters are derived. Based on the theoretical formulas, the 45 × 45 complete energy matrices for d8 ( d2) configuration ions in a tetragonal ligand-field are constructed. By diagonalizing the complete energy matrices, the local distortion structure parameters ( R⊥ and R||) of Ni 2+ ions in K 2ZnF 4:Ni 2+ system have been investigated. The theoretical results are accorded well with the experimental values. Moreover, to understand the detailed physical and chemical properties of the fluoroperovskite crystals, the theoretical values of the g factor of K 2ZnF 4:Ni 2+ system at 78 and 290 K are reported first.

The Key Ingredients of the Electronic Structure of FeSe

NASA Astrophysics Data System (ADS)

Coldea, Amalia I.; Watson, Matthew D.

2018-03-01

FeSe is a fascinating superconducting material at the frontier of research in condensed matter physics. Here, we provide an overview of the current understanding of the electronic structure of FeSe, focusing in particular on its low-energy electronic structure as determined from angle-resolved photoemission spectroscopy, quantum oscillations, and magnetotransport measurements of single-crystal samples. We discuss the unique place of FeSe among iron-based superconductors, as it is a multiband system exhibiting strong orbitally dependent electronic correlations and unusually small Fermi surfaces and is prone to different electronic instabilities. We pay particular attention to the evolution of the electronic structure that accompanies the tetragonal-orthorhombic structural distortion of the lattice around 90 K, which stabilizes a unique nematic electronic state. Finally, we discuss how the multiband multiorbital nematic electronic structure impacts our understanding of the superconductivity, and show that the tunability of the nematic state with chemical and physical pressure helps to disentangle the role of different competing interactions relevant for enhancing superconductivity.

Strain effect on the magnetic and transport properties of LaCoO3 thin films

NASA Astrophysics Data System (ADS)

Li, Y.; Peng, S. J.; Wang, D. J.; Wu, K. M.; Wang, S. H.

2018-05-01

LaCoO3 (LCO) has attracted much attention due to the unique magnetic transition and spin transition of Co3+ ions. Epitaxial LCO film exhibits an unexpected ferromagnetism, in contrast to the non-magnetism of bulk LCO. An in-depth study on the property of strained LCO film is of great importance. We have fabricated 30 nm LCO films on various substrates and studied the magnetic and transport properties of films in different strain states (compressed strain for LCO/LaAlO3, tensile strain for LCO/(LaAlO3)0.3(Sr2TaAlO6)0.35, SrTiO3). The in-plane tensiled LCO films exhibit ferromagnetic ground state at 5K and magnetic transition with TC around 85K, while compressed LCO/LaAlO3 film has a negligibly small moment signal. Our results reveal that in-plane tensile strain and tetragonal distortion are much more favorable for stabilizing the FM order in LCO films.

Structure and magnetism of [n-BuNH3]12[Cu4(GeW9O34)2].14H2O sandwiching a rhomblike Cu4(8+) tetragon through alpha-Keggin linkage.

PubMed

Yamase, Toshihiro; Abe, Hiroko; Ishikawa, Eri; Nojiri, Hiroyuki; Ohshima, Yuhgo

2009-01-05

A sandwich-type polyoxometalate, [Cu(4)(GeW(9)O(34))(2)](12-) (1a), in which two B-alpha-[GeW(9)O(34)](12-) ligands sandwich a rhomblike Cu(4)(8+) tetragon through alpha-Kappaeggin linkage, is first isolated as a [n-BuNH(3)](+) salt, [n-BuNH(3)](12)[Cu(4)(GeW(9)O(34))(2)].14H(2)O (1). A Cu(4)O(14) cluster for the rhomblike Cu(4)(8+) tetragon in 1a with C(2h) local symmetry consists of two Jahn-Teller (JT) distorted CuO(6) octahedra (at internal sites) with a short diagonal Cu(int)...Cu(int) distance of 3.10-3.11 A and two CuO(5) square pyramids (at external site) with a long diagonal Cu(ext)...Cu(ext) distance of 5.34-5.35 A, the feature of which is different from [Cu(4)(H(2)O)(2)(GeW(9)O(34))(2)](12-) (2a), comprising the four JT-distorted CuO(6) octahedral Cu(4)(8+) tetragons through beta-Keggin linkage: the axial Cu(ext)-O bond distance (2.27-2.29 A) for 1a is shorter than the corresponding JT-axial distance (2.36 A) for 2a. Measurements of magnetic susceptibility, magnetization, and electron spin resonance spectroscopy for 1 are carried out for better understanding of the molecular magnetism of the Cu(4)(8+) tetragon in comparison with 2a. The analysis of the magnetic behavior, based on the isotropic Heisenberg spin Hamiltonian comprising three exchange parameters (J, J', and J''), gives J = -24.1 cm(-1) for the Cu(ext)..Cu(int) sides, J' = -99.1 cm(-1) for the Cu(int)...Cu(int) diagonal, and J'' = +0.04 cm(-1) for the Cu(ext)...Cu(ext) diagonal of the Cu(4)(8+) rhombus. The S = 1 ground state of 1 displays g(||) = 2.42, g( perpendicular)= 2.07, D = -1.44 x 10(-2) cm(-1), and |A(Cu||)| = 46.5 x 10(-4) cm(-1). An observation of the asymmetric magnetization between a positive and a negative pulsed field (up to 10(3) T/s) at 0.5 K on the hysteresis loop indicates the quantum tunneling at zero field. The magnetic exchange interactions of four unpaired d(x(2)-y(2))-electron spins are discussed in terms of the point-dipole approximation, and the primary contribution to D is implied to come from the magnetic dipole-dipole interaction between two spins at the Cu(ext) centers.

Domain wall motion and electromechanical strain in lead-free piezoelectrics: Insight from the model system (1 − x)Ba(Zr{sub 0.2}Ti{sub 0.8})O{sub 3}–x(Ba{sub 0.7}Ca{sub 0.3})TiO{sub 3} using in situ high-energy X-ray diffraction during application of electric fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tutuncu, Goknur; Li, Binzhi; Bowman, Keith

The piezoelectric compositions (1 − x)Ba(Zr{sub 0.2}Ti{sub 0.8})O{sub 3}–x(Ba{sub 0.7}Ca{sub 0.3})TiO{sub 3} (BZT-xBCT) span a model lead-free morphotropic phase boundary (MPB) between room temperature rhombohedral and tetragonal phases at approximately x = 0.5. In the present work, in situ X-ray diffraction measurements during electric field application are used to elucidate the origin of electromechanical strain in several compositions spanning the tetragonal compositional range 0.6 ≤ x ≤ 0.9. As BCT concentration decreases towards the MPB, the tetragonal distortion (given by c/a-1) decreases concomitantly with an increase in 90° domain wall motion. The increase in observed macroscopic strain is predominantly attributed to the increased contribution from 90°more » domain wall motion. The results demonstrate that domain wall motion is a significant factor in achieving high strain and piezoelectric coefficients in lead-free polycrystalline piezoelectrics.« less

First determination of the valence band dispersion of CH3NH3PbI3 hybrid organic-inorganic perovskite

NASA Astrophysics Data System (ADS)

Lee, Min-I.; Barragán, Ana; Nair, Maya N.; Jacques, Vincent L. R.; Le Bolloc'h, David; Fertey, Pierre; Jemli, Khaoula; Lédée, Ferdinand; Trippé-Allard, Gaëlle; Deleporte, Emmanuelle; Taleb-Ibrahimi, Amina; Tejeda, Antonio

2017-07-01

The family of hybrid organic-inorganic halide perovskites is in the limelight because of their recently discovered high photovoltaic efficiency. These materials combine photovoltaic energy conversion efficiencies exceeding 22% and low-temperature and low-cost processing in solution; a breakthrough in the panorama of renewable energy. Solar cell operation relies on the excitation of the valence band electrons to the conduction band by solar photons. One factor strongly impacting the absorption efficiency is the band dispersion. The band dispersion has been extensively studied theoretically, but no experimental information was available. Herein, we present the first experimental determination of the valence band dispersion of methylammonium lead halide in the tetragonal phase. Our results pave the way for contrasting the electronic hopping or the electron effective masses in different theories by comparing to our experimental bands. We also show a significant broadening of the electronic states, promoting relaxed conditions for photon absorption, and demonstrate that the tetragonal structure associated to the octahedra network distortion below 50 °C induces only a minor modification of the electronic bands, with respect to the cubic phase at high temperature, thus minimizing the impact of the cubic-tetragonal transition on solar cell efficiencies.

Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO2 Nanowires.

PubMed

Asayesh-Ardakani, Hasti; Nie, Anmin; Marley, Peter M; Zhu, Yihan; Phillips, Patrick J; Singh, Sujay; Mashayek, Farzad; Sambandamurthy, Ganapathy; Low, Ke-Bin; Klie, Robert F; Banerjee, Sarbajit; Odegard, Gregory M; Shahbazian-Yassar, Reza

2015-11-11

There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO2) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO2 are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WxV1-xO2 nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122̅) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO2 structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

A systematic probe in the properties of spray coated mixed spinel films of cobalt and manganese

NASA Astrophysics Data System (ADS)

Grace Victoria, S.; Moses Ezhil Raj, A.

2018-01-01

The multiple oxidation states of manganese and cobalt in cobalt manganese oxides play a crucial role in shaping up the vivid properties thus evoking curiosity among researchers. In the present work, mixed spinel films of CoMn(CoMn)2O4 were coated on glass substrates by the spray pyrolysis technique with different precursor concentrations of the acetate salts of the metals in ethyl alcohol. XRD investigations revealed an intermediate tetragonal spinel structure between cubic MnCo2O4 and tetragonal Mn3O4 (JCPDS 18-0410) with predominant orientation along (311) plane. The tetragonal distortion from cubic symmetry may be due to high Mn2+ ion content at octahedral sites. Raman spectroscopy highlighted two typical emission peaks characteristic of the deposited mixed spinel oxides. Functional groups were assigned with the aid of FTIR spectral analysis to the observed absorption bands. The binding energies of the photo-electron peaks observed for the transition metal ions and the oxygenated ions were recorded by XPS. The results indicated that the divalent and trivalent ions of cobalt co-existed with the divalent manganese ions. AFM images revealed vertically aligned columnar grains. The electrical measurements indicated conduction mechanism through jumps of polarons. Optical absorption revealed wide band gap energy of 3.76 eV.

Investigations of the local distortions and EPR parameters for Cu2+ in xNa2 O-(30-x)K2 O-70B2 O3 (5 ≤ x ≤ 25 mol%) glasses.

PubMed

Zhang, Zhen-Ya; Wu, Shao-Yi; Zhang, Fu; Zhang, Cheng-Xi; Qin, Rui-Jie; Gao, Han

2018-03-01

The local distortions and electron paramagnetic resonance parameters for Cu 2+ in the mixed alkali borate glasses xNa 2 O-(30-x)K 2 O-70B 2 O 3 (5 ≤ x ≤ 25 mol%) are theoretically studied with distinct modifier Na 2 O compositions x. Owing to the Jahn-Teller effect, the octahedral [CuO 6 ] 10- clusters show significant tetragonal elongation ratios p ~19% along the C 4 axis. With the increase of composition x, the cubic field parameter Dq and the orbital reduction factor k exhibit linearly and quasi-linearly decreasing tendencies, respectively, whereas the relative tetragonal elongation ratio p has quasi-linearly increasing rule with some fluctuations, leading to the minima of g factors at x = 10 mol%. The composition dependences of the optical spectra and the electron paramagnetic resonance parameters are suitably reproduced by the linear or quasi-linear relationships of the relevant quantities (i.e., Dq, k, and p) with x. The above composition dependences are analyzed from mixed alkali effect, which brings forward the modifications of the local crystal-fields and the electronic cloud distribution around Cu 2+ with the variation of the composition of Na 2 O. Copyright © 2017 John Wiley & Sons, Ltd.

Balancing structural distortions via competing 4f and itinerant interactions: A case of polymorphism in magnetocaloric HoCo 2

DOE PAGES

Mudryk, Y.; Paudyal, D.; Pathak, A. K.; ...

2016-04-13

The nature of multiple magnetostructural transformations in HoCo 2 has been studied by employing magnetic and specific heat measurements, temperature and magnetic field dependent X-ray powder diffraction, and first-principles calculations. Unexpected increase of magnetization observed below the spin-reorientation temperature (T SR) suggests that the low-temperature transition involves a reduction of Co moment. First principles calculations confirm that the paramagnetic cubic to ferrimagnetic tetragonal transformation at T C is assisted by itinerant electron metamagnetism, and that the reduction of Co moment in HoCo 2 occurs in parallel with the ferrimagnetic tetragonal to the nearly ferromagnetic orthorhombic transformation at T SRvia themore » rearrangement of both 3d states of Co and 5d states of Ho. The ac magnetic susceptibility measurements show significant magnetic frustration below T C. Furthermore, in contrast to earlier reports neither ac nor dc magnetic susceptibilities show anomalies in the paramagnetic region obeying the Curie–Weiss law.« less

Transferable atomistic model to describe the energetics of zirconia

NASA Astrophysics Data System (ADS)

Wilson, Mark; Schönberger, Uwe; Finnis, Michael W.

1996-10-01

We have investigated the energies of a number of phases of ZrO2 using models of an increasing degree of sophistication: the simple ionic model, the polarizable ion model, the compressible ion model, and finally a model including quadrupole polarizability of the oxygen ions. The three structures which are observed with increasing temperatures are monoclinic, tetragonal, and cubic (fluorite). Besides these we have studied some hypothetical structures which certain potentials erroneously predict or which occur in other oxides with this stoichiometry, e.g., the α-PbO2 structure and rutile. We have also performed ab initio density functional calculations with the full-potential linear combination of muffin-tin orbitals method to investigate the cubic-tetragonal distortion. A detailed comparison is made between the results using classical potentials, the experimental data, and our own and other ab initio results. The factors which stabilize the various structure are analyzed. We find the only genuinely transferable model is the one including compressible ions and anion polarizability to the quadrupole level.

Mechanical properties of metal dihydrides

DOE PAGES

Schultz, Peter A.; Snow, Clark S.

2016-02-04

First-principles calculations are used to characterize the bulk elastic properties of cubic and tetragonal phase metal dihydrides,more » $$\\text{M}{{\\text{H}}_{2}}$$ {$$\\text{M}$$ = Sc, Y, Ti, Zr, Hf, lanthanides} to gain insight into the mechanical properties that govern the aging behavior of rare-earth di-tritides as the constituent 3H, tritium, decays into 3He. As tritium decays, helium is inserted in the lattice, the helium migrates and collects into bubbles, that then can ultimately create sufficient internal pressure to rupture the material. The elastic properties of the materials are needed to construct effective mesoscale models of the process of bubble growth and fracture. Dihydrides of the scandium column and most of the rare-earths crystalize into a cubic phase, while dihydrides from the next column, Ti, Zr, and Hf, distort instead into the tetragonal phase, indicating incipient instabilities in the phase and potentially significant changes in elastic properties. We report the computed elastic properties of these dihydrides, and also investigate the off-stoichiometric phases as He or vacancies accumulate. As helium builds up in the cubic phase, the shear moduli greatly soften, converting to the tetragonal phase. Conversely, the tetragonal phases convert very quickly to cubic with the removal of H from the lattice, while the cubic phases show little change with removal of H. Finally, the source and magnitude of the numerical and physical uncertainties in the modeling are analyzed and quantified to establish the level of confidence that can be placed in the computational results, and this quantified confidence is used to justify using the results to augment and even supplant experimental measurements.« less

Magnetic order close to superconductivity in the iron-based layered LaO1-xFxFeAs systems

NASA Astrophysics Data System (ADS)

de La Cruz, Clarina; Huang, Q.; Lynn, J. W.; Li, Jiying; , W. Ratcliff, II; Zarestky, J. L.; Mook, H. A.; Chen, G. F.; Luo, J. L.; Wang, N. L.; Dai, Pengcheng

2008-06-01

Following the discovery of long-range antiferromagnetic order in the parent compounds of high-transition-temperature (high-Tc) copper oxides, there have been efforts to understand the role of magnetism in the superconductivity that occurs when mobile `electrons' or `holes' are doped into the antiferromagnetic parent compounds. Superconductivity in the newly discovered rare-earth iron-based oxide systems ROFeAs (R, rare-earth metal) also arises from either electron or hole doping of their non-superconducting parent compounds. The parent material LaOFeAs is metallic but shows anomalies near 150K in both resistivity and d.c. magnetic susceptibility. Although optical conductivity and theoretical calculations suggest that LaOFeAs exhibits a spin-density-wave (SDW) instability that is suppressed by doping with electrons to induce superconductivity, there has been no direct evidence of SDW order. Here we report neutron-scattering experiments that demonstrate that LaOFeAs undergoes an abrupt structural distortion below 155K, changing the symmetry from tetragonal (space group P4/nmm) to monoclinic (space group P112/n) at low temperatures, and then, at ~137K, develops long-range SDW-type antiferromagnetic order with a small moment but simple magnetic structure. Doping the system with fluorine suppresses both the magnetic order and the structural distortion in favour of superconductivity. Therefore, like high-Tc copper oxides, the superconducting regime in these iron-based materials occurs in close proximity to a long-range-ordered antiferromagnetic ground state.

Controlling octahedral rotations in a perovskite via strain doping

DOE PAGES

Herklotz, Andreas; Biegalski, Michael D.; Lee, Ho Nyung; ...

2016-05-24

The perovskite unit cell is the fundamental building block of many functional materials. The manipulation of this crystal structure is known to be of central importance to controlling many technologically promising phenomena related to superconductivity, multiferroicity, mangetoresistivity, and photovoltaics. The broad range of properties that this structure can exhibit is in part due to the centrally coordinated octahedra bond flexibility, which allows for a multitude of distortions from the ideal highly symmetric structure. However, continuous and fine manipulation of these distortions has never been possible. Here, we show that controlled insertion of He atoms into an epitaxial perovskite film canmore » be used to finely tune the lattice symmetry by modifying the local distortions, i.e., octahedral bonding angle and length. Orthorhombic SrRuO 3 films coherently grown on SrTiO 3 substrates are used as a model system. Implanted He atoms are confirmed to induce out-of-plane strain, which provides the ability to controllably shift the bulk-like orthorhombically distorted phase to a tetragonal structure by shifting the oxygen octahedra rotation pattern. Lastly, these results demonstrate that He implantation offers an entirely new pathway to strain engineering of perovskite-based complex oxide thin films, useful for creating new functionalities or properties in perovskite materials.« less

Mechanism of spin crossover in LaCoO3 resolved by shape magnetostriction in pulsed magnetic fields.

PubMed

Rotter, M; Wang, Z-S; Boothroyd, A T; Prabhakaran, D; Tanaka, A; Doerr, M

2014-11-11

In the scientific description of unconventional transport properties of oxides (spin-dependent transport, superconductivity etc.), the spin-state degree of freedom plays a fundamental role. Because of this, temperature- or magnetic field-induced spin-state transitions are in the focus of solid-state physics. Cobaltites, e.g. LaCoO3, are prominent examples showing these spin transitions. However, the microscopic nature of the spontaneous spin crossover in LaCoO3 is still controversial. Here we report magnetostriction measurements on LaCoO3 in magnetic fields up to 70 T to study the sharp, field-induced transition at Hc ≈ 60 T. Measurements of both longitudinal and transversal magnetostriction allow us to separate magnetovolume and magnetodistortive changes. We find a large increase in volume, but only a very small increase in tetragonal distortion at Hc. The results, supported by electronic energy calculations by the configuration interaction cluster method, provide compelling evidence that above Hc LaCoO3 adopts a correlated low spin/high spin state.

Mechanism of spin crossover in LaCoO3 resolved by shape magnetostriction in pulsed magnetic fields

PubMed Central

Rotter, M.; Wang, Z.-S.; Boothroyd, A. T.; Prabhakaran, D.; Tanaka, A.; Doerr, M.

2014-01-01

In the scientific description of unconventional transport properties of oxides (spin-dependent transport, superconductivity etc.), the spin-state degree of freedom plays a fundamental role. Because of this, temperature- or magnetic field-induced spin-state transitions are in the focus of solid-state physics. Cobaltites, e.g. LaCoO3, are prominent examples showing these spin transitions. However, the microscopic nature of the spontaneous spin crossover in LaCoO3 is still controversial. Here we report magnetostriction measurements on LaCoO3 in magnetic fields up to 70 T to study the sharp, field-induced transition at Hc ≈ 60 T. Measurements of both longitudinal and transversal magnetostriction allow us to separate magnetovolume and magnetodistortive changes. We find a large increase in volume, but only a very small increase in tetragonal distortion at Hc. The results, supported by electronic energy calculations by the configuration interaction cluster method, provide compelling evidence that above Hc LaCoO3 adopts a correlated low spin/high spin state. PMID:25384532

Mechanism of spin crossover in LaCoO3 resolved by shape magnetostriction in pulsed magnetic fields

NASA Astrophysics Data System (ADS)

Rotter, M.; Wang, Z.-S.; Boothroyd, A. T.; Prabhakaran, D.; Tanaka, A.; Doerr, M.

2014-11-01

In the scientific description of unconventional transport properties of oxides (spin-dependent transport, superconductivity etc.), the spin-state degree of freedom plays a fundamental role. Because of this, temperature- or magnetic field-induced spin-state transitions are in the focus of solid-state physics. Cobaltites, e.g. LaCoO3, are prominent examples showing these spin transitions. However, the microscopic nature of the spontaneous spin crossover in LaCoO3 is still controversial. Here we report magnetostriction measurements on LaCoO3 in magnetic fields up to 70 T to study the sharp, field-induced transition at Hc ~ 60 T. Measurements of both longitudinal and transversal magnetostriction allow us to separate magnetovolume and magnetodistortive changes. We find a large increase in volume, but only a very small increase in tetragonal distortion at Hc. The results, supported by electronic energy calculations by the configuration interaction cluster method, provide compelling evidence that above Hc LaCoO3 adopts a correlated low spin/high spin state.

Size-dependent structural, magnetic, and optical properties of MnCo2O4 nanocrystallites

NASA Astrophysics Data System (ADS)

Singh, S.; Pramanik, P.; Sangaraju, S.; Mallick, A.; Giebeler, L.; Thota, S.

2017-05-01

Finite-size (d = 5.4-112 nm) and surface effects on the structural, optical, and magnetic properties of ferrimagnetic inverse-spinel MnCo2O4 are reported. For d ≥ 87 nm, partial tetragonal distortion of the inverse spinel-lattice was observed. The Curie temperature TC of MnCo2O4 nanostructures, as determined by dc-magnetic susceptibility (χ) measurements, follows a finite-size scaling relation TC(d) = TC(∞)[1-(ξ0/d)λ] with a shift exponent λ = 0.75 ± 0.15 and microscopic correlation length ξ0 = 1.4 ± 0.3 nm, which is consistent with the mean field theory. For T > TC, χ(T) fits Néel's expression for the two-sublattice model with antiferromagnetic molecular field (exchange) constants NBB ˜ 85.16 (JBB ˜ 2.94 × 10-22 J), NAB ˜ 110.96 (JAB ˜ 1.91 × 10-22 J), and NAA ˜ 43.8 (JAA ˜ 1.13 × 10-22 J) and asymptotic Curie temperature Ta ˜ 717.63 K. The optical energy bandgap Eg, evaluated from the Kubelka-Munk function ( [ F ( R ∞ ) ℏ ω ] 2 = C2( ℏ ω - Eg)) is blueshifted to 2.4 eV (d ˜ 5.4 nm) from 1.73 eV (d ˜ 112 nm) due to the quantum confinement and non-stoichiometry. The role of tetragonal distortion and grain-size-effects in the intensity of crystal field transitions and variation in the magnetic ordering are further discussed and compared with Co3O4 nanostructures.

Blue copper model complexes with distorted tetragonal geometry acting as effective electron-transfer mediators in dye-sensitized solar cells.

PubMed

Hattori, Shigeki; Wada, Yuji; Yanagida, Shozo; Fukuzumi, Shunichi

2005-07-06

The electron self-exchange rate constants of blue copper model complexes, [(-)-sparteine-N,N'](maleonitriledithiolato-S,S')copper ([Cu(SP)(mmt)])(0/)(-), bis(2,9-dimethy-1,10-phenanthroline)copper ([Cu(dmp)(2)](2+/+)), and bis(1,10-phenanthroline)copper ([Cu(phen)(2)](2+/+)) have been determined from the rate constants of electron transfer from a homologous series of ferrocene derivatives to the copper(II) complexes in light of the Marcus theory of electron transfer. The resulting electron self-exchange rate constant increases in the order: [Cu(phen)(2)](2+/+) < [Cu(SP)(mmt)](0/)(-) < [Cu(dmp)(2)](2+/+), in agreement with the order of the smaller structural change between the copper(II) and copper(I) complexes due to the distorted tetragonal geometry. The dye-sensitized solar cells (DSSC) were constructed using the copper complexes as redox couples to compare the photoelectrochemical responses with those using the conventional I(3)(-)/I(-) couple. The light energy conversion efficiency (eta) values under illumination of simulated solar light irradiation (100 mW/cm(2)) of DSSCs using [Cu(phen)(2)](2+/+), [Cu(dmp)(2)](2+/+), and [Cu(SP)(mmt)](0/)(-) were recorded as 0.1%, 1.4%, and 1.3%, respectively. The maximum eta value (2.2%) was obtained for a DSSC using the [Cu(dmp)(2)](2+/+) redox couple under the light irradiation of 20 mW/cm(2) intensity, where a higher open-circuit voltage of the cell was attained as compared to that of the conventional I(3)(-)/I(-) couple.

Synthesis, crystal structure and magnetic properties of a new B-site ordered double perovskite Sr{sub 2}CuIrO{sub 6}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vasala, Sami; Yamauchi, Hisao; Karppinen, Maarit, E-mail: maarit.karppinen@aalto.fi

2014-12-15

Here we synthesize and characterize a new double-perovskite oxide Sr{sub 2}CuIrO{sub 6}. The synthesis requires the use of high oxygen pressure to stabilize the VI oxidation state of iridium. The compound has a tetragonally-distorted crystal structure due to the Jahn–Teller active Cu{sup II} ion, and a high degree of B-site cation order. Magnetic transition is apparent at 15 K, but the zero-field-cooled and field-cooled susceptibilities diverge below this temperature. The high degree of cation order would exclude the possibility of a typical spin-glass, indicating that the divergence is probably due to a frustration of the magnetic interactions between Cu andmore » Ir, with a high frustration factor of f≈25. - Graphical abstract: A new member of the A{sub 2}B′B″O{sub 6} double-perovskite family with JT-active Cu{sup II} at the B′ site and Ir{sup VI} at the B″ site is synthesized through high pressure synthesis and characterized for the structural and magnetic properties. - Highlights: • New member of the A{sub 2}CuB″O{sub 6} double-perovskite family is synthesized with B″=Ir. • Stabilization of Ir{sup VI} requires the use of high oxygen pressure synthesis. • Crystal structure is tetragonally distorted due to JT-active Cu{sup II}. • Divergence of ZFC and FC curves is seen below the T{sub N} of 15 K. • This is presumably due to a frustration effect.« less

Crystal structures of copper(II) chloride, copper(II) bromide, and copper(II) nitrate complexes with pyridine-2-carbaldehyde thiosemicarbazone

NASA Astrophysics Data System (ADS)

Chumakov, Yu. M.; Tsapkov, V. I.; Jeanneau, E.; Bairac, N. N.; Bocelli, G.; Poirier, D.; Roy, J.; Gulea, A. P.

2008-09-01

The crystal structures of chloro-(2-formylpyridinethiosemicarbazono)copper dimethyl sulfoxide solvate ( I), bromo-(2-formylpyridinethiosemicarbazono)copper ( II), and (2-formylpyridinethiosemicarbazono)copper(II) nitrate dimethyl sulfoxide solvate ( III) are determined using X-ray diffraction. In the crystals, complexes I and II form centrosymmetric dimers in which the thiosemicarbazone sulfur atom serves as a bridge and occupies the fifth coordination site of the copper atom of the neighboring complex related to the initial complex through the center of symmetry. In both cases, the coordination polyhedron of the complexing ion is a distorted tetragonal bipyramid. Complex III in the crystal structure forms polymer chains in which the copper atom of one complex forms the coordination bond with the thicarbamide nitrogen atom of the neighboring complex. In this structure, the coordination polyhedron of the central atom is an elongated tetragonal bipyramid. It is established that complexes I III at a concentration of 10-5 mol/l selectively inhibit the growth of 60 to 90 percent of the cancer tumor cells of the human myeloid leukemia (HL-60).

Doping effects on structural and magnetic properties of Heusler alloys Fe2Cr1-xCoxSi

NASA Astrophysics Data System (ADS)

Liu, Yifan; Ren, Lizhu; Zheng, Yuhong; He, Shikun; Liu, Yang; Yang, Ping; Yang, Hyunsoo; Teo, Kie Leong

2018-05-01

In this work, 30nm Fe2Cr1-xCoxSi (FCCS) magnetic films were deposited on Cr buffered MgO (100) substrates by sputtering. Fe2Cr0.5Co0.5Si exhibits the largest magnetization and optimal ordered L21 cubic structure at in-situ annealing temperature (Tia) of 450°C. The Co composition dependence of crystalline structures, surface morphology, defects, lattice distortions and their correlation with the magnetic properties are analyzed in detail. The Co-doped samples show in-plane M-H loops with magnetic squareness ratio of 1 and increasing anisotropy energy density with Co composition. Appropriate Co doping composition promotes L21 phase but higher Co composition converts L21 to B2 phase. Doping effect and lattice mismatch both are proved to increase the defect density. In addition, distortions of the FCCS lattice are found to be approximately linear with Co composition. The largest lattice distortion (c/a) is 0.969 for Fe2Cr0.25Co0.75Si and the smallest is 0.983 for Fe2CrSi. Our analyses suggest that these tetragonal distortions mainly induced by an elastic stress from Cr buffer account for the large in-plane anisotropy energy. This work paves the way for further tailoring the magnetic and structural properties of quaternary Heusler alloys.

A comprehensive study on the structural evolution of HfO 2 thin films doped with various dopants

DOE PAGES

Park, Min Hyuk; Schenk, Tony; Fancher, Christopher M.; ...

2017-04-19

The origin of the unexpected ferroelectricity in doped HfO 2 thin films is now considered to be the formation of a non-centrosymmetric Pca2 1 orthorhombic phase. Due to the polycrystalline nature of the films as well as their extremely small thickness (~10 nm) and mixed orientation and phase composition, structural analysis of doped HfO 2 thin films remains a challenging task. As a further complication, the structural similarities of the orthorhombic and tetragonal phase are difficult to distinguish by typical structural analysis techniques such as X-ray diffraction. To resolve this issue, the changes in the grazing incidence X-ray diffraction (GIXRD)more » patterns of HfO 2 films doped with Si, Al, and Gd are systematically examined. For all dopants, the shift of o111/ t101 diffraction peak is observed with increasing atomic layer deposition (ALD) cycle ratio, and this shift is thought to originate from the orthorhombic to P4 2/ nmc tetragonal phase transition with decreasing aspect ratio (2 a/(b + c) for orthorhombic and c/a for the tetragonal phase). For quantitative phase analysis, Rietveld refinement is applied to the GIXRD patterns. A progressive phase transition from P2 1/c monoclinic to orthorhombic to tetragonal is confirmed for all dopants, and a strong relationship between orthorhombic phase fraction and remanent polarization value is uniquely demonstrated. The concentration range for the ferroelectric properties was the narrowest for the Si-doped HfO 2 films. As a result, the dopant size is believed to strongly affect the concentration range for the ferroelectric phase stabilization, since small dopants can strongly decrease the free energy of the tetragonal phase due to their shorter metal–oxygen bonds.« less

A comprehensive study on the structural evolution of HfO 2 thin films doped with various dopants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Park, Min Hyuk; Schenk, Tony; Fancher, Christopher M.

The origin of the unexpected ferroelectricity in doped HfO 2 thin films is now considered to be the formation of a non-centrosymmetric Pca2 1 orthorhombic phase. Due to the polycrystalline nature of the films as well as their extremely small thickness (~10 nm) and mixed orientation and phase composition, structural analysis of doped HfO 2 thin films remains a challenging task. As a further complication, the structural similarities of the orthorhombic and tetragonal phase are difficult to distinguish by typical structural analysis techniques such as X-ray diffraction. To resolve this issue, the changes in the grazing incidence X-ray diffraction (GIXRD)more » patterns of HfO 2 films doped with Si, Al, and Gd are systematically examined. For all dopants, the shift of o111/ t101 diffraction peak is observed with increasing atomic layer deposition (ALD) cycle ratio, and this shift is thought to originate from the orthorhombic to P4 2/ nmc tetragonal phase transition with decreasing aspect ratio (2 a/(b + c) for orthorhombic and c/a for the tetragonal phase). For quantitative phase analysis, Rietveld refinement is applied to the GIXRD patterns. A progressive phase transition from P2 1/c monoclinic to orthorhombic to tetragonal is confirmed for all dopants, and a strong relationship between orthorhombic phase fraction and remanent polarization value is uniquely demonstrated. The concentration range for the ferroelectric properties was the narrowest for the Si-doped HfO 2 films. As a result, the dopant size is believed to strongly affect the concentration range for the ferroelectric phase stabilization, since small dopants can strongly decrease the free energy of the tetragonal phase due to their shorter metal–oxygen bonds.« less

Structure and Stability of Carboxylate Complexes. 20. Diaqua Bis(methoxyacetato) Complexes of Nickel(II), Copper(II), and Zinc(II): A Structural Study of the Dynamic Pseudo-Jahn-Teller Effect.

PubMed

Prout, Keith; Edwards, Alison; Mtetwa, Victor; Murray, Jon; Saunders, John F.; Rossotti, Francis J. C.

1997-06-18

The crystal structure of trans-diaquabis(methoxyacetato)copper(II), C(6)H(14)O(8)Cu, has been determined by neutron diffraction at 4.2 K (monoclinic, P2(1)/n, a = 6.88(1), b = 7.19(1), c = 9.77(2) Å, gamma = 95.7(1) degrees, (Z = 2)) and by X-ray diffraction at 125, 165, 205, 240, 265, 295, and 325 K. These measurements show that there is no phase change in the temperature range 4.2-325 K. The copper(II) coordination at 4.2 K is a tetragonally distorted elongated rhombic octahedron (Cu-OOC 1.955(1), Cu-OMe 2.209(1), and Cu-OH(2) 2.031(2) Å). As the temperature increases to 325 K, the Cu-OOC bonds shorten slightly to 1.934(5) Å, the Cu-OMe bonds shorten more markedly to 2.137(4) Å, and Cu-OH(2) lengthens to 2.155(6) Å to give a tetragonally distorted compressed rhombic octahedron. For comparison the structure of the isomorphous nickel(II) complex (monoclinic, P2(1)/n, a = 6.633(1), b = 7.192(1), c = 10.016(2) Å, gamma = 98.30(2) degrees, (Z = 2)) has been redetermined at 295 K and the structure of the analogous zinc(II) complex (orthorhombic, F2dd, a = 7.530(1), b = 13.212(1), c = 21.876(2) Å (Z = 8)) has also been determined. The nickel(II) complex has an almost regular trans (centrosymmetric) octahedral coordination (Ni-OOC 2.022(1), Ni-OMe 2.043(1), and Ni-OH(2) 2.077(2) Å). However, zinc(II) has a very distorted octahedral coordination with the zinc atom on a 2-fold axis with the water molecules and the methoxy ligators cis and the carboxylate ligators trans (Zn-OOC 1.985(1), Zn-OMe 2.304(2), and Zn-OH(2) 2.038(2) Å). The variation in the dimensions of the copper(II) coordination sphere is discussed in terms of static (low temperature) and planar dynamic (high temperature) pseudo-Jahn-Teller effects.

Nanowire Ice of Phase VI and Distorted VII in Mesoporous Silica Nanotorus Superlattice

NASA Astrophysics Data System (ADS)

Zhu, Jinlong; Zhang, Jianzhong; Zhao, Yusheng

2014-03-01

The motivation of nano H2O realization and characterization is the highly polarized nature of H2O molecules and the spatial hydrogen bonded networks both in liquid and solid form. The hydrogen bonding character of water molecules results in a remarkably rich phase diagram in the pressure-temperature space. Water/Ice confined in nanochannels showed novel structures and properties as results of hydrophobic and hydrophilic interactions and hydrogen bonding interaction between water molecule and the surface of nanochannel. Studies on nano H2O can provide potential pathway to understand the complicated structure evolutions of ice in the P- T space, because the interplay between nano-confinement and strong intermolecular hydrogen interactions can lead to even richer ice structures which were not found in the none-confined bulk form. The high pressure experiment indicated that the pressure of nanowire ice VI and VII shifted up to 1.7 GPa and 2.5 GPa, and about ~ 0.65 GPa and 0.4 GPa higher than that of normal ice. The nano size effect and the strength of mesoporous silica nanotorus are responsible for the pressure shifts of ice phase regions. More pronounced, the cubic ice VII changed into a tetragonal distorted ``psuedocubic'' structure of the nanowire ice when confined in the mesoporous tubes. The degree of tetragonality increased with increasing pressure, which is resulted from the uniaxial pressure nanowire ice felt, and the anisotropic hydrogen bonding interactions including the H2O-H2O hydrogen bonds in the bulk of the ice and the H2O-silica -OH hydrogen bonds between the interface of nanowire ice and mesoporous silica. The experimental work has benefited from the use of CHESS at Cornell University, which is supported by the NSF award DMR-0936384.

Structure and interstitial iodide migration in hybrid perovskite methylammonium lead iodide

NASA Astrophysics Data System (ADS)

Minns, J. L.; Zajdel, P.; Chernyshov, D.; van Beek, W.; Green, M. A.

2017-05-01

Hybrid perovskites form an emerging family of exceptional light harvesting compounds. However, the mechanism underpinning their photovoltaic effect is still far from understood, which is impeded by a lack of clarity on their structures. Here we show that iodide ions in the methylammonium lead iodide migrate via interstitial sites at temperatures above 280 K. This coincides with temperature dependent static distortions resulting in pseudocubic local symmetry. Based on bond distance analysis, the migrating and distorted iodines are at lengths consistent with the formation of I2 molecules, suggesting a 2I--->I2+2e- redox couple. The actual formula of this compound is thus (CH3NH3)PbI3-2x(I2)x where x~0.007 at room temperature. A crucial feature of the tetragonal structure is that the methylammonium ions do not sit centrally in the A-site cavity, but disordered around two off-centre orientations that facilitate the interstitial ion migration via a gate opening mechanism.

Luminescent properties under X-ray excitation of Ba(1-x)PbxWO4 disordered solid solution

NASA Astrophysics Data System (ADS)

Bakiz, B.; Hallaoui, A.; Taoufyq, A.; Benlhachemi, A.; Guinneton, F.; Villain, S.; Ezahri, M.; Valmalette, J.-C.; Arab, M.; Gavarri, J.-R.

2018-02-01

A series of polycrystalline barium-lead tungstate Ba1-xPbxWO4 with 0 ≤ x ≤ 1 was synthesized using a classical solid-state method with thermal treatment at 1000 °C. These materials were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier Transform Raman (FT-Raman) spectroscopy. X-ray diffraction profile analyses were performed using Rietveld method. These materials crystallized in the scheelite tetragonal structure and behaved as quasi ideal solid solution. Raman spectroscopy confirmed the formation of the solid solution. Structural distortions were evidenced in X-ray diffraction profiles and in vibration Raman spectra. The scanning electron microscopy experiments showed large and rounded irregular grains. Luminescence experiments were performed under X-ray excitation. The luminescence emission profiles have been interpreted in terms of four Gaussian components, with a major contribution of blue emission. The integrated intensity of luminescence reached a maximum value in the composition range x = 0.3-0.6, in relation with distortions of crystal lattice.

Crystal structure and superconductivity in atomic hydrogen: Deformation between I41/amd and Fddd

NASA Astrophysics Data System (ADS)

Ishikawa, T.; Nagara, H.; Oda, T.; Suzuki, N.; Shimizu, K.

2017-10-01

We investigated crystal structures of solid metallic hydrogen using the potential energy surface trekking for structure search. We applied this technique to a tetragonal I41/amd structure at pressures of 500 and 600 GPa and obtained the transformation into multiple orthorhombic Fddd structures, which are formed by distortions in the ab plane of I41/amd. The potential barriers are easily surmounted by few trekking steps, which indicates that in solid metallic hydrogen crystal structure is softened with respect to the distortion and is easily fluctuated among the I41/amd and Fddd structures. Calculated superconducting critical temperatures show 269 K for I41/amd and 263 K for Fddd at 500 GPa. The structures are softened and the electron-phonon coupling are enhanced with pressurization to 600 GPa. As the results, the superconducting critical temperature is increased to 281 K for I41/amd, whereas it is decreased to 252 K for Fddd owing to its larger phonon softening than that of I41/amd.

Synthesis, spectroscopic and thermal studies of the copper(II) aspartame chloride complex

NASA Astrophysics Data System (ADS)

Çakır, S.; Coşkun, E.; Naumov, P.; Biçer, E.; Bulut, İ.; İçbudak, H.; Çakır, O.

2002-08-01

Aspartame adduct of copper(II) chloride Cu(Asp) 2Cl 2·2H 2O (Asp=aspartame) is synthesized and characterized by elemental analysis, FT IR, UV/vis, ESR spectroscopies, TG, DTG, DTA measurements and molecular mechanics calculations. Aqueous solution of the green solid absorbs strongly at 774 and 367 nm. According to the FT IR spectra, the aspartame moiety coordinates to the copper(II) ion via its carboxylate ends, whereas the ammonium terminal groups give rise to hydrogen bonding network with the water, the chloride ions or neighboring carboxylate groups. The results suggest tetragonally distorted octahedral environment of the copper ions.

Effect of thermal history on Mossbauer signature and hyperfine interaction parameters of copper ferrite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Modi, K. B., E-mail: kunalbmodi2003@yahoo.com; Raval, P. Y.; Dulera, S. V.

Two specimens of copper ferrite, CuFe{sub 2}O{sub 4}, have been synthesized by double sintering ceramic technique with different thermal history i.e. slow cooled and quenched. X-ray diffractometry has confirmed single phase fcc spinel structure for slow cooled sample while tetragonal distortion is present in quenched sample. Mossbauer spectral analysis for slow-cooled copper ferrite reveals super position of two Zeeman split sextets along with paramagnetic singlet in the centre position corresponds to delafossite (CuFeO{sub 2}) phase that is completely absent in quenched sample. The hyperfine interaction parameters are highly influenced by heat treatment employed.

Investigation of structural and mechanical properties of rare-earth bismuthide (RBi, R=Ce & Pr) with the NaCl structure at high pressure

NASA Astrophysics Data System (ADS)

Yaduvanshi, Namrata; Kapoor, Shilpa; Singh, Sadhna

2018-05-01

We have investigated the structural and mechanical properties of Cerium and Praseodymium Bismuthides under pressure by means of a three body interaction potential model which includes long range columbic interaction, three body interactions and short range overlap repulsive interaction operative up to second nearest neighbor. These compounds shows transition from NaCl structure to body-centered tetragonal (BCT) structure (distorted CsCl-type P4/mmm). The elastic constants and their properties are also reported. Our calculated results of phase transitions and volume collapses of these compounds show a good agreement with available theoretical and experimental results.

Charge Fluctuations in the NdO1-xFxBiS2 Superconductors

NASA Astrophysics Data System (ADS)

Athauda, Anushika; Mizuguchi, Yoshikazu; Nagao, Masanori; Neuefeind, Joerg; Louca, Despina

2017-12-01

The local atomic structure of superconducting NdO1-xFxBiS2 (x = 0.2 and 0.4) is investigated using neutron diffraction and the pair density function analysis technique. In the non-superconducting x = 0.2 composition, ferrodistortive displacements of the pyramidal sulfur ions break the tetragonal symmetry and a superlattice structure emerges with peaks appearing at h + k odd reflections superimposed on the even reflections of the P4/nmm symmetry. In the superconducting x = 0.4 composition, similar ferrodistortive displacements are observed but with different magnitudes coupled with in-plane Bi distortions which are indicative of charge fluctuations.

Role of relativity in high-pressure phase transitions of thallium.

PubMed

Kotmool, Komsilp; Chakraborty, Sudip; Bovornratanaraks, Thiti; Ahuja, Rajeev

2017-02-20

We demonstrate the relativistic effects in high-pressure phase transitions of heavy element thallium. The known first phase transition from h.c.p. to f.c.c. is initially investigated by various relativistic levels and exchange-correlation functionals as implemented in FPLO method, as well as scalar relativistic scheme within PAW formalism. The electronic structure calculations are interpreted from the perspective of energetic stability and electronic density of states. The full relativistic scheme (FR) within L(S)DA performs to be the scheme that resembles mostly with experimental results with a transition pressure of 3 GPa. The s-p hybridization and the valence-core overlapping of 6s and 5d states are the primary reasons behind the f.c.c. phase occurrence. A recent proposed phase, i.e., a body-centered tetragonal (b.c.t.) phase, is confirmed with a small distortion from the f.c.c. phase. We have also predicted a reversible b.c.t. → f.c.c. phase transition at 800 GPa. This finding has been suggested that almost all the III-A elements (Ga, In and Tl) exhibit the b.c.t. → f.c.c. phase transition at extremely high pressure.

Towards novel multiferroic and magnetoelectric materials: dipole stability in tetragonal tungsten bronzes

PubMed Central

Rotaru, Andrei; Miller, Andrew J.; Arnold, Donna C.; Morrison, Finlay D.

2014-01-01

We discuss the strategy for development of novel functional materials with the tetragonal tungsten bronze structure. From the starting composition Ba6GaNb9O30, the effect of A- and B-site substitutions on the dielectric properties is used to develop an understanding of the origin and stability of the dipolar response in these compounds. Both tetragonal strain induced by large B-site cations and local strain variations created by isovalent A-site substitutions enhance dipole stability but result in a dilute, weakly correlated dipolar response and canonical relaxor behaviour. Decreasing cation size at the perovskite A2-site increases the dipolar displacements in the surrounding octahedra, but insufficiently to result in dipole ordering. Mechanisms introducing small A-site lanthanide cations and incorporation of A-site vacancies to induce ferroelectricity and magnetism are presented. PMID:24421377

Structural investigations of vanadyl doped Nb2O5·K2O·B2O3 glasses

NASA Astrophysics Data System (ADS)

Anshu; Sanghi, S.; Agarwal, A.; Lather, M.; Bhatnagar, V.; Khasa, S.

2009-07-01

Pottasium nioborate glasses of composition xNb2O5·(30-x)K2O·69B2O3 containing 1 mol % of V2O5 were prepared by melt quench technique (1473K, 1h). The electron paramagnetic resonance spectra of VO2+ in these glasses have been recorded in X- band (v approx 9.14 GHz) at room temperature (RT). The spin Hamiltonian parameters, dipolar hyperfine coupling parameters, P and Fermi contact interaction parameter, K have been calculated. It is found that V4+ ions in these glasses exist as VO2+ in octahedral coordination with a tetragonal distortion. The tetragonality of V4+O6 complex decreases with increasing Nb2O5: K2O ratio and also there is an expansion of 3dXY orbit of unpaired electron in the vanadium ion. The study of IR transmission spectra over a range 400- 4000 cm-1 depicts the presence of both BO3 and BO4 structural units and Nb5+ ions are incorporated into the glass network as NbO6 octahedra, substituting BO4 groups.

Dielectric properties of (K0.5Na0.5)NbO3-(Bi0.5Li0.5)ZrO3 lead-free ceramics as high-temperature ceramic capacitors

NASA Astrophysics Data System (ADS)

Yan, Tianxiang; Han, Feifei; Ren, Shaokai; Ma, Xing; Fang, Liang; Liu, Laijun; Kuang, Xiaojun; Elouadi, Brahim

2018-04-01

(1 - x)K0.5Na0.5NbO3- x(Bi0.5Li0.5)ZrO3 (labeled as (1 - x)KNN- xBLZ) lead-free ceramics were fabricated by a solid-state reaction method. A research was conducted on the effects of BLZ content on structure, dielectric properties and relaxation behavior of KNN ceramics. By combining the X-ray diffraction patterns with the temperature dependence of dielectric properties, an orthorhombic-tetragonal phase coexistence was identified for x = 0.03, a tetragonal phase was determined for x = 0.05, and a single rhombohedral structure occurred at x = 0.08. The 0.92KNN-0.08BLZ ceramic exhibits a high and stable permittivity ( 1317, ± 15% variation) from 55 to 445 °C and low dielectric loss (≤ 6%) from 120 to 400 °C, which is hugely attractive for high-temperature capacitors. Activation energies of both high-temperature dielectric relaxation and dc conductivity first increase and then decline with the increase of BLZ, which might be attributed to the lattice distortion and concentration of oxygen vacancies.

EPR and optical absorption studies of paramagnetic molecular ion (VO2+) in Lithium Sodium Acid Phthalate single crystal

NASA Astrophysics Data System (ADS)

Subbulakshmi, N.; Kumar, M. Saravana; Sheela, K. Juliet; Krishnan, S. Radha; Shanmugam, V. M.; Subramanian, P.

2017-12-01

Electron Paramagnetic Resonance (EPR) spectroscopic studies of VO2+ ions as paramagnetic impurity in Lithium Sodium Acid Phthalate (LiNaP) single crystal have been done at room temperature on X-Band microwave frequency. The lattice parameter values are obtained for the chosen system from Single crystal X-ray diffraction study. Among the number of hyperfine lines in the EPR spectra only two sets are reported from EPR data. The principal values of g and A tensors are evaluated for the two different VO2+ sites I and II. They possess the crystalline field around the VO2+ as orthorhombic. Site II VO2+ ion is identified as substitutional in place of Na1 location and the other site I is identified as interstitial location. For both sites in LiNaP, VO2+ are identified in octahedral coordination with tetragonal distortion as seen from the spin Hamiltonian parameter values. The ground state of vanadyl ion in the LiNaP single crystal is dxy. Using optical absorption data the octahedral and tetragonal parameters are calculated. By correlating EPR and optical data, the molecular orbital bonding parameters have been discussed for both sites.

Effects of Purification on the Crystallization of Lysozyme

NASA Technical Reports Server (NTRS)

Ewing, Felecia L.; Forsythe, Elizabeth L.; Van Der Woerd, Mark; Pusey, Marc L.

1996-01-01

We have additionally purified a commercial lysozyme preparation by cation exchange chromatography, followed by recrystallization. This material is 99.96% pure with respect to macromolecular impurities. At basic pH, the purified lysozyme gave only tetragonal crystals at 20 C. Protein used directly from the bottle, prepared by dialysis against distilled water, or which did not bind to the cation exchange column had considerably altered crystallization behavior. Lysozyme which did not bind to the cation exchange column was subsequently purified by size exclusion chromatography. This material gave predominately bundles of rod-shaped crystals with some small tetragonal crystals at lower pHs. The origin of the bundled rod habit was postulated to be a thermally dependent tetragonal- orthorhombic change in the protein structure. This was subsequently ruled out on the basis of crystallization behavior and growth rate experiments. This suggests that heterogeneous forms of lysozyme may be responsible. These results demonstrate three classes of impurities: (1) small molecules, which may be removed by dialysis; (2) macromolecules, which are removable by chromatographic techniques; and (3) heterogeneous forms of the protein, which can be removed in this case by cation exchange chromatography. Of these, heterogeneous forms of the lysozyme apparently have the greatest affect on its crystallization behavior.

Enhanced piezoelectricity in A B O3 ferroelectrics via intrinsic stress-driven flattening of the free-energy profile

NASA Astrophysics Data System (ADS)

Feng, Yu; Li, Wei-Li; Yu, Yang; Jia, He-Nan; Qiao, Yu-Long; Fei, Wei-Dong

2017-11-01

An approach to greatly enhance the piezoelectric properties (˜4 00 pC/N) of the tetragonal BaTi O3 polycrystal using a small number of A -site acceptor-donor substitutions [D. Xu et al., Acta Mater. 79, 84 (2014), 10.1016/j.actamat.2014.07.023] has been proposed. In this study, Pb (ZrTi ) O3 (PZT) based polycrystals with various crystal symmetries (tetragonal, rhombohedral, and so on) were chosen to investigate the piezoelectricity enhancement mechanism. X-ray diffraction results show that doping generates an intrinsic uniaxial compressive stress along the [001] pc direction in the A B O3 lattices. Piezoelectric maps in the parameter space of temperature and Ti concentration in the PZT and doped system show a more significant enhancement effect of L i+-A l3 + codoping in tetragonal PZT than in the rhombohedral phase. Phenomenological thermodynamic analysis indicates that the compressive stress results in more serious flattening of the free-energy profile in tetragonal PZT, compared with that in the rhombohedral phase. The chemical stress obtained by this acceptor-donor codoping can be utilized to optimize the piezoelectric performance on the tetragonal-phase site of the morphotropic phase boundary in the PZT system. The present study provides a promising route to the large piezoelectric effect induced by chemical-stress-driven flattening of the free-energy profile.

Template assisted strain tuning and phase stabilization in epitaxial BiFeO3 thin films

NASA Astrophysics Data System (ADS)

Saj Mohan M., M.; Ramadurai, Ranjith

2018-04-01

Strain engineering is a key to develop novel properties in functional materials. We report a strain mediated phase stabilization and epitaxial growth of bismuth ferrite(BiFeO3) thin films on LaAlO3 (LAO) substrates. The strain in the epitaxial layer is controlled by controlling the thickness of bottom electrode where the thickness of the BFO is kept constant. The thickness of La0.7Sr0.3MnO3(LSMO) template layer was optimized to grow completely strained tetragonal, tetragonal/rhombohedral mixed phase and fully relaxed rhombohedral phase of BFO layers. The results were confirmed with coupled-θ-2θ scan, and small area reciprocal space mapping. The piezoelectric d33 (˜ 45-48 pm/V) coefficient of the mixed phase was relatively larger than the strained tetragonal and relaxed rhombohedral phase for a given thickness.

Experimental and Theoretical Approaches for the Surface Interaction between Copper and Activated Sludge Microorganisms at Molecular Scale

NASA Astrophysics Data System (ADS)

Luo, Hong-Wei; Chen, Jie-Jie; Sheng, Guo-Ping; Su, Ji-Hu; Wei, Shi-Qiang; Yu, Han-Qing

2014-11-01

Interactions between metals and activated sludge microorganisms substantially affect the speciation, immobilization, transport, and bioavailability of trace heavy metals in biological wastewater treatment plants. In this study, the interaction of Cu(II), a typical heavy metal, onto activated sludge microorganisms was studied in-depth using a multi-technique approach. The complexing structure of Cu(II) on microbial surface was revealed by X-ray absorption fine structure (XAFS) and electron paramagnetic resonance (EPR) analysis. EPR spectra indicated that Cu(II) was held in inner-sphere surface complexes of octahedral coordination with tetragonal distortion of axial elongation. XAFS analysis further suggested that the surface complexation between Cu(II) and microbial cells was the distorted inner-sphere coordinated octahedra containing four short equatorial bonds and two elongated axial bonds. To further validate the results obtained from the XAFS and EPR analysis, density functional theory calculations were carried out to explore the structural geometry of the Cu complexes. These results are useful to better understand the speciation, immobilization, transport, and bioavailability of metals in biological wastewater treatment plants.

First-principles study of intermetallic phase stability in the ternary Ti-Al-Nb alloy system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Asta, M.; Ormeci, A.; Wills, J.M.

The stability of bcc-based phases in the Ti-Al-Nb alloy system has been studied from first-principles using a combination of ab-initio total energy and cluster variation method (CVM) calculations. Total energies have been computed for 18 binary and ternary bcc superstructures in order to determine low temperature ordering tendencies. From the results of these calculations a set of effective cluster interaction parameters have been derived. These interaction parameters are required input for CVM computations of alloy thermodynamic properties. The CVM has been used to study the effect of composition on finite-temperature ordering tendencies and site preferences for bcc-based phases. Strong orderingmore » tendencies are observed for binary Nb-Al and Ti-Al bcc phases as well as for ternary alloys with compositions near Ti{sub 2}AlNb. For selected superstructures we have also analyzed structural stabilities with respect to tetragonal distortions which transform the bcc into an fcc lattice. Instabilities with respect to such distortions are found to exist for binary but not ternary bcc compounds.« less

[15]aneN4S: synthesis, thermodynamic studies and potential applications in chelation therapy.

PubMed

Torres, Nuno; Gonçalves, Sandrina; Fernandes, Ana S; Machado, J Franco; de Brito, Maria J Villa; Oliveira, Nuno G; Castro, Matilde; Costa, Judite; Cabral, Maria F

2014-01-03

The purpose of this work was to synthesize and characterize the thiatetraaza macrocycle 1-thia-4,7,10,13-tetraazacyclopentadecane ([15]aneN4S). Its acid-base behaviour was studied by potentiometry at 25 °C and ionic strength 0.10 M in KNO3. The protonation sequence of this ligand was investigated by 1H-NMR titration that also allowed the determination of protonation constants in D2O. Binding studies of [15]aneN4S with Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Hg2+ and Pb2+ metal ions were further performed under the same experimental conditions. The results demonstrated that this compound has a higher selectivity and thermodynamic stability for Hg2+ and Cu2+, followed by Ni2+. The UV-visible-near IR spectroscopies and magnetic moment data for the Co(II) and Ni(II) complexes indicated a tetragonal distorted coordination geometry for both metal centres. The value of magnetic moment and the X-band EPR spectra of the Cu(II) complex are consistent with a distorted square pyramidal geometry.

A comparison study of the Born effective charges and dielectric properties of the cubic, tetragonal, monoclinic, ortho-I, ortho-II and ortho-III phases of zirconia

NASA Astrophysics Data System (ADS)

Zhang, Yan; Chen, Hua-Xin; Duan, Li; Fan, Ji-Bin; Ni, Lei; Ji, Vincent

2018-07-01

Using density-functional perturbation theory, we systematically investigate the Born effective charges and dielectric properties of cubic, tetragonal, monoclinic, ortho-I (Pbca), ortho-II (Pnma) and ortho-III (Pca21) phases of ZrO2. The magnitudes of the Born effective charges of the Zr and oxygen atoms are greater than their nominal ionic valences (+4 for Zr and -2 for oxygen), indicating a strong dynamic charge transfer from Zr atoms to O atoms and a mixed covalent-ionic bonding in six phases of ZrO2. For all six phases of ZrO2, the electronic contributions εij∞ to the static dielectric constant are rather small (range from 5 to 6.5) and neither strongly anisotropic nor strongly dependent on the structural phase, while the ionic contributions εijion to the static dielectric constant are large and not only anisotropic but also dependent on the structural phase. The average dielectric constant εbar0 of the six ZrO2 phases decreases in the sequence of tetragonal, cubic, ortho-II (Pnma), ortho-I (Pbca), ortho-III (Pca21) and monoclinic. So among six phases of ZrO2, the tetragonal and cubic phases are two suitable phases to replace SiO2 as the gate dielectric material in modern integrated-circuit technology. Furthermore, for the tetragonal ZrO2 the best orientation is [100].

Strain-induced tetragonal distortions and multiferroic properties in polycrystalline Sr1 -xB axMn O3 (x =0.43 -0.45 ) perovskites

NASA Astrophysics Data System (ADS)

Somaily, H.; Kolesnik, S.; Mais, J.; Brown, D.; Chapagain, K.; Dabrowski, B.; Chmaissem, O.

2018-05-01

We report the structure-property phase diagram of unique single-ion type-1 multiferroic pseudocubic Sr1 -xB axMn O3 perovskites. Employing a specially designed multistep reduction-oxidation synthesis technique, we have synthesized Sr1 -xB axMn O3 compositions in their polycrystalline form with a significantly extended Ba solubility limit that is only rivaled by a very limited number of crystals and thin films grown under nonequilibrium conditions. Understanding the multiferroic interplay with structure in Sr1 -xB axMn O3 is of great importance as it opens the door wide to the development of newer materials from the parent (A A' ) (B B' ) O3 system with enhanced properties. To this end, using a combination of time-of-flight neutron and synchrotron x-ray scattering techniques, we determined the exact structures and quantified the Mn and oxygen polar distortions above and below the ferroelectric Curie temperature TC and the Néel temperature TN. In its ferroelectric state, the system crystalizes in the noncentrosymmetric tetragonal P 4 m m space group, which gives rise to a large electric dipole moment Ps, in the z direction, of 18.4 and 29.5 μ C /c m2 for x =0.43 and 0.45, respectively. The two independently driven ferroelectric and magnetic order parameters are single-handedly accommodated by the Mn sublattice leading to a novel strain-assisted multiferroic behavior in agreement with many theoretical predictions. Our neutron diffraction results demonstrate the large and tunable suppression of the ferroelectric order at the onset of AFM ordering and confirm the coexistence and strong coupling of the two ferroic orders below TN. The refined magnetic moments confirm the strong covalent bonding between Mn and the oxygen anions, which is necessary for stabilizing the ferroelectric phase.

Strain-induced tetragonal distortions and multiferroic properties in polycrystalline Sr 1 - x B a x Mn O 3 ( x = 0.43 - 0.45 ) perovskites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Somaily, H.; Kolesnik, S.; Mais, J.

Here, we report a comprehensive structure-property phase diagram of unique single-ion type-1 multiferroic pseudocubic Sr 1-xBa xMnO 3 perovskites. Employing a specially designed multi-step reduction-oxidation synthesis technique, we describe the successful synthesis of previously unknown Sr 1-xBa xMnO 3 compositions in their polycrystalline form with a significantly extended Ba solubility limit that is only rivaled by a very limited number of crystals and thin films grown under non-equilibrium conditions. Understanding the multiferroic interplay with structure in Sr 1-xBa xMnO 3 is of great importance as it opens the door wide to the development of newer materials from the parent (AA’)(BB’)more » O 3 system with enhanced properties. To this end, using a combination of time-of-flight neutron and synchrotron x-ray scattering techniques, we determined the exact structures and quantified the Mn and oxygen polar distortions above and below T C and T N. In its ferroelectric state, the system crystalizes in the noncentrosymmetric tetragonal P4mm space group which gives rise to a large electric dipole moment P s, in the z-direction, of 18.4 and 29.5 µC/cm 2 for x = 0.43 and 0.45, respectively. The two independently driven ferroelectric and magnetic order parameters are single-handedly accommodated by the Mn sublattice leading to a novel strain-assisted multiferroic behavior in agreement with many theoretical predictions. Our neutron diffraction results demonstrate the large and tunable suppression of the ferroelectric order at the onset of AFM ordering and confirm the coexistence and strong coupling of the two ferroic orders below T N. The refined magnetic moments confirm the strong covalent bonding between Mn and the oxygen anions which is necessary for stabilizing the ferroelectric phase.« less

Spin-phonon coupling and high-pressure phase transitions of RMnO 3 (R=Ca and Pr): An inelastic neutron scattering and first-principles study

DOE PAGES

Mishra, S. K.; Gupta, M. K.; Mittal, R.; ...

2016-06-22

Here, we report inelastic neutron scattering measurements over 7–1251 K in CaMnO 3 covering various phase transitions, and over 6–150 K in PrMnO 3 covering the magnetic transition. The excitations around 20 meV in CaMnO 3 and at 17 meV in PrMnO 3 at low temperatures are found to be associated with magnetic origin. We observe coherent magnetic neutron scattering in localized regions in reciprocal space and show it to arise from long-range correlated magnetic spin-waves below the magnetic transition temperature (TN) and short-range stochastic spin-spin fluctuations above T N. In spite of the similarity of the structure of themore » two compounds, the neutron inelastic spectrum of PrMnO 3 exhibits broad features at 150 K unlike well-defined peaks in the spectrum of CaMnO 3. This might result from the difference in the nature of interactions in the two compounds (magnetic and Jahn-Teller distortion). Ab initio phonon calculations have been used to interpret the observed phonon spectra. The ab initio calculations at high pressures show that the variations of Mn-O distances are isotropic for CaMnO 3 and highly anisotropic for PrMnO 3. The calculation in PrMnO 3 shows the suppression of Jahn-Teller distortion and simultaneous insulator-to-metal transition. It appears that this transition may not be associated with the occurrence of the tetragonal phase above 20 GPa as reported in the literature, since the tetragonal phase is found to be dynamically unstable, although it is found to be energetically favored over the orthorhombic phase above 20 GPa. CaMnO 3 does not show any phase transition up to 60 GPa.« less

Strain-induced tetragonal distortions and multiferroic properties in polycrystalline Sr 1 - x B a x Mn O 3 ( x = 0.43 - 0.45 ) perovskites

DOE PAGES

Somaily, H.; Kolesnik, S.; Mais, J.; ...

2018-05-17

Here, we report a comprehensive structure-property phase diagram of unique single-ion type-1 multiferroic pseudocubic Sr 1-xBa xMnO 3 perovskites. Employing a specially designed multi-step reduction-oxidation synthesis technique, we describe the successful synthesis of previously unknown Sr 1-xBa xMnO 3 compositions in their polycrystalline form with a significantly extended Ba solubility limit that is only rivaled by a very limited number of crystals and thin films grown under non-equilibrium conditions. Understanding the multiferroic interplay with structure in Sr 1-xBa xMnO 3 is of great importance as it opens the door wide to the development of newer materials from the parent (AA’)(BB’)more » O 3 system with enhanced properties. To this end, using a combination of time-of-flight neutron and synchrotron x-ray scattering techniques, we determined the exact structures and quantified the Mn and oxygen polar distortions above and below T C and T N. In its ferroelectric state, the system crystalizes in the noncentrosymmetric tetragonal P4mm space group which gives rise to a large electric dipole moment P s, in the z-direction, of 18.4 and 29.5 µC/cm 2 for x = 0.43 and 0.45, respectively. The two independently driven ferroelectric and magnetic order parameters are single-handedly accommodated by the Mn sublattice leading to a novel strain-assisted multiferroic behavior in agreement with many theoretical predictions. Our neutron diffraction results demonstrate the large and tunable suppression of the ferroelectric order at the onset of AFM ordering and confirm the coexistence and strong coupling of the two ferroic orders below T N. The refined magnetic moments confirm the strong covalent bonding between Mn and the oxygen anions which is necessary for stabilizing the ferroelectric phase.« less

Tensile Strain Effects on the Magneto-transport in Calcium Manganese Oxide Thin Films: Comparison with its Hole-doped Counterpart

NASA Astrophysics Data System (ADS)

Lawson, Bridget; Neubauer, Samuel; Chaudhry, Adeel; Hart, Cacie; Ferrone, Natalie; Houston, David; Yong, Grace; Kolagani, Rajeswari

Magnetoresistance properties of the epitaxial thin films of doped rare earth manganites are known to be influenced by the effect of bi-axial strain induced by lattice mismatch with the substrate. In hole-doped manganites, the effect of both compressive and tensile strain is qualitatively consistent with the expected changes in unit cell symmetry from cubic to tetragonal, leading to Jahn-Teller strain fields that affect the energy levels of Mn3 + energy levels. Recent work in our laboratory on CaMnO3 thin films has pointed out that tetragonal distortions introduced by tensile lattice mismatch strain may also have the effect of modulating the oxygen content of the films in agreement with theoretical models that propose such coupling between strain and oxygen content. Our research focuses on comparing the magneto-transport properties of hole-doped manganite LaCaMnO3 thin films with that of its electron doped counter parts, in an effort to delineate the effects of oxygen stoichiometry changes on magneto-transport from the effects of Jahn-Teller type strain. Towson University Office of Undergraduate Research, Fisher Endowment Grant and Undergraduate Research Grant from the Fisher College of Science and Mathematics, Seed Funding Grant from the School of Emerging technologies and the NSF Grant ECCS 112856.

Thermoelastic behaviour of martensitic alloy in the vicinity of critical point in the stress-temperature phase diagram

NASA Astrophysics Data System (ADS)

L'vov, V. A.; Matsishin, N.; Glavatska, N.

2010-04-01

The theoretical phase diagram of the shape memory alloy, which exhibits the first-order martensitic phase transition of the cubic-tetragonal type, has been considered. The thermoelastic behaviour of the ultra-soft Ni-Mn-Ga alloy in the vicinity of the endpoint of the phase transitions line has been modelled. To this end, the strain-temperature and stress-strain dependencies have been computed with the account of the temperature dependence of the elastic modulus of the alloy. Two important features of thermoelastic behaviour of the alloy have been disclosed: (1) even in the case of complete stress-induced martensitic transformation (MT), the MT strain determined from the length of the plateaus at the stress-strain curves is smaller than the 'spontaneous' tetragonal distortion of the crystal lattice, which arises on cooling of the alloy and (2) the stress-strain loops may include the plateau-like segment even at temperatures above the critical temperature, which corresponds to the endpoint of the stress-strain phase diagram. These features render the observation of the endpoint of phase transitions line impossible with the help of the stress-strain tests and make preferable the direct structural studies of MTs in the stressed single-crystalline specimens.

Ab initio DFT+U study of He atom incorporation into UO(2) crystals.

PubMed

Gryaznov, Denis; Heifets, Eugene; Kotomin, Eugene

2009-09-07

We present and discuss results of the density functional theory (DFT) for perfect UO(2) crystals with He atoms in octahedral interstitial positions therein. We have calculated basic bulk crystal properties and He incorporation energies into the low temperature anti-ferromagnetic UO(2) phase using several exchange-correlation functionals within the spin-polarized local density (LDA) and generalized gradient (GGA) approximations. In all DFT calculations we included the on-site correlation corrections using the Hubbard model (DFT+U approach). We analysed a potential crystalline symmetry reduction from tetragonal down to orthorhombic structure and confirmed the presence of the Jahn-Teller effect in a perfect UO(2). We discuss also the problem of a conducting electronic state arising when He is placed into a tetragonal antiferromagnetic phase of UO(2) commonly used in defect modelling. Consequently, we found a specific monoclinic lattice distortion which allowed us to restore the semiconducting state and properly estimate He incorporation energies. Unlike the bulk properties, the He incorporation energy strongly depends on several factors, including the supercell size, the use of spin polarization, the exchange-correlation functionals and on-site correlation corrections. We compare our results for the He incorporation with the previous shell model and ab initio DFT calculations.

Response of a small-turboshaft-engine compression system to inlet temperature distortion

NASA Technical Reports Server (NTRS)

Biesiadny, T. J.; Klann, G. A.; Little, J. K.

1984-01-01

An experimental investigation was conducted into the response of a small-turboshaft-engine compression system to steady-state and transient inlet temperature distortions. Transient temperature ramps range from less than 100 K/sec to above 610 K/sec and generated instantaneous temperatures to 420 K above ambient. Steady-state temperature distortion levels were limited by the engine hardware temperature list. Simple analysis of the steady-state distortion data indicated that a particle separator at the engine inlet permitted higher levels of temperature distortion before onset of compressor surge than would be expected without the separator.

High-pressure behavior of cuprospinel CuFe 2O 4: Influence of the Jahn-Teller effect on the spinel structure

DOE PAGES

Kyono, Atsushi; Gramsch, Stephen A.; Nakamoto, Yuki; ...

2015-08-14

The Jahn-Teller-effect at Cu 2+ in cuprospinel CuFe 2O 4 was investigated using high-pressure, single crystal synchrotron x-ray diffraction (XRD) techniques at beamline BL10A at the Photon Factory, KEK, Japan. Six data sets were collected in the pressure range from ambient to 5.9 GPa at room temperature. Structural refinements based on the data were performed at 0.0, 1.8, 2.7, and 4.6 GPa. The unit cell volume of cuprospinel decreases continuously from 590.8 (6) Å 3 to 579.5 (8) Å 3 up to 3.8 GPa. Leastsquares fitting to a third-order Birch-Murnaghan equation of state yields zero-pressure volume V 0 = 590.7more » (1) Å 3 and bulk modulus K 0 = 188.1 (4.4) GPa with K’ fixed at 4.0. The crystal chemical composition determined by electron-probe analysis and x-ray site-occupancy refinement is represented as [Cu 0.526Fe 0.474] [6][Cu 0.074Fe 1.926]O 4. Most of the Cu 2+ are preferentially distributed onto the tetrahedral (T) site of the spinel structure. At 4.6 GPa, a cubic-tetragonal phase transition is indicated by a splitting of the a axis of the cubic structure into a smaller a axis and a longer c axis, with unit cell parameters a = 5.882 (1) Å and c = 8.337 (1) Å. The tetragonal crystal structure with space group I4 1/amd was refined to R1 = 0.0182 and wR2 = 0.0134 using observed 35 x-ray reflections. At the T site, the tetrahedral O-T-O bond angles along the c-axis direction of the unit cell decreases slightly from 109.47 ° to 108.7 (4) °, which generates a stretched tetrahedral geometry along the c-axis. The cubic-totetragonal transition induced by the Jahn-Teller effect at Cu 2+ is attributable to the angular distortion at the tetrahedral site. At the octahedral (M) site, on the other hand, the two M-O bonds parallel to the caxis are shortened with respect to the four M-O bonds parallel to the ab-plane, which are lengthened as a result of the phase transition, leading to a compressed octahedral geometry along the c-axis. With the competing distortions between the stretched tetrahedron and the compressed octahedron along the c-axis, the a unit cell parameter is shortened with respect to the c unit cell parameter, giving a c/a ratio slightly greater than unity as referred to cubic lattice (c/a = 1.002). The c/a value increases to 1.007 with pressure, suggesting a further evolution of the stretched tetrahedron and the compressed octahedron. The variation of c/a ratio of the cuprospinel is similar to that observed in the tetragonally distorted cuprospinel with Cu 2+ fully occupying the octahedral site of the structure.« less

Structural change and charge ordering correlated ultrasonic anomalies in La1-xCaxMnO3 (x=0.5,0.83) perovskite

NASA Astrophysics Data System (ADS)

Zheng, R. K.; Zhu, C. F.; Xie, J. Q.; Li, X. G.

2001-01-01

Ultrasonic sound velocity and attenuation have been measured in polycrystalline manganese oxide La1-xCaxMnO3 (x=0.5,0.83,1.0) at a frequency of 10 MHz. For x=0.5, on cooling down from high temperature, a slight softening of the sound velocity above the charge ordering transition temperature TCO and dramatic stiffening below TCO coincided with big attenuation peaks for both longitudinal and transverse waves were observed. It was found that these ultrasonic anomalies near TCO are correlated with the fine structure (i.e., the lattice parameters) change caused by the Jahn-Teller effect. For x=0.83, the sound velocity starts to soften dramatically with decreasing temperature from higher temperature to TS (180 K), and stiffens dramatically below TS. The large softening and stiffening of the sound velocity accompanied by a big attenuation peak are strongly correlated with a cubic-to-tetragonal structural phase transition at TS, which is confirmed by the low-temperature powder x-ray diffraction measurements. It is suggested that this structural phase transition be due to the Jahn-Teller distortion of the Mn3+O6 octahedra and related to the charge ordering transition. For CaMnO3, the anomaly in sound velocity is small.

A sol-powder coating technique for fabrication of yttria stabilised zirconia

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wattanasiriwech, Darunee; Wattanasiriwech, Suthee; Stevens, Ron

Yttria stabilised zirconia has been prepared using a simple sol-powder coating technique. The polymeric yttria sol, which was prepared using 1,3 propanediol as a network modifier, was homogeneously mixed with nanocrystalline zirconia powder and it showed a dual function: as a binder which promoted densification and a phase modifier which stabilised zirconia in the tetragonal and cubic phases. Thermal analysis and X-ray diffraction revealed that the polymeric yttria sol which decomposed at low temperature into yttrium oxide could change the m {sup {yields}} t phase transformation behaviour of the zirconia, possibly due to the small particle size and very highmore » surface area of both yttria and zirconia particles allowing rapid alloying. The sintered samples exhibited three crystalline phases: monoclinic, tetragonal and cubic, in which cubic and tetragonal are the major phases. The weight fractions of the individual phases present in the selected specimens were determined using quantitative Rietveld analysis.« less

Giant voltage-controlled magnetic anisotropy effect in a crystallographically strained CoFe system

NASA Astrophysics Data System (ADS)

Kato, Yushi; Yoda, Hiroaki; Saito, Yoshiaki; Oikawa, Soichi; Fujii, Keiko; Yoshiki, Masahiko; Koi, Katsuhiko; Sugiyama, Hideyuki; Ishikawa, Mizue; Inokuchi, Tomoaki; Shimomura, Naoharu; Shimizu, Mariko; Shirotori, Satoshi; Altansargai, Buyandalai; Ohsawa, Yuichi; Ikegami, Kazutaka; Tiwari, Ajay; Kurobe, Atsushi

2018-05-01

We experimentally demonstrate a giant voltage-controlled magnetic anisotropy (VCMA) coefficient in a crystallographically strained CoFe layer (∼15 monolayers in thickness) in a MgO/CoFe/Ir system. We observed a strong applied voltage dependence of saturation field and an asymmetric concave behavior with giant VCMA coefficients of ‑758 and 1043 fJ V‑1 m‑1. The result of structural analysis reveals epitaxial growth in MgO/CoFe/Ir layers and the orientation relationship MgO(001)[110] ∥ CoFe(001)[100] ∥ Ir(001)[110]. The CoFe layer has a bcc structure and a tetragonal distortion due to the lattice mismatch; therefore, the CoFe layer has a large perpendicular magnetic anisotropy.

Highly mobile type II twin boundary in Ni-Mn-Ga five-layered martensite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sozinov, A.; Lanska, N.; Soroka, A.

2011-09-19

Twin relationships and stress-induced reorientation were studied in Ni{sub 2}Mn{sub 1.14}Ga{sub 0.86} single crystal with five-layered modulated martensite crystal structure. Very low twinning stress of about 0.1 MPa was found for twin boundaries which deviated a few degrees from the (011) crystallographic plane. However, twin boundaries oriented exactly parallel to the (011) plane exhibited considerably higher level of twinning stress, above 1 MPa. X-ray diffraction experiments and calculations based on approximation of the martensite crystal lattice as a tetragonal lattice with a slight monoclinic distortion identified the two different kinds of twin interfaces as type II and type I twinmore » boundaries.« less

Band splitting in Cd3As2 measured by magnetotransport

NASA Astrophysics Data System (ADS)

Desrat, W.; Krishtopenko, S. S.; Piot, B. A.; Orlita, M.; Consejo, C.; Ruffenach, S.; Knap, W.; Nateprov, A.; Arushanov, E.; Teppe, F.

2018-06-01

Magnetotransport measurements have been performed on (112)-oriented bulk Cd3As2 samples with in situ rotation at low temperature. The frequency analysis of the Shubnikov-de Haas oscillations reveals two weakly separated frequencies arising from two Fermi ellipsoids. The angle dependence of these frequencies is fitted by an analytical expression that we derived for any magnetic field orientation. It is based on an 8 ×8 k .p model which includes the spin-orbit coupling, the crystal field splitting due to tetragonal distortion, and the additional band splitting occurring in noncentrosymmetric crystals. This band splitting is evaluated to a finite value of 30 meV, demonstrating the absence of inversion symmetry in our Cd3As2 crystal.

Aging-Induced Transformations of Maraging-400 Alloys

NASA Astrophysics Data System (ADS)

Alves, T. J. B.; Nunes, G. C. S.; Tupan, L. F. S.; Sarvezuk, P. W. C.; Ivashita, F. F.; de Oliveira, C. A. S.; Paesano, A.

2018-06-01

Solubilized maraging-400 alloys were aged at 480 °C, 580 °C, and 650 °C, for 3, 6, and 12 hours and characterized by X-ray diffraction (Rietveld refinement), Mössbauer spectroscopy, and microhardness tests. The results revealed that the aging treatments induced an atomic rearrangement in the martensite phase, involving a change in the composition and lattice parameters, reversion of austenite, and, in some samples, the formation of the μ phase. The amounts of reverted and precipitated phases were dependent on the aging time and temperature. The tetragonal distortion from cubic symmetry, usually presented by martensite in solution-annealed maraging steels, was not eliminated after aging. The results obtained for these maraging-400 alloys are compared with those obtained for maraging-350 steel samples.

Understanding the effects of Cr doping in rutile TiO2 by DFT calculations and X-ray spectroscopy.

PubMed

Vásquez, G Cristian; Maestre, David; Cremades, Ana; Ramírez-Castellanos, Julio; Magnano, Elena; Nappini, Silvia; Karazhanov, Smagul Zh

2018-06-07

The effects of Cr on local environment and electronic structure of rutile TiO 2 are studied combining theoretical and experimental approaches. Neutral and negatively charged substitutional Cr impurities Cr Ti 0 and Cr Ti 1- as well as Cr-oxygen vacancy complex 2Cr Ti  + V O are studied by the density functional theory (DFT) within the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) functional. Experimental results based on X-Ray absorption spectroscopy (XAS) and X-Ray photoelectron spectroscopy (XPS) performed on Cr doped TiO 2 at the Synchrotron facility were compared to the theoretical results. It is shown that the electrons of the oxygen vacancy tend to be localized at the t 2g states of the Cr ions in order to reach the stable oxidation state of Cr 3+ . Effects of Cr on crystal field (CF) and structural distortions in the rutile TiO 2 cell were analyzed by the DFT calculations and XAS spectra revealing that the CF and tetragonal distortions in TiO 2 are very sensitive to the concentration of Cr.

Lattice distortion and stripelike antiferromagnetic order in Ca10(Pt3As8)(Fe2As2)5

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sapkota, Aashish; Tucker, Gregory S; Ramazanoglu, Mehmet

2014-09-01

Ca10(Pt3As8)(Fe2As2)5 is the parent compound for a class of Fe-based high-temperature superconductors where superconductivity with transition temperatures up to 30 K can be introduced by partial element substitution. We present a combined high-resolution high-energy x-ray diffraction and elastic neutron scattering study on a Ca10(Pt3As8)(Fe2As2)5 single crystal. This study reveals the microscopic nature of two distinct and continuous phase transitions to be very similar to other Fe-based high-temperature superconductors: an orthorhombic distortion of the high-temperature tetragonal Fe-As lattice below TS=110(2) K followed by stripelike antiferromagnetic ordering of the Fe moments below TN=96(2) K. These findings demonstrate that major features of themore » Fe-based high-temperature superconductors are very robust against variations in chemical constitution as well as structural imperfection of the layers separating the Fe-As layers from each other and confirms that the Fe-As layers primarily determine the physics in this class of material.« less

Resonances and bound states in the continuum on periodic arrays of slightly noncircular cylinders

NASA Astrophysics Data System (ADS)

Hu, Zhen; Lu, Ya Yan

2018-02-01

Optical bound states in the continuum (BICs), especially those on periodic structures, have interesting properties and potentially important applications. Existing theoretical and numerical studies for optical BICs are mostly for idealized structures with simple and perfect geometric features, such as circular holes, rectangular cylinders and spheres. Since small distortions are always present in actual fabricated structures, we perform a high accuracy numerical study for BICs and resonances on a simple periodic structure with small distortions, i.e., periodic arrays of slightly noncircular cylinders. Our numerical results confirm that symmetries are important not only for the so-called symmetry-protected BICs, but also for the majority of propagating BICs which do not have a symmetry mismatch with the outgoing radiation waves. Typically, the BICs continue to exist if the small distortions keep the relevant symmetries, and they become resonant modes with finite quality factors if the small distortions break a required symmetry.

Chemical disorder as an engineering tool for spin polarization in Mn3Ga -based Heusler systems

NASA Astrophysics Data System (ADS)

Chadov, S.; D'Souza, S. W.; Wollmann, L.; Kiss, J.; Fecher, G. H.; Felser, C.

2015-03-01

Our study highlights spin-polarization mechanisms in metals by focusing on the mobilities of conducting electrons with different spins instead of their quantities. Here, we engineer electron mobility by applying chemical disorder induced by nonstoichiometric variations. As a practical example, we discuss the scheme that establishes such variations in tetragonal Mn3Ga Heusler material. We justify this approach using first-principles calculations of the spin-projected conductivity components based on the Kubo-Greenwood formalism. It follows that, in the majority of cases, even a small substitution of some other transition element instead of Mn may lead to a substantial increase in spin polarization along the tetragonal axis.

Formation of tetragonal gas bubble superlattice in bulk molybdenum under helium ion implantation

DOE PAGES

Sun, Cheng; Sprouster, David J.; Hattar, K.; ...

2018-02-09

In this paper, we report the formation of tetragonal gas bubble superlattice in bulk molybdenum under helium ion implantation at 573 K. The transmission electron microscopy study shows that the helium bubble lattice constant measured from the in-plane d-spacing is ~4.5 nm, while it is ~3.9 nm from the out-of-plane measurement. The results of synchrotron-based small-angle x-ray scattering agree well with the transmission electron microscopy results in terms of the measurement of bubble lattice constant and bubble size. The coupling of transmission electron microscopy and synchrotron high-energy X-ray scattering provides an effective approach to study defect superlattices in irradiated materials.

Formation of tetragonal gas bubble superlattice in bulk molybdenum under helium ion implantation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, Cheng; Sprouster, David J.; Hattar, K.

In this paper, we report the formation of tetragonal gas bubble superlattice in bulk molybdenum under helium ion implantation at 573 K. The transmission electron microscopy study shows that the helium bubble lattice constant measured from the in-plane d-spacing is ~4.5 nm, while it is ~3.9 nm from the out-of-plane measurement. The results of synchrotron-based small-angle x-ray scattering agree well with the transmission electron microscopy results in terms of the measurement of bubble lattice constant and bubble size. The coupling of transmission electron microscopy and synchrotron high-energy X-ray scattering provides an effective approach to study defect superlattices in irradiated materials.

Electrocaloric effect in BaTiO3 at all three ferroelectric transitions: Anisotropy and inverse caloric effects

NASA Astrophysics Data System (ADS)

Marathe, Madhura; Renggli, Damian; Sanlialp, Mehmet; Karabasov, Maksim O.; Shvartsman, Vladimir V.; Lupascu, Doru C.; Grünebohm, Anna; Ederer, Claude

2017-07-01

We study the electrocaloric (EC) effect in bulk BaTiO3 (BTO) using molecular dynamics simulations of a first principles-based effective Hamiltonian, combined with direct measurements of the adiabatic EC temperature change in BTO single crystals. We examine in particular the dependence of the EC effect on the direction of the applied electric field at all three ferroelectric transitions, and we show that the EC response is strongly anisotropic. Most strikingly, an inverse caloric effect, i.e., a temperature increase under field removal, can be observed at both ferroelectric-ferroelectric transitions for certain orientations of the applied field. Using the generalized Clausius-Clapeyron equation, we show that the inverse effect occurs exactly for those cases where the field orientation favors the higher temperature/higher entropy phase. Our simulations show that temperature changes of around 1 K can, in principle, be obtained at the tetragonal-orthorhombic transition close to room temperature, even for small applied fields, provided that the applied field is strong enough to drive the system across the first-order transition line. Our direct EC measurements for BTO single crystals at the cubic-tetragonal and at the tetragonal-orthorhombic transitions are in good qualitative agreement with our theoretical predictions, and in particular confirm the occurrence of an inverse EC effect at the tetragonal-orthorhombic transition for electric fields applied along the [001] pseudocubic direction.

An experimental investigation of two large annular diffusers with swirling and distorted inflow

NASA Technical Reports Server (NTRS)

Eckert, W. T.; Johnston, J. P.; Simons, T. D.; Mort, K. W.; Page, V. R.

1980-01-01

Two annular diffusers downstream of a nacelle-mounted fan were tested for aerodynamic performance, measured in terms of two static pressure recovery parameters (one near the diffuser exit plane and one about three diameters downstream in the settling duct) in the presence of several inflow conditions. The two diffusers each had an inlet diameter of 1.84 m, an area ratio of 2.3, and an equivalent cone angle of 11.5, but were distinguished by centerbodies of different lengths. The dependence of diffuser performance on various combinations of swirling, radially distorted, and/or azimuthally distorted inflow was examined. Swirling flow and distortions in the axial velocity profile in the annulus upstream of the diffuser inlet were caused by the intrinsic flow patterns downstream of a fan in a duct and by artificial intensification of the distortions. Azimuthal distortions or defects were generated by the addition of four artificial devices (screens and fences). Pressure recovery data indicated beneficial effects of both radial distortion (for a limited range of distortion levels) and inflow swirl. Small amounts of azimuthal distortion created by the artificial devices produced only small effects on diffuser performance. A large artificial distortion device was required to produce enough azimuthal flow distortion to significantly degrade the diffuser static pressure recovery.

Tetragonal-antiprismatic coordination of transition metals in intermetallic compounds: ω1-Mn6Ga29 and its structuralrelationships

NASA Astrophysics Data System (ADS)

Antonyshyn, Iryna; Prots, Yurii; Margiolaki, Irene; Schmidt, Marcus Peter; Zhak, Olga; Oryshchyn, Stepan; Grin, Yuri

2013-03-01

The new phase ω1-Mn6Ga29 was synthesised in single-crystal form from the elements applying the high-temperature centrifugation-aided filtration technique. The crystal structure was determined using diffraction data collected from a twinned specimen: a new prototype, space group P1¯; a=6.3114(2) Å, b=9.9557(3) Å, c=18.920(1) Å, α=90.473(1)°, β=90.847(1)°, γ=90.396(1)°; R1=0.047, wR2=0.117 for 317 variable parameters and 7346 observed reflections; twinning matrix 0 0 -1/3, 0 -1 0, -3 0 0; twin domains ratio 0.830(3):0.170. All manganese atoms in the crystal structure of ω1-Mn6Ga29 are coordinated exclusively by Ga forming distorted tetragonal antiprisms. The monocapped [MnGa8+1] antiprisms condense into pairs by sharing their pseudo-quadratic faces and are interconnected via common apexes and edges to form a 3D framework. The relationship between the crystal structures of ω1-Mn6Ga29 and CuAl2, α-, β-CoSn3, PtSn4, Ti4MnBi2, PdGa5, Rh3Ga16, Rh4Ga21, Al7FeCu2, Co2Al9, and RhBi4 is discussed.

Structure and properties of U alloys with selected d-metals and their hydrides

NASA Astrophysics Data System (ADS)

Sowa, S.; Kim-Ngan, N.-. T. H.; Krupska, M.; Paukov, M.; Buturlim, V.; Havela, L.

2018-05-01

U-Ti and U-Ru alloys with various Ti, Ru concentrations were prepared using an ultrafast-cooling technique (splat cooling). A phase analysis by X-ray diffraction revealed the presence of the bcc γ-U phase developing with increasing concentration of alloying elements, while the concentration of orthorhombic α-U structure decreases. The tetragonally distorted γ° phase, (existing for 8-10 at. % Ru) is followed by pure cubic γ-U phase (for 12, 15% Ru). For Ti, more than 20 at. % is needed to yield pure γ-U phase. The occurrence of superconductivity was investigated by resistivity and specific heat measurements down to 0.4 K in various magnetic fields. All U-T splats studied become superconducting with Tc not exceeding 2.0 K.

Spontaneous electric polarization in the B-site magnetic spinel GeCu2O4

NASA Astrophysics Data System (ADS)

Yanda, Premakumar; Ghara, Somnath; Sundaresan, A.

2018-04-01

We report the observation of a spontaneous electric polarization at the antiferromagnetic ordering temperature (TN ∼ 33 K) of Cu2+ ions in the B-site magnetic spinel GeCu2O4, synthesized at high pressure and high temperature. This compound is known to crystallize in a tetragonal structure (space group I41/amd) due to Jahn-Teller distortion of Cu2+ ions and exhibit a collinear up-up-down-down (↑↑↓↓) antiferromagnetic spin configuration below TN. We found a clear dielectric anomaly at TN, where an electric polarization appears in the absence of applied magnetic field. The electric polarization is suppressed by applied magnetic fields, which demonstrates that the compound GeCu2O4 is a type-II multiferroic.

Quaternary rare-earth arsenides REAg{sub 1−x}Zn{sub y}As{sub 2} (RE=La–Nd, Sm, Gd–Dy) with tetragonal SrZnBi{sub 2}- and HfCuSi{sub 2}-type structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ramachandran, Krishna K.; Genet, Clément; Mar, Arthur, E-mail: arthur.mar@ualberta.ca

2015-11-15

Reactions of the elements at 800 °C with the nominal compositions REAg{sub 1−x}Zn{sub x}As{sub 2} resulted in quaternary arsenides REAg{sub 1−x}Zn{sub y}As{sub 2} in which the combined Ag and Zn content deviates increasingly from unity in the Zn-richer phases, reflecting the transition from the fully stoichiometric ternary silver-containing arsenides REAgAs{sub 2} to the substoichiometric zinc-containing ones REZn{sub 0.67}As{sub 2}. Powder X-ray diffraction analysis indicated SrZnBi{sub 2}-type (space group I4/mmm, Z=4; RE=La, Ce) and HfCuSi{sub 2}-type structures (space group P4/nmm, Z=2; RE=Pr, Nd, Sm, Gd, Tb, Dy). Single-crystal X-ray diffraction analysis performed on LaAg{sub 0.5}Zn{sub 0.5}As{sub 2}, PrAg{sub 0.5}Zn{sub 0.5}As{sub 2},more » and NdAg{sub 0.5}Zn{sub 0.5}As{sub 2} indicated that the Ag and Zn atoms are disordered within metal-centred tetrahedra and provided no evidence for distortion of the square As nets. The small electron excess tolerated in these quaternary arsenides and the absence of distortion in the square nets can be traced to the occurrence of As–As states that are only weakly antibonding near the Fermi level. PrAg{sub 0.5}Zn{sub 0.5}As{sub 2} and NdAg{sub 0.5}Zn{sub 0.5}As{sub 2} are paramagnetic with effective magnetic moments consistent with trivalent RE species. - Graphical abstract: On proceeding from fully stoichiometric REAgAs{sub 2} to substoichiometric REZn{sub 0.67}As{sub 2}, deficiencies in Zn content become increasingly prominent in quaternary arsenides REAg{sub 1−x}Zn{sub y}As{sub 2}. - Highlights: • Ag and Zn atoms are disordered within quaternary arsenides REAg{sub 1−x}Zn{sub y}As{sub 2}. • In Zn-richer phases, Zn deficiencies develop to counteract electron excess. • Distortions of square As net appear to be suppressed.« less

Electronic properties of two-dimensional zinc oxide in hexagonal, (4,4)-tetragonal, and (4,8)-tetragonal structures by using Hybrid Functional calculation

NASA Astrophysics Data System (ADS)

Supatutkul, C.; Pramchu, S.; Jaroenjittichai, A. P.; Laosiritaworn, Y.

2017-09-01

This work reports the structures and electronic properties of two-dimensional (2D) ZnO in hexagonal, (4,8)-tetragonal, and (4,4)-tetragonal monolayer using GGA and HSE-hybrid functional. The calculated results show that the band gaps of 2D ZnO sheets are wider than those of the bulk ZnO. The hexagonal and (4,8)-tetragonal phases yield direct band gaps, which are 4.20 eV, and 4.59 eV respectively, while the (4,4)-tetragonal structure has an indirect band gap of 3.02 eV. The shrunken Zn-O bond lengths in the hexagonal and (4,8)-tetragonal indicate that they become more ionic in comparison with the bulk ZnO. In addition, the hexagonal ZnO sheet is the most energetically favourable. The total energy differences of (4,8)-tetragonal and (4,4)-tetragonal sheets from that of hexagonal monolayer (per formula unit) are 197 meV and 318 meV respectively.

Cosmological Distortions in Redshift Space

NASA Astrophysics Data System (ADS)

Ryden, Barbara S.

1995-05-01

The long-sought value of q_0, the deceleration parameter, remains elusive. One method of finding q_0 is to measure the distortions of large scale structure in redshift space. If the Hubble constant changes with time, then the mapping between redshift space and real space is nonlinear, even in the absence of peculiar motions. When q_0 > -1, structures in redshift space will be distorted along the line of sight; the distortion is proportional to (1 + q_0 ) z in the limit that the redshift z is small. The cosmological distortions at z <= 0.2 can be found by measuring the shapes of voids in redshift surveys of galaxies (such as the upcoming Sloane Digital Sky Survey). The cosmological distortions are masked to some extent by the distortions caused by small-scale peculiar velocities; it is difficult to measure the shape of a void when the fingers of God are poking into it. The cosmological distortions at z ~ 1 can be found by measuring the correlation function of quasars as a function of redshift and of angle relative to the line of sight. Finding q_0 by measuring distortions in redshift space, like the classical methods of determining q_0, is simple and elegant in principle but complicated and messy in practice.

Strong competition between orbital ordering and itinerancy in a frustrated spinel vanadate

DOE PAGES

Ma, Jie; Lee, Jun Hee; Hahn, Steven E.; ...

2015-01-26

In this study, the crossover from localized to itinerant electron regimes in the geometrically frustrated spinel system Mn 1-xCo xV 2O 4 is explored by neutron-scattering measurements, first-principles calculations, and spin models. At low Co doping, the orbital ordering (OO) of the localized V 3+ spins suppresses magnetic frustration by triggering a tetragonal distortion. At high Co doping levels, however, electronic itinerancy melts the OO and lessens the structural and magnetic anisotropies, thus increasing the amount of geometric frustration for the V-site pyrochlore lattice. Contrary to the predicted paramagentism induced by chemical pressure, the measured noncollinear spin states in themore » Co-rich region of the phase diagram provide a unique platform where localized spins and electronic itinerancy compete in a geometrically frustrated spinel.« less

Disentangling the Mn moments on different sublattices in the half-metallic ferrimagnet Mn3?xCoxGa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klaer, P.; Jenkins, C.A.; Alijani, V.

2011-05-03

Ferrimagnetic Mn{sub 3-x}Co{sub x}Ga compounds have been investigated by magnetic circular dichroism in x-ray absorption (XMCD). Compounds with x > 0.5 crystallize in the CuHg{sub 2}Ti structure. A tetragonal distortion of the cubic structure occurs for x {le} 0.5. For the cubic phase, magnetometry reveals a linearly increasing magnetization of 2x Bohr magnetons per formula unit obeying the generalized Slater-Pauling rule. XMCD confirms the ferrimagnetic character with Mn atoms occupying two different sublattices with antiparallel spin orientation and different degrees of spin localization and identifies the region 0.6 < x {le} 0.8 as most promising for a high spin polarizationmore » at the Fermi level. Individual Mn moments on inequivalent sites are compared to theoretical predictions.« less

Influence of the growth parameters on the electronic and magnetic properties of La0.67Sr0.33MnO3 epitaxial thin films

NASA Astrophysics Data System (ADS)

Annese, E.; Mori, T. J. A.; Schio, P.; Rache Salles, B.; Cezar, J. C.

2018-04-01

The implementation of La0.67Sr0.33MnO3 thin films in multilayered structures in organic and inorganic spintronics devices requires the optimization of their electronic and magnetic properties. In this work we report the structural, morphological, electronic and magnetic characterizations of La0.67Sr0.33MnO3 epitaxial thin films on SrTiO3 substrates, grown by pulsed laser deposition under different growing conditions. We show that the fluence of laser shots and in situ post-annealing conditions are important parameters to control the tetragonality (c/a) of the thin films. The distortion of the structure has a remarkable impact on both surface and bulk magnetism, allowing the tunability of the materials properties for use in different applications.

Microstructure research for ferroelectric origin in the strained Hf0.5Zr0.5O2 thin film via geometric phase analysis

NASA Astrophysics Data System (ADS)

Bi, Han; Sun, Qingqing; Zhao, Xuebing; You, Wenbin; Zhang, David Wei; Che, Renchao

2018-04-01

Recently, non-volatile semiconductor memory devices using a ferroelectric Hf0.5Zr0.5O2 film have been attracting extensive attention. However, at the nano-scale, the phase structure remains unclear in a thin Hf0.5Zr0.5O2 film, which stands in the way of the sustained development of ferroelectric memory nano-devices. Here, a series of electron microscopy evidences have illustrated that the interfacial strain played a key role in inducing the orthorhombic phase and the distorted tetragonal phase, which was the origin of the ferroelectricity in the Hf0.5Zr0.5O2 film. Our results provide insight into understanding the association between ferroelectric performances and microstructures of Hf0.5Zr0.5O2-based systems.

Spectroscopic properties of (PVA+ZnO):Mn{sup 2+} polymer films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rani, Ch.; Raju, D. Siva; Bindu, S. Hima

2015-05-15

Electron Paramagnetic Resonance (EPR), optical absorption and infrared spectral studies have been carried out on Mn{sup 2+} ions doped in poly(vinyl alcohol) complexed with zinc oxide polymer films prepared by solution cast technique. The EPR spectra of 1 mol% Mn{sup 2+} ions doped polymer complex (PVA+ZnO) at room temperature exhibit sextet hyperfine structure (hfs), centered at 2.01. The spin-Hamiltonian parameter values indicate that the ground state of Mn{sup 2+} ion in d{sup 5} and the site symmetry around Mn{sup 2+} ions in tetragonally distorted octa hedral site. The optical absorption spectra exhibits two bands centered at 275nm at 437nm. Themore » FTIR spectrum exhibits bands characteristic of stretching and banding vibrations of O-H, C-H and C=C groups.« less

Perpendicular magnetic anisotropy in Mn2VIn (001) films: An ab initio study

NASA Astrophysics Data System (ADS)

Zipporah, Muthui; Robinson, Musembi; Julius, Mwabora; Arti, Kashyap

2018-05-01

First principles study of the magnetic anisotropy of Mn2VIn (001) films show perpendicular magnetic anisotropy (PMA), which increases as a function of the thickness of the film. Density functional theory (DFT) as implemented in the Vienna Ab initio simulation package (VASP) is employed here to perform a comprehensive theoretical investigation of the structural, electronic and magnetic properties of the Mn2VIn(001) films of varying thickness. Our calculations were performed on fully relaxed structures, with five to seventeen mono layers (ML). The degree of spin polarization is higher in the (001) Mn2VIn thin films as compared to the bulk in contrast to what is usually the case and as in Mn2VAl, which is isoelectronic to Mn2VIn as well as inCo2VIn (001) films studied for comparison. Tetragonal distortions are found in all the systems after relaxation. The distortion in the Mn2VIn system persists even for the 17ML thin film, resulting in PMA in the Mn2VIn system. This significant finding has potential to contribute to spin transfer torque (STT) and magnetic random access memory MRAM applications, as materials with PMA derived from volume magnetocrystalline anisotropy are being proposed as ideal magnetic electrodes.

Assessment of sequence dependent geometric distortion in contrast-enhanced MR images employed in stereotactic radiosurgery treatment planning.

PubMed

Pappas, Eleftherios P; Seimenis, Ioannis; Dellios, Dimitrios; Kollias, Georgios; Lampropoulos, Kostas I; Karaiskos, Pantelis

2018-06-25

This work focuses on MR-related sequence dependent geometric distortions, which are associated with B 0 inhomogeneity and patient-induced distortion (susceptibility differences and chemical shift effects), in MR images used in stereotactic radiosurgery (SRS) applications. Emphasis is put on characterizing distortion at target brain areas identified by gadolinium diethylenetriamine pentaacetic acid (Gd-DTPA) paramagnetic contrast agent uptake. A custom-made phantom for distortion detection was modified to accommodate two small cylindrical inserts, simulating small brain targets. The inserts were filled with Gd-DTPA solutions of various concentrations (0-20 mM). The phantom was scanned at 1.5 T unit using both the reversed read gradient polarity (to determine the overall distortion as reflected by the inserts centroid offset) and the field mapping (to determine B 0 inhomogeneity related distortion in the vicinity of the inserts) techniques. Post-Gd patient images involving a total of 10 brain metastases/targets were also studied using a similar methodology. For the specific imaging conditions, contrast agent presence was found to evidently affect phantom insert position, with centroid offset extending up to 0.068 mm mM -1 (0.208 ppm mM -1 ). The Gd-DTPA induced distortion in patient images was of the order of 0.5 mm for the MRI protocol used, in agreement with the phantom results. Total localization uncertainty of metastases-targets in patient images ranged from 0.35 mm to 0.87 mm, depending on target location, with an average value of 0.54 mm (2.24 ppm). This relative wide range of target localization uncertainty results from the fact that the B 0 inhomogeneity distortion vector in a specific location may add to or partly counterbalance Gd-DTPA induced distortion, thus increasing or decreasing, respectively, the total sequence dependent distortion. Although relatively small, the sequence dependent distortion in Gd-DTPA enhanced brain images can be easily taken into account for SRS treatment planning and target definition purposes by carefully inspecting both the forward and reversed polarity series.

Magnetically induced ferroelectricity in Bi2CuO4

NASA Astrophysics Data System (ADS)

Zhao, L.; Guo, H.; Schmidt, W.; Nemkovski, K.; Mostovoy, M.; Komarek, A. C.

2017-08-01

The tetragonal copper oxide Bi2CuO4 has an unusual crystal structure with a three-dimensional network of well separated CuO4 plaquettes. The spin structure of Bi2CuO4 in the magnetically ordered state below TN˜43 K remains controversial. Here we present the results of detailed studies of specific heat, magnetic, and dielectric properties of Bi2CuO4 single crystals grown by the floating zone technique, combined with the polarized neutron scattering and high-resolution x-ray measurements. Down to 3.5 K our polarized neutron scattering measurements reveal ordered magnetic Cu moments which are aligned within the a b plane. Below the onset of the long range antiferromagnetic ordering we observe an electric polarization induced by an applied magnetic field, which indicates inversion symmetry breaking by the ordered state of Cu spins. For the magnetic field applied perpendicular to the tetragonal axis, the spin-induced ferroelectricity is explained in terms of the linear magnetoelectric effect that occurs in a metastable magnetic state. A relatively small electric polarization induced by the field parallel to the tetragonal axis may indicate a more complex magnetic ordering in Bi2CuO4 .

VO2+ ions in zinc lead borate glasses studied by EPR and optical absorption techniques.

PubMed

Prakash, P Giri; Rao, J Lakshmana

2005-09-01

Electron paramagnetic resonance (EPR) and optical absorption spectra of vanadyl ions in zinc lead borate (ZnO-PbO-B2O3) glass system have been studied. EPR spectra of all the glass samples exhibit resonance signals characteristic of VO2+ ions. The values of spin-Hamiltonian parameters indicate that the VO2+ ions in zinc lead borate glasses were present in octahedral sites with tetragonal compression and belong to C4V symmetry. The spin-Hamiltonian parameters g and A are found to be independent of V2O5 content and temperature but changing with ZnO content. The decrease in Deltag( parallel)/Deltag( perpendicular) value with increase in ZnO content indicates that the symmetry around VO2+ ions is more octahedral. The decrease in intensity of EPR signal above 10 mol% of V2O5 is attributed to a fall in the ratio of the number of V4+ ions (N4) to the number of V5+ ions (N5). The number of spins (N) participating in resonance was calculated as a function of temperature for VO2+ doped zinc lead borate glass sample and the activation energy was calculated. From the EPR data, the paramagnetic susceptibility was calculated at various temperatures and the Curie constant was evaluated from the 1/chi-T graph. The optical absorption spectra show single absorption band due to VO2+ ions in tetragonally distorted octahedral sites.

Effects of pH and calcination temperature on structural and optical properties of alumina nanoparticles

NASA Astrophysics Data System (ADS)

Amirsalari, A.; Farjami Shayesteh, S.

2015-06-01

In this study, we describe the synthesis of alumina nanoparticles using a chemical wet method in at varying pH. The optimized prepared particles with pH equals to 9 were calcined at various temperatures. For characterization of structural and optical properties of nanoparticles had been used X-ray diffraction, Infrared Fourier transform spectroscopy, field effect-scanning electron microscopy, photoluminescence and ultraviolet-visible spectroscopy. The results revealed that the nanoparticles calcined at 500 °C consist of an Al2O3 tetragonal structure and tetragonal distortion decreases with increasing calcination temperature up to 750 °C then increased with increasing temperature. Another phase similar to γ-Al2O3 was formed instead of δ-Al2O3 in the transition sequence from the γ to θ phase. FT-IR analysis; suggests that there are a few different types of functional groups on the surface of the alumina nanoparticles such as hydroxy groups and oxy groups. The transmittance spectra showed that the absorption bands in the UV region strongly depend on the calcination temperature. Moreover, the results showed that alumina has an optical direct band gap and that the energy gap decreases with increasing the calcination temperature and pH of the reaction. Luminescence spectra showed that some luminescent centers such as OH-related radiative centers and oxygen vacancies (F, F22+ and F2 centers) centers exist in the nanoparticles.

Biaxial stress driven tetragonal symmetry breaking and high-temperature ferromagnetic semiconductor from half-metallic CrO2

NASA Astrophysics Data System (ADS)

Xiao, Xiang-Bo; Liu, Bang-Gui

2018-03-01

It is highly desirable to combine the full spin polarization of carriers with modern semiconductor technology for spintronic applications. For this purpose, one needs good crystalline ferromagnetic (or ferrimagnetic) semiconductors with high Curie temperatures. Rutile CrO2 is a half-metallic spintronic material with Curie temperature 394 K and can have nearly full spin polarization at room temperature. Here, we find through first-principles investigation that when a biaxial compressive stress is applied on rutile CrO2, the density of states at the Fermi level decreases with the in-plane compressive strain, there is a structural phase transition to an orthorhombic phase at the strain of -5.6 % , and then appears an electronic phase transition to a semiconductor phase at -6.1 % . Further analysis shows that this structural transition, accompanying the tetragonal symmetry breaking, is induced by the stress-driven distortion and rotation of the oxygen octahedron of Cr, and the half-metal-semiconductor transition originates from the enhancement of the crystal field splitting due to the structural change. Importantly, our systematic total-energy comparison indicates the ferromagnetic Curie temperature remains almost independent of the strain, near 400 K. This biaxial stress can be realized by applying biaxial pressure or growing the CrO2 epitaxially on appropriate substrates. These results should be useful for realizing full (100%) spin polarization of controllable carriers as one uses in modern semiconductor technology.

Transition to collapsed tetragonal phase in CaFe2As2 single crystals as seen by 57Fe Mössbauer spectroscopy

NASA Astrophysics Data System (ADS)

Bud'ko, Sergey L.; Ma, Xiaoming; Tomić, Milan; Ran, Sheng; Valentí, Roser; Canfield, Paul C.

2016-01-01

Temperature dependent measurements of 57Fe Mössbauer spectra on CaFe2As2 single crystals in the tetragonal and collapsed tetragonal phases are reported. Clear features in the temperature dependencies of the isomer shift, relative spectra area, and quadrupole splitting are observed at the transition from the tetragonal to the collapsed tetragonal phase. From the temperature dependent isomer shift and spectral area data, an average stiffening of the phonon modes in the collapsed tetragonal phase is inferred. The quadrupole splitting increases by ˜25 % on cooling from room temperature to ˜100 K in the tetragonal phase and is only weakly temperature dependent at low temperatures in the collapsed tetragonal phase, in agreement with the anisotropic thermal expansion in this material. In order to gain microscopic insight about these measurements, we perform ab initio density functional theory calculations of the electric field gradient and the electron density of CaFe2As2 in both phases. By comparing the experimental data with the calculations we are able to fully characterize the crystal structure of the samples in the collapsed-tetragonal phase through determination of the As z coordinate. Based on the obtained temperature dependent structural data we are able to propose charge saturation of the Fe-As bond region as the mechanism behind the stabilization of the collapsed-tetragonal phase at ambient pressure.

Transition to collapsed tetragonal phase in CaFe 2As 2 single crystals as seen by 57Fe Mössbauer spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bud'ko, Sergey L.; Ma, Xiaoming; Tomić, Milan

Temperature dependent measurements of 57Fe Mössbauer spectra on CaFe 2As 2 single crystals in the tetragonal and collapsed tetragonal phases are reported. Clear features in the temperature dependencies of the isomer shift, relative spectra area, and quadrupole splitting are observed at the transition from the tetragonal to the collapsed tetragonal phase. From the temperature dependent isomer shift and spectral area data, an average stiffening of the phonon modes in the collapsed tetragonal phase is inferred. The quadrupole splitting increases by ~25% on cooling from room temperature to ~100 K in the tetragonal phase and is only weakly temperature dependent atmore » low temperatures in the collapsed tetragonal phase, in agreement with the anisotropic thermal expansion in this material. In order to gain microscopic insight about these measurements, we perform ab initio density functional theory calculations of the electric field gradient and the electron density of CaFe 2As 2 in both phases. By comparing the experimental data with the calculations we are able to fully characterize the crystal structure of the samples in the collapsed-tetragonal phase through determination of the As z coordinate. Furthermore, based on the obtained temperature dependent structural data we are able to propose charge saturation of the Fe-As bond region as the mechanism behind the stabilization of the collapsed-tetragonal phase at ambient pressure.« less

Robust Wave-front Correction in a Small Scale Adaptive Optics System Using a Membrane Deformable Mirror

NASA Astrophysics Data System (ADS)

Choi, Y.; Park, S.; Baik, S.; Jung, J.; Lee, S.; Yoo, J.

A small scale laboratory adaptive optics system using a Shack-Hartmann wave-front sensor (WFS) and a membrane deformable mirror (DM) has been built for robust image acquisition. In this study, an adaptive limited control technique is adopted to maintain the long-term correction stability of an adaptive optics system. To prevent the waste of dynamic correction range for correcting small residual wave-front distortions which are inefficient to correct, the built system tries to limit wave-front correction when a similar small difference wave-front pattern is repeatedly generated. Also, the effect of mechanical distortion in an adaptive optics system is studied and a pre-recognition method for the distortion is devised to prevent low-performance system operation. A confirmation process for a balanced work assignment among deformable mirror (DM) actuators is adopted for the pre-recognition. The corrected experimental results obtained by using a built small scale adaptive optics system are described in this paper.

Structural investigation of cooperite (PtS) crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rozhdestvina, V. I., E-mail: veronika@ascnet.ru; Udovenko, A. A.; Rubanov, S. V.

2016-03-15

The single-crystal structure of cooperite, a natural platinum sulfide PtS, is studied by X-ray diffraction supported by high-resolution scanning transmission electron microscopy and X-ray spectrum microanalysis. It is found that, in addition to the main reflections corresponding to the known tetragonal cell (a = 3.47 and c = 6.11 Å; space group P4{sub 2}/mmc), many weak reflections with intensities I ≤ 60σ(I) are clearly observed. These reflections fit the tetragonal cell (space group I4/mmm) with doubled parameters. In structures with small (P4{sub 2}/mmc) and large (I4/mmm) cells, the S atoms occupy statistically two special positions. It is shown that themore » chemical composition of the cooperite crystals deviates from the stoichiometric composition: sulfur-deficient specimens predominate.« less

Variation of transition temperatures and residual resistivity ratio in vapor-grown FeSe

DOE PAGES

Böhmer, A. E.; Taufour, V.; Straszheim, W. E.; ...

2016-07-29

The study of the iron-based superconductor FeSe has blossomed with the availability of high-quality single crystals, obtained through flux/vapor-transport growth techniques below the structural transformation temperature of its tetragonal phase, T≈450°C. Here, we report on the variation of sample morphology and properties due to small modifications in the growth conditions. A considerable variation of the superconducting transition temperature T c, from 8.8 K to 3 K, which cannot be correlated with the sample composition, is observed. Instead, we point out a clear correlation between T c and disorder, as measured by the residual resistivity ratio. Notably, the tetragonal-to-orthorhombic structural transitionmore » is also found to be quite strongly disorder dependent (T s≈72–90K) and linearly correlated with T c.« less

Stable tetragonal phase and magnetic properties of Fe-doped HfO2 nanoparticles

NASA Astrophysics Data System (ADS)

Sales, T. S. N.; Cavalcante, F. H. M.; Bosch-Santos, B.; Pereira, L. F. D.; Cabrera-Pasca, G. A.; Freitas, R. S.; Saxena, R. N.; Carbonari, A. W.

2017-05-01

In this paper, the effect in structural and magnetic properties of iron doping with concentration of 20% in hafnium dioxide (HfO2) nanoparticles is investigated. HfO2 is a wide band gap oxide with great potential to be used as high-permittivity gate dielectrics, which can be improved by doping. Nanoparticle samples were prepared by sol-gel chemical method and had their structure, morphology, and magnetic properties, respectively, investigated by X-ray diffraction (XRD), transmission electron microscopy (TEM) and scanning electron microscopy (SEM) with electron back scattering diffraction (EBSD), and magnetization measurements. TEM and SEM results show size distribution of particles in the range from 30 nm to 40 nm with small dispersion. Magnetization measurements show the blocking temperature at around 90 K with a strong paramagnetic contribution. XRD results show a major tetragonal phase (94%).

Evolution of anisotropy in bcc Fe distorted by interstitial boron

NASA Astrophysics Data System (ADS)

Gölden, Dominik; Zhang, Hongbin; Radulov, Iliya; Dirba, Imants; Komissinskiy, Philipp; Hildebrandt, Erwin; Alff, Lambert

2018-01-01

The evolution of magnetic anisotropy in bcc Fe as a function of interstitial boron atoms was investigated in thin films grown by molecular beam epitaxy. The thermodynamic nonequilibrium conditions during film growth allowed one to stabilize an interstitial boron content of about 14 at .% accompanied by lattice tetragonalization. The c /a ratio scaled linearly with the boron content up to a maximum value of 1.05 at 300 °C substrate growth temperature, with a room-temperature magnetization of. In contrast to nitrogen interstitials, the magnetic easy axis remained in-plane with an anisotropy of approximately -5.1 ×106erg /cm3 . Density functional theory calculations using the measured lattice parameters confirm this value and show that boron local ordering indeed favors in-plane magnetization. Given the increased temperature stability of boron interstitials as compared to nitrogen interstitials, this study will help to find possible ways to manipulate boron interstitials into a more favorable local order.

Surfactant-Mediated Growth of Ge/Si(001) Interface Studied by XPD

NASA Astrophysics Data System (ADS)

Gunnella, R.; Castrucci, P.; Pinto, N.; Cucculelli, P.; Davoli, I.; Sébilleau, D.; de Crescenzi, M.

The influence of Sb as a surfactant on the formation of Si/Ge interface is studied by means of XPD (X-ray photoelectron diffraction) and AED (Auger electron diffraction) from Ge and Si core levels. The technique employed is particularly suitable for checking the film tetragonal distortion, the growth morphology and the sharpness of the interface. We found a layer by layer growth mode for 3 ML of Ge on Si(001) and related values of strain of the film close to the value predicted by the elastic theory which enforces the use of such a surfactant to obtain high quality and sharp heterostructures. In addition, studying the influence of 3 ML of the Si cap layer on the 3 ML Ge, we obtain no indication of Ge segregation into the Si cap layer. Finally, evidences of quality degradation after high temperature (T > 600°C) annealing are shown.

Carbon diffusion in bulk hcp zirconium: A multi-scale approach

NASA Astrophysics Data System (ADS)

Xu, Y.; Roques, J.; Domain, C.; Simoni, E.

2016-05-01

In the framework of the geological repository of the used fuel claddings of pressurized water reactor, carbon behavior in bulk zirconium is studied by periodic Density Functional Theory calculations. The C interstitial sites were investigated and it was found that there are two possible carbon interstitial sites: a distorted basal tetragonal site and an octahedral site. There are four types of possible atomic jumps between them. After calculating the migration energies, the attempt frequencies and the jump probabilities for each possible migration path, kinetic Monte Carlo (KMC) simulations were performed to simulate carbon diffusion at the macroscopic scale. The results show that carbon diffusion in pure Zr bulk is extremely limited at the storage temperature (50 °C). Since there are defects in Zr bulk, in a second step, the effect of atomic vacancy was studied and it was proved that vacancies cannot increase carbon diffusion.

Antiferromagnetic and Orbital Ordering on a Diamond Lattice Near Quantum Criticality

NASA Astrophysics Data System (ADS)

Plumb, K. W.; Morey, J. R.; Rodriguez-Rivera, J. A.; Wu, Hui; Podlesnyak, A. A.; McQueen, T. M.; Broholm, C. L.

2016-10-01

We present neutron scattering measurements on powder samples of the spinel FeSc2S4 that reveal a previously unobserved magnetic ordering transition occurring at 11.8(2) K. Magnetic ordering occurs subsequent to a subtle cubic-to-tetragonal structural transition that distorts Fe coordinating sulfur tetrahedra and lifts the orbital degeneracy. The orbital ordering is not truly long ranged, but occurs over finite-sized domains that limit magnetic correlation lengths. The application of 1 GPa hydrostatic pressure appears to destabilize this Néel state, reducing the transition temperature to 8.6(8) K and redistributing magnetic spectral weight to higher energies. The relative magnitudes of ordered ⟨m ⟩2=3.1 (2 ) μB2 and fluctuating moments ⟨δ m ⟩=13 (1 ) μB2 show that the magnetically ordered state of FeSc2 S4 is drastically renormalized and close to criticality.

Magnetic field effect in stripe-ordered 214 (La1.6 -xNd0.4) SrxCuO4 and La2 -xBaxCuO4 superconducting cuprates studied by resonant soft x-ray scattering

NASA Astrophysics Data System (ADS)

Blanco-Canosa, S.; Schierle, E.; Li, Z. W.; Guo, H.; Adachi, T.; Koike, Y.; Sobolev, O.; Weschke, E.; Komarek, A. C.; Schüßler-Langeheine, C.

2018-05-01

We present a study of the charge order of 214 stripe ordered superconducting cuprates (La1.6 -xNd0.4) SrxCuO4 and La2 -xBaxCuO4 for doping levels 0.11 ≤p ≤0.14 by means of resonant x-ray scattering. Up to 6 T, we find no field dependence on either the integrated intensity or the correlation length of the charge modulations, providing evidence for strong stability of charge order under applied fields. The magnetic field data support a strong pinning scenario induced by the low-temperature tetragonal distortion and static disorder, and they highlight the role of the symmetry of the lattice on the stabilization of electronic periodicities.

Antiferromagnetic and Orbital Ordering on a Diamond Lattice Near Quantum Criticality

DOE PAGES

Plumb, K. W.; Morey, J. R.; Rodriguez-Rivera, J. A.; ...

2016-12-01

Here, we present neutron scattering measurements on powder samples of the spinel FeSc 2 S 4 that reveal a previously unobserved magnetic ordering transition occurring at 11.8(2) K. Magnetic ordering occurs subsequent to a subtle cubic-to-tetragonal structural transition that distorts Fe coordinating sulfur tetrahedra and lifts the orbital degeneracy. Furthermore, the orbital ordering is not truly long ranged, but occurs over finite-sized domains that limit magnetic correlation lengths. During the application of 1 GPa hydrostatic pressure appears to destabilize this Néel state, reducing the transition temperature to 8.6(8) K and redistributing magnetic spectral weight to higher energies. The relative magnitudes of ordered 2= 3.1(2) μmore » $$2\\atop{B}$$ and fluctuating moments < δm >= 13(1) μ$$2\\atop{B}$$ show that the magnetically ordered state of FeSc 2 S 4 is drastically renormalized and close to criticality.« less

Optical and EPR studies of barium alumino borate glasses containing Cu2+ ions

NASA Astrophysics Data System (ADS)

Ahmed, Mohamad Raheem; Phani, A. V. Lalitha; Narsimha Chary, M.; Shareefuddin, Md.

2018-05-01

Glass containing Cu2+ ions in (30-x) BaO-xAl2O3-69.5B2O3-0.5CuO (0 ≤ x ≤ 15 mol %) were prepared by the conventional melt quenching technique. Peak free X-ray diffractograms confirmed the amorphous nature of the glass samples. Spectroscopic studies such as optical absorption, EPR were studied to understand the effect of modifier oxide and CuO dopant. From EPR spectra the spin-Hamiltonian parameter were evaluated. The ground state of Cu2+ is dx2-y2 (2B1g state) and the site symmetry around Cu2+ is tetragonally distorted octahedral. A broad optical absorption band was observed for all the glasses containing Cu2+ ions corresponding to the 2B1g → 2B2g transition. The optical band gap and Urbach energy values are calculated.

Local structure of the SnTe topological crystalline insulator: Rhombohedral distortions emerging from the rocksalt phase

NASA Astrophysics Data System (ADS)

Mitrofanov, K. V.; Kolobov, A. V.; Fons, P.; Krbal, M.; Shintani, T.; Tominaga, J.; Uruga, T.

2014-10-01

AIVBVI crystals are believed to possess a rhombohedral (ferroelectric) structure at low temperature that changes to the rocksalt (paraelectric) structure above the Curie temperature. For GeTe it has been recently demonstrated that locally the structure retains the subsets of the shorter and longer bonds across the ferroelectric-to-paraelectric transition despite acquiring the cubic structure on average. Nothing is known about the existence of local distortions in SnTe, a prototypical topological crystalline insulator, where the crystal symmetry plays a crucial role. In this work we report the results of x-ray absorption measurements. We find that the structure is locally rhombohedrally distorted, and the distortions increase at T >100K, breaking the rocksalt average symmetry. Our density functional theory simulations performed at 0 K indicate that the role of spin-orbit coupling in the formation of the local structure of SnTe at low temperature is negligibly small. The small stochastic distortions do not affect the intrinsic band inversion of SnTe.

On problems of analyzing aerodynamic properties of blunted rotary bodies with small random surface distortions under supersonic and hypersonic flows

NASA Astrophysics Data System (ADS)

Degtyar, V. G.; Kalashnikov, S. T.; Mokin, Yu. A.

2017-10-01

The paper considers problems of analyzing aerodynamic properties (ADP) of reenetry vehicles (RV) as blunted rotary bodies with small random surface distortions. The interactions of math simulation of surface distortions, selection of tools for predicting ADPs of shaped bodies, evaluation of different-type ADP variations and their adaptation for dynamic problems are analyzed. The possibilities of deterministic and probabilistic approaches to evaluation of ADP variations are considered. The practical value of the probabilistic approach is demonstrated. The examples of extremal deterministic evaluations of ADP variations for a sphere and a sharp cone are given.

Ferroelectric and Piezoelectric Properties of KNbO3 Ceramics Containing Small Amounts of LaFeO3

NASA Astrophysics Data System (ADS)

Kakimoto, Ken-ichi; Masuda, Izumi; Ohsato, Hitoshi

2003-09-01

Dense KNbO3 ceramics have been successfully synthesized by pressure-less sintering under optimized heat-treatment conditions using a small amount of La2O3 and Fe2O3 additives. KNbO3 forms (K1-xLax)(Nb1-xFex)O3 solid solutions and changes in the crystal system, depending on the additive content, from orthorhombic to tetragonal at x of 0.020, and from tetragonal to cubic at x of 0.200 or higher. When only 0.002 mol of La2O3 and Fe2O3 (x=0.002) was added into KNbO3, the highest value (98.8%) of the theoretical density was obtained. This specimen showed orthorhombic symmetry with a high Curie temperature of 420°C, and demonstrated a well-saturated ferroelectric hysteresis loop with large remanent polarization (Pr) of 18 μC/cm2, which is comparable to the value reported for pure KNbO3 ceramics fabricated by hot pressing. Furthermore, the x=0.002 specimen showed a planar electromechanical coupling ratio (kp) of 0.17 and piezoelectric d33 constant of 98 pC/N, regardless of the unsaturated poling state.

Effect of p–d hybridization, structural distortion and cation electronegativity on electronic properties of ZnSnX{sub 2} (X=P, As, Sb) chalcopyrite semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mishra, S.; Ganguli, B., E-mail: biplabg@nitrkl.ac.in

2013-04-15

Significant effects of p–d hybridization, structural distortion and cation-electro-negativity are found on band gap in ZnSnX{sub 2} (X=P, As, Sb). Our study suggests these compounds to be direct band gap semiconductors with band gaps of 1.23, 0.68 and 0.19 eV respectively. Lattice constants, tetragonal distortion (η), anion displacement, bond lengths and bulk moduli are calculated by Density Functional Theory based on Tight binding Linear Muffin-Tin orbital method. Our result of structural properties is in good agreement with the available experimental and other theoretical results. Calculated band gaps also agree well with the experimental works within LDA limitation. Unlike other semiconductorsmore » in the group II–IV–V{sub 2}, there is a reduction in the band gap of 0.22, 0.20 and 0.24 eV respectively in ZnSnX{sub 2} (X=P, As, Sb) due to p–d hybridization. Structural distortion decreases band gap by 0.20, 0.12 and 0.10 eV respectively. We find that cation electronegativity effect is responsible for increasing the band gap relative to their binary analogs GaInP{sub 2}, InGaAs{sub 2} and GaInSb{sub 2} respectively and increment are 0.13, 0.04 and 0.13 eV respectively. - Graphical abstract: One unit cell of ZnSnX{sub 2} (X=P, As, Sb) chalcopyrite semiconductor. Semiconductors ZnSnX{sub 2} (X=P, As, Sb) are found to be direct band gap semiconductors with band gaps 1.23, 0.68 and 0.19 eV respectively. The quantitative estimate of effects of p–d hybridization, structural distortion and cation electronegativity shows band gaps change significantly due to these effects. Highlights: ► ZnSnX{sub 2} (X=P, As, Sb) are direct band gap semiconductors. ► These have band gaps of 1.23 eV, 0.68 eV and 0.19 eV respectively. ► The band gap reduction due to p–d hybridization is 13.41%, 18.51% and 40% respectively. ► Band gap reduction due to structural distortion is 12.12%, 11.11% and 16.66% respectively. ► Band gap increases 8.38%, 3.70% and 21.31% respectively due to cation electronegativity.« less

Effect of the CTAB concentration on the upconversion emission of ZrO 2:Er 3+ nanocrystals

NASA Astrophysics Data System (ADS)

López-Luke, T.; De la Rosa, E.; Sólis, D.; Salas, P.; Angeles-Chavez, C.; Montoya, A.; Díaz-Torres, L. A.; Bribiesca, S.

2006-10-01

Upconversion emission of ZrO 2:Er 3+ (0.2 mol%) nanophosphor were studied as function of surfactant concentration after excitation at 968 nm. The strong green emission was produced by the transition 2H 11/2 + 4S 3/2 → 4I 15/2 and was explained in terms of cooperative energy transfer between neighboring ions. The upconverted signal was enhanced but the fluorescence decay time was reduced as either the surfactant concentration increases or the annealing time reduces. Experimental results show that surfactant concentration controls the particle size and morphology while annealing time control the phase composition and crystallite size. The highest intensity was obtained for a sample composed of a mixture of tetragonal (33 wt.%) and monoclinic (67 wt.%) phase with crystallite size of 31 and 59 nm, respectively. This result suggests that tetragonal crystalline structure and small crystallite size are more favorable for the upconversion emission.

PAC characterization of Gd and Y doped nanostructured zirconia solid solutions

NASA Astrophysics Data System (ADS)

Caracoche, María C.; Martínez, Jorge A.; Pasquevich, Alberto F.; Rivas, Patricia C.; Djurado, Elizabeth; Boulc'h, Florence

2007-02-01

A perturbed angular correlation (PAC) study as a function of temperature has been carried out on spray pyrolysis-derived powders and compacts of 2.5 mol% Y 2O 3-ZrO 2 and 2 mol% Gd 2O 3-ZrO 2 nanostructured tetragonal zirconias. The powders undergo the ordinary thermal transformation between the two known defective t‧- and regular t-tetragonal forms and also a partial and irreversible change to an ordered cubic configuration. The dynamical nature of the t‧-form leads to an activation energy of about 0.15 eV for the oxygen vacancies movement. The as-obtained compacts do not exhibit any known cubic nanostructure but some additional contributions. In both of them a hyperfine component assigned to the orthorhombic phase is determined. In the smaller cation Y doped ceramic a small amount of monoclinic phase reflects an incomplete stabilization.

Magnetic properties of ultrathin tetragonal Heusler D022-Mn3Ge perpendicular-magnetized films

NASA Astrophysics Data System (ADS)

Sugihara, A.; Suzuki, K. Z.; Miyazaki, T.; Mizukami, S.

2015-05-01

We investigated the crystal structure and magnetic properties of Manganese-germanium (Mn3Ge) films having the tetragonal D022 structure, with varied thicknesses (5-130 nm) prepared on chromium (Cr)-buffered single crystal MgO(001) substrates. A crystal lattice elongation in the in-plane direction, induced by the lattice mismatch between the D022-Mn3Ge and the Cr buffer layer, increased with decreasing thickness of the D022-Mn3Ge layer. The films exhibited clear magnetic hysteresis loops with a squareness ratio close to unity, and a step-like magnetization reversal even at a 5-nm thickness under an external field perpendicular to the film's plane. The uniaxial magnetic anisotropy constant of the films showed a reduction to less than 10 Merg/cm3 in the small thickness range (≤20 nm), likely due to the crystal lattice elongation in the in-plane direction.

Microstructure, crystallization and shape memory behavior of titania and yttria co-doped zirconia

DOE PAGES

Zeng, Xiao Mei; Du, Zehui; Schuh, Christopher A.; ...

2015-12-17

Small volume zirconia ceramics with few or no grain boundaries have been demonstrated recently to exhibit the shape memory effect. To explore the shape memory properties of yttria doped zirconia (YDZ), it is desirable to develop large, microscale grains, instead of submicron grains that result from typical processing of YDZ. In this paper, we have successfully produced single crystal micro-pillars from microscale grains encouraged by the addition of titania during processing. Titania has been doped into YDZ ceramics and its effect on the grain growth, crystallization and microscale elemental distribution of the ceramics have been systematically studied. With 5 mol%more » titania doping, the grain size can be increased up to ~4 μm, while retaining a large quantity of the desired tetragonal phase of zirconia. Finally, micro-pillars machined from tetragonal grains exhibit the expected shape memory effects where pillars made from titania-free YDZ would not.« less

Observation of Superconductivity in Tetragonal FeS.

PubMed

Lai, Xiaofang; Zhang, Hui; Wang, Yingqi; Wang, Xin; Zhang, Xian; Lin, Jianhua; Huang, Fuqiang

2015-08-19

The possibility of superconductivity in tetragonal FeS has attracted considerable interest because of its similarities to the FeSe superconductor. However, all efforts made to pursue superconductivity in tetragonal FeS have failed so far, and it remains controversial whether tetragonal FeS is metallic or semiconducting. Here we report the observation of superconductivity at 5 K in tetragonal FeS that is synthesized by the hydrothermal reaction of iron powder with sulfide solution. The obtained samples are highly crystalline and less air-sensitive, in contrast to those reported in the literature, which are meta-stable and air-sensitive. Magnetic and electrical properties measurements show that the samples behave as a paramagnetic metal in the normal state and exhibit superconductivity below 5 K. The high crystallinity and the stoichiometry of the samples play important roles in the observation of superconductivity. The present results demonstrate that tetragonal FeS is a promising new platform to realize high-temperature superconductors.

Evolution of CMB spectral distortion anisotropies and tests of primordial non-Gaussianity

NASA Astrophysics Data System (ADS)

Chluba, Jens; Dimastrogiovanni, Emanuela; Amin, Mustafa A.; Kamionkowski, Marc

2017-04-01

Anisotropies in distortions to the frequency spectrum of the cosmic microwave background (CMB) can be created through spatially varying heating processes in the early Universe. For instance, the dissipation of small-scale acoustic modes does create distortion anisotropies, in particular for non-Gaussian primordial perturbations. In this work, we derive approximations that allow describing the associated distortion field. We provide a systematic formulation of the problem using Fourier-space window functions, clarifying and generalizing previous approximations. Our expressions highlight the fact that the amplitudes of the spectral-distortion fluctuations induced by non-Gaussianity depend also on the homogeneous value of those distortions. Absolute measurements are thus required to obtain model-independent distortion constraints on primordial non-Gaussianity. We also include a simple description for the evolution of distortions through photon diffusion, showing that these corrections can usually be neglected. Our formulation provides a systematic framework for computing higher order correlation functions of distortions with CMB temperature anisotropies and can be extended to describe correlations with polarization anisotropies.

F-15 inlet/engine test techniques and distortion methodologies studies. Volume 1: Technical discussion

NASA Technical Reports Server (NTRS)

Stevens, C. H.; Spong, E. D.; Hammock, M. S.

1978-01-01

Peak distortion data taken from a subscale inlet model were studied to determine if the data can be used to predict peak distortion levels for a full scale flight test vehicle, and to provide a better understanding of the time variant total pressure distortion and the attendant effects of Reynolds number/scale and frequency content. The data base used to accomplish this goal covered a range from Mach 0.4 to 2.5 and an angle of attack range from -10 degrees to +12 degrees. Data are presented which show that: (1) increasing the Reynolds number increases total pressure recovery, decreases peak distortion, and decreases turbulence, (2) increasing the filter cutoff frequency increases both peak distortion and turbulence, and (3) the effect of engine presence on total pressure recovery, peak distortion, and turbulence is small but favorable.

Phase Transitions and Domain Structure in Mixed Tetragonal-Rhombohedral BiFeO3 thin films using Raman Spectroscopy and Nonlinear Optics

NASA Astrophysics Data System (ADS)

Vlahos, E.; Kumar, A.; Denev, S.; Melville, A.; Adamo, C.; Ihlefeld, J. F.; Sheng, G.; Zeches, R. J.; Zhang, J. X.; He, Q.; Yang, C. H.; Erni, R.; Rossell, M. D.; J, A.; Hatt; Chu, Y.-H.; Wang, C. H.; Ederer, C.; Gopalan, V.; Chen, L. Q.; Schlom, D. G.; Spaldin, N. A.; Martin, L. W.; Ramesh, R.; Tenne, Dmitri

2010-03-01

We have shown that biaxially strained BiFeO3 thin films can undergo an isosymmetric phase transition from a rhombohedral-like to a tetragonal-like phase. This talk discusses the evolution of the tetragonal and the mixed phases in BiFeO3/YAlO3 thin films with varying film thickness using optical second harmonic generation (SHG) and Raman spectroscopy. 25nm, 75nm, and 225 nm thick films were studied; thinner films are dominated by the tetragonal phase, whereas thicker films exhibit both tetragonal and rhombohedral phases. The evolution of these phases as function of film thickness and temperature was experimentally determined.

Tetragonal and collapsed-tetragonal phases of CaFe2As2 : A view from angle-resolved photoemission and dynamical mean-field theory

NASA Astrophysics Data System (ADS)

van Roekeghem, Ambroise; Richard, Pierre; Shi, Xun; Wu, Shangfei; Zeng, Lingkun; Saparov, Bayrammurad; Ohtsubo, Yoshiyuki; Qian, Tian; Sefat, Athena S.; Biermann, Silke; Ding, Hong

2016-06-01

We present a study of the tetragonal to collapsed-tetragonal transition of CaFe2As2 using angle-resolved photoemission spectroscopy and dynamical mean field theory-based electronic structure calculations. We observe that the collapsed-tetragonal phase exhibits reduced correlations and a higher coherence temperature due to the stronger Fe-As hybridization. Furthermore, a comparison of measured photoemission spectra and theoretical spectral functions shows that momentum-dependent corrections to the density functional band structure are essential for the description of low-energy quasiparticle dispersions. We introduce those using the recently proposed combined "screened exchange + dynamical mean field theory" scheme.

The effects of the small-scale behaviour of dark matter power spectrum on CMB spectral distortion

NASA Astrophysics Data System (ADS)

Sarkar, Abir; Sethi, Shiv. K.; Das, Subinoy

2017-07-01

After numerous astronomical and experimental searches, the precise particle nature of dark matter is still unknown. The standard Weakly Interacting Massive Particle(WIMP) dark matter, despite successfully explaining the large-scale features of the universe, has long-standing small-scale issues. The spectral distortion in the Cosmic Microwave Background(CMB) caused by Silk damping in the pre-recombination era allows one to access information on a range of small scales 0.3 Mpc < k < 104 Mpc-1, whose dynamics can be precisely described using linear theory. In this paper, we investigate the possibility of using the Silk damping induced CMB spectral distortion as a probe of the small-scale power. We consider four suggested alternative dark matter candidates—Warm Dark Matter (WDM), Late Forming Dark Matter (LFDM), Ultra Light Axion (ULA) dark matter and Charged Decaying Dark Matter (CHDM); the matter power in all these models deviate significantly from the ΛCDM model at small scales. We compute the spectral distortion of CMB for these alternative models and compare our results with the ΛCDM model. We show that the main impact of alternative models is to alter the sub-horizon evolution of the Newtonian potential which affects the late-time behaviour of spectral distortion of CMB. The y-parameter diminishes by a few percent as compared to the ΛCDM model for a range of parameters of these models: LFDM for formation redshift zf = 105 (7%); WDM for mass mwdm = 1 keV (2%); CHDM for decay redshift zdecay = 105 (5%); ULA for mass ma = 10-24 eV (3%). This effect from the pre-recombination era can be masked by orders of magnitude higher y-distortions generated by late-time sources, e.g. the Epoch of Reionization and tSZ from the cluster of galaxies. We also briefly discuss the detectability of this deviation in light of the upcoming CMB experiment PIXIE, which might have the sensitivity to detect this signal from the pre-recombination phase.

The effects of the small-scale behaviour of dark matter power spectrum on CMB spectral distortion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarkar, Abir; Sethi, Shiv K.; Das, Subinoy, E-mail: abir@rri.res.in, E-mail: sethi@rri.res.in, E-mail: subinoy@iiap.res.in

After numerous astronomical and experimental searches, the precise particle nature of dark matter is still unknown. The standard Weakly Interacting Massive Particle(WIMP) dark matter, despite successfully explaining the large-scale features of the universe, has long-standing small-scale issues. The spectral distortion in the Cosmic Microwave Background(CMB) caused by Silk damping in the pre-recombination era allows one to access information on a range of small scales 0.3 Mpc < k < 10{sup 4} Mpc{sup −1}, whose dynamics can be precisely described using linear theory. In this paper, we investigate the possibility of using the Silk damping induced CMB spectral distortion as amore » probe of the small-scale power. We consider four suggested alternative dark matter candidates—Warm Dark Matter (WDM), Late Forming Dark Matter (LFDM), Ultra Light Axion (ULA) dark matter and Charged Decaying Dark Matter (CHDM); the matter power in all these models deviate significantly from the ΛCDM model at small scales. We compute the spectral distortion of CMB for these alternative models and compare our results with the ΛCDM model. We show that the main impact of alternative models is to alter the sub-horizon evolution of the Newtonian potential which affects the late-time behaviour of spectral distortion of CMB. The y -parameter diminishes by a few percent as compared to the ΛCDM model for a range of parameters of these models: LFDM for formation redshift z {sub f} = 10{sup 5} (7%); WDM for mass m {sub wdm} = 1 keV (2%); CHDM for decay redshift z {sub decay} = 10{sup 5} (5%); ULA for mass m {sub a} = 10{sup −24} eV (3%). This effect from the pre-recombination era can be masked by orders of magnitude higher y -distortions generated by late-time sources, e.g. the Epoch of Reionization and tSZ from the cluster of galaxies. We also briefly discuss the detectability of this deviation in light of the upcoming CMB experiment PIXIE, which might have the sensitivity to detect this signal from the pre-recombination phase.« less

Using CMB spectral distortions to distinguish between dark matter solutions to the small-scale crisis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Diacoumis, James A.D.; Wong, Yvonne Y.Y., E-mail: j.diacoumis@unsw.edu.au, E-mail: yvonne.y.wong@unsw.edu.au

The dissipation of small-scale perturbations in the early universe produces a distortion in the blackbody spectrum of cosmic microwave background photons. In this work, we propose to use these distortions as a probe of the microphysics of dark matter on scales 1 Mpc{sup -1}∼< k ∼< 10{sup 4} Mpc{sup -1}. We consider in particular models in which the dark matter is kinetically coupled to either neutrinos or photons until shortly before recombination, and compute the photon heating rate and the resultant μ-distortion in both cases. We show that the μ-parameter is generally enhanced relative to ΛCDM for interactions with neutrinos,more » and may be either enhanced or suppressed in the case of interactions with photons. The deviations from the ΛCDM signal are potentially within the sensitivity reach of a PRISM-like experiment if σ{sub DM-γ} ∼> 1.1 × 10{sup -30} (m{sub DM}/GeV) cm{sup 2} and σ{sub DM-ν} ∼> 4.8 × 10{sup -32} (m{sub DM}/GeV) cm{sup 2} for time-independent cross sections, and σ{sup 0}{sub DM-γ} ∼> 1.8 × 10{sup -40} (m{sub DM}/GeV) cm{sup 2} and σ{sup 0}{sub DM-ν} ∼> 2.5 × 10{sup -47} (m{sub DM}/GeV) cm{sup 2} for cross sections scaling as temperature squared, coinciding with the parameter regions in which late kinetic decoupling may serve as a solution to the small-scale crisis. Furthermore, these μ-distortion signals differ from those of warm dark matter (no deviation from ΛCDM) and a suppressed primordial power spectrum (a strongly suppressed or negative μ-parameter), demonstrating that CMB spectral distortion can potentially be used to distinguish between solutions to the small-scale crisis.« less

Complex structures of different CaFe2As2 samples

PubMed Central

Saparov, Bayrammurad; Cantoni, Claudia; Pan, Minghu; Hogan, Thomas C.; II, William Ratcliff; Wilson, Stephen D.; Fritsch, Katharina; Gaulin, Bruce D.; Sefat, Athena S.

2014-01-01

The interplay between magnetism and crystal structures in three CaFe2As2 samples is studied. For the nonmagnetic quenched crystals, different crystalline domains with varying lattice parameters are found, and three phases (orthorhombic, tetragonal, and collapsed tetragonal) coexist between TS = 95 K and 45 K. Annealing of the quenched crystals at 350°C leads to a strain relief through a large (~1.3%) expansion of the c-parameter and a small (~0.2%) contraction of the a-parameter, and to local ~0.2 Å displacements at the atomic-level. This annealing procedure results in the most homogeneous crystals for which the antiferromagnetic and orthorhombic phase transitions occur at TN/TS = 168(1) K. In the 700°C-annealed crystal, an intermediate strain regime takes place, with tetragonal and orthorhombic structural phases coexisting between 80 to 120 K. The origin of such strong shifts in the transition temperatures are tied to structural parameters. Importantly, with annealing, an increase in the Fe-As length leads to more localized Fe electrons and higher local magnetic moments on Fe ions. Synergistic contribution of other structural parameters, including a decrease in the Fe-Fe distance, and a dramatic increase of the c-parameter, which enhances the Fermi surface nesting in CaFe2As2, are also discussed. PMID:24844399

The Effect of Solution Conditions on the Nucleation Kinetics of Tetragonal Lysozyme Crystals

NASA Technical Reports Server (NTRS)

Judge, Russell A.; Baird, James K.; Pusey, Marc L.

1998-01-01

An understanding of protein crystal nucleation rates and the effect of solution conditions upon them, is fundamental to the preparation of protein crystals of the desired size and shape for X-ray diffraction analysis. The ability to predict the effect of supersaturation, temperature, pH and precipitant concentration on the number and size of crystals formed is of great benefit in the pursuit of protein structure analysis. In this study we experimentally examine the effect of supersaturation, temperature, pH and sodium chloride concentration on the nucleation rate of tetragonal chicken egg white lysozyme crystals. In order to do this batch crystallization plates were prepared at given solution concentrations and incubated at three different temperatures over the period of one week. The number of crystals per well with their size and dimensions were recorded and correlated against solution conditions. Duplicate experiments indicate the reproducibility of the technique. Although it is well known that crystal numbers increase with increasing supersaturation, large changes in crystal number were also correlated against solution conditions of temperature, pH and salt concentration over the same supersaturation ranges. Analysis of these results enhance our understanding of the effect of solution conditions such as the dramatic effect that small changes in charge and ionic strength can have on the number of tetragonal lysozyme crystals that form and grow in solution.

Enhancement of tetragonal anisotropy and stabilisation of the tetragonal phase by Bi/Mn-double-doping in BaTiO3 ferroelectric ceramics

PubMed Central

Yabuta, Hisato; Tanaka, Hidenori; Furuta, Tatsuo; Watanabe, Takayuki; Kubota, Makoto; Matsuda, Takanori; Ifuku, Toshihiro; Yoneda, Yasuhiro

2017-01-01

To stabilise ferroelectric-tetragonal phase of BaTiO3, the double-doping of Bi and Mn up to 0.5 mol% was studied. Upon increasing the Bi content in BaTiO3:Mn:Bi, the tetragonal crystal-lattice-constants a and c shrank and elongated, respectively, resulting in an enhancement of tetragonal anisotropy, and the temperature-range of the ferroelectric tetragonal phase expanded. X-ray absorption fine structure measurements confirmed that Bi and Mn were located at the A(Ba)-site and B(Ti)-site, respectively, and Bi was markedly displaced from the centrosymmetric position in the BiO12 cluster. This A-site substitution of Bi also caused fluctuations of B-site atoms. Magnetic susceptibility measurements revealed a change in the Mn valence from +4 to +3 upon addition of the same molar amount of Bi as Mn, probably resulting from a compensating behaviour of the Mn at Ti4+ sites for donor doping of Bi3+ into the Ba2+ site. Because addition of La3+ instead of Bi3+ showed neither the enhancement of the tetragonal anisotropy nor the stabilisation of the tetragonal phase, these phenomena in BaTiO3:Mn:Bi were not caused by the Jahn-Teller effect of Mn3+ in the MnO6 octahedron, but caused by the Bi-displacement, probably resulting from the effect of the 6 s lone-pair electrons in Bi3+. PMID:28367973

The Jahn-Teller distortion influenced ferromagnetic order in Pr1-xLaxMnO3

NASA Astrophysics Data System (ADS)

He, Feifei; Mao, Zhongquan; Tang, Lingyun; Zhang, Jiang; Chen, Xi

2018-06-01

The structural and magnetic properties of Pr1-xLaxMnO3 (0 ≤ x ≤ 1) polycrystalline powders are investigated. A structural phase transition from a large Jahn-Teller (J-T) distorted orthorhombic structure to a small J-T distorted orthorhombic phase is found at x = 0.70, while the LaMnO3 is showed to have a rhombohedral structure. All the samples exhibit ferromagnetic ordering, and meanwhile, a reentrant spin glass behavior at low temperature. The relationship between J-T distortions and the ferromagnetic order is discussed.

DFT study of the polarization behaviors of various distorted barium titanate crystals: The role of atomic displacements

NASA Astrophysics Data System (ADS)

Mirseraji, Mojtaba; Shahraki, Mehran Gholipour

2018-06-01

A Local Density Approximation (LDA) was employed to investigate the influence of applied strains on valence charge distributions, atomic displacements, Tisbnd O (3) bond distances and the total polarizations in barium titanate (BaTiO3). Four types of various strains were imposed on perfect tetragonal BaTiO3 along the a, c, ab and abc axial directions. Electromechanical properties of BaTiO3 were evaluated in LDA framework and a good agreement with previous results was achieved. The results show that, in the cases of a, ab strains, the values of polarization are almost constant in negative strains and increased by gradual increasing of the positive strains after a sudden enhancement at about +0.1% strain. In the case of c-strain, axial oxygen and Ti atoms underwent the highest displacements and the polarization linearly increased by applied strain. The case of abc-strain, represent the both types of features. In negative abc-strain show a similar polarization behavior like c-strain case and in positive region, polarization behavior is the same as a- and ab-strain cases. In the abc-strains of -0.3% and +0.1%, an abrupt jump in total polarization curve and a small change, are observed due to abnormal atomic displacements. In the most cases a direct relation between polarization and Tisbnd O (3) bond distance was also beheld. Finally, the effects of valence charge distributions on the atomic displacements and total polarizations are studied. It is found that there is a direct relation between polarization and Valence Charge Asymmetry of 3d -orbitals.

Temperature distortion generator for turboshaft engine testing

NASA Technical Reports Server (NTRS)

Klann, G. A.; Barth, R. L.; Biesiadny, T. J.

1984-01-01

The procedures and unique hardware used to conduct an experimental investigation into the response of a small-turboshaft-engine compression system to various hot gas ingestion patterns are presented. The temperature distortion generator described herein uses gaseous hydrogen to create both steady-state and time-variant, or transient, temperature distortion at the engine inlet. The range of transient temperature ramps produced by the distortion generator during the engine tests was from less than 111 deg K/sec (200 deg R/sec) to above 611 deg K/sec (1100 deg R/sec); instantaneous temperatures to 422 deg K (760 deg R) above ambient were generated. The distortion generator was used to document the maximum inlet temperatures and temperature rise rates that the compression system could tolerate before the onset of stall for various circumferential distortions as well as the compressor system response during stall.

Strong potential wave functions with elastic channel distortion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Macek, J.; Taulbjerg, K.

1989-06-01

The strong-potential Born approximation is analyzed in a channel-distorted-wave approach. Channel-distorted SPB wave functions are reduced to a conventional form in which the standard off-energy-shell factor /ital g/ has been replaced by a modified factor ..gamma.., which represents a suitable average of /ital g/ over the momentum distribution of the distorted-channel function. The modified factor is evaluated in a physically realistic model for the distortion potential, and it is found that ..gamma.. is well represented by a slowly varying phase factor. The channel-distorted SPB approximation is accordingly identical to the impulse approximation if the phase variation of ..gamma.. can bemore » ignored. This is generally the case in applications to radiative electron capture and to a good approximation for ordinary capture at not too small velocities.« less

Wavefront Correction for Large, Flexible Antenna Reflector

NASA Technical Reports Server (NTRS)

Imbriale, William A.; Jammejad, Vahraz; Rajagopalan, Harish; Xu, Shenheng

2010-01-01

A wavefront-correction system has been proposed as part of an outer-space radio communication system that would include a large, somewhat flexible main reflector antenna, a smaller subreflector antenna, and a small array feed at the focal plane of these two reflector antennas. Part of the wavefront-correction system would reside in the subreflector, which would be a planar patch-element reflectarray antenna in which the phase shifts of the patch antenna elements would be controlled via microelectromechanical systems (MEMS) radio -frequency (RF) switches. The system would include the following sensing-and-computing subsystems: a) An optical photogrammetric subsystem built around two cameras would estimate geometric distortions of the main reflector; b) A second subsystem would estimate wavefront distortions from amplitudes and phases of signals received by the array feed elements; and c) A third subsystem, built around small probes on the subreflector plane, would estimate wavefront distortions from differences among phases of signals received by the probes. The distortion estimates from the three subsystems would be processed to generate control signals to be fed to the MEMS RF switches to correct for the distortions, thereby enabling collimation and aiming of the received or transmitted radio beam to the required precision.

Structural, thermal and optical properties of TeO2-ZnO-CdO-BaO glasses doped with VO(2+).

PubMed

Sreenivasulu, V; Upender, G; Chandra Mouli, V; Prasad, M

2015-09-05

The glasses with composition 64TeO2-15ZnO-(20-x)CdO-xBaO-1V2O5 (0⩽x⩽20 mol%) were prepared by conventional melt quenching technique. X-ray diffraction analysis was used to confirm the amorphous nature of the glasses. The optical absorption studies revealed that the cut-off wavelength (λα) decreases while optical band gap energy (Eopt) and Urbach energy (ΔE) values increase with an increase of BaO content. Refractive index (n) evaluated from Eopt was found to decrease with an increase of BaO content. The physical parameters such as density (ρ), molar volume (Vm), oxygen packing density (OPD), optical basicity (Λ), molar refraction (Rm), and metallization criterion (M) evaluated and discussed. FTIR and Raman spectroscopic studies showed that the glass network consists of TeO4, TeO3+1/TeO3 and ZnO4 units as basic structural units. The glass transition temperature (Tg) of glass sample, onset crystallization temperature (To) and thermal stability ΔT were determined from Differential Scanning Calorimetry (DSC). Using electron paramagnetic resonance (EPR) spectra of vanadium glasses the spin Hamiltonian parameters and dipolar hyperfine coupling parameters of VO(2+) ions were calculated. It was found that V(4+) ions in these glasses exist as VO(2+) in octahedral coordination with a tetragonal distortion and have C4V symmetry with ground state dxy. Tetragonality (Δg∥/Δg⊥) of vanadium ion sites exhibited non-linear variation with BaO content. Copyright © 2015 Elsevier B.V. All rights reserved.

Synthesis, characterization and crystal structure of a 1D thiocyanato bridged [Cu(en)2Zn(NCS)4]ṡH2O. Comparison of the three structures with the same [Cu(en)2Zn(NCS)4] unit - different in structural terms

NASA Astrophysics Data System (ADS)

Wrzeszcz, Grzegorz; Muzioł, Tadeusz M.; Tereba, Natalia

2015-03-01

In this paper we report the synthesis method and the structure of a one-dimensional thiocyanato bridged heterometallic compound, [Cu(en)2Zn(NCS)4]ṡH2O (1). Moreover, we compare the structure of (1) with the previously described structures of [Cu(en)2Zn(NCS)4]ṡ0.5H2O (2) and [Cu(en)2Zn(NCS)4]ṡCH3CN (3) Pryma et al. (2003) [7]. The compound (1) has been characterized by thermal decomposition, IR, Vis and EPR spectra, and magnetic studies. Structure has been determined by X-ray analysis. Described coordination polymer crystallizes in the orthorhombic Cmcm space group with a = 12.414(2), b = 10.3276(14), c = 14.967(2) Å, α = β = γ = 90°, V = 1918.8(5) Å3 and Z = 4. Each distorted tetrahedral zinc(II) centre (with N-bonded NCS-) links two tetragonally distorted octahedral copper(II) centres by two end-to-end thiocyanato bridges and vice versa forming a zigzag type of CuZn chain. The structures of (1), (2) and (3) differ in crystallographic system, space group and/or CuZn chain type as well as in details. Variable temperature magnetic susceptibility measurements show very weak antiferromagnetic interactions between the paramagnetic copper(II) ions for compound (1).

The Symmetry and Packing Fraction of the Body Centered Tetragonal Structure

ERIC Educational Resources Information Center

Dunlap, Richard A.

2012-01-01

It is shown that for different ratios of lattice parameters, "c/a," the body centered tetragonal structure may be view as body centered tetragonal, body centered cubic, face centered cubic or hexagonal. This illustrates that the apparent symmetry of a lattice depends on the choice of the conventional unit cell.

Age Differences in Dreams. II: Distortion and Other Variables.

ERIC Educational Resources Information Center

Zepelin, Harold

1981-01-01

Age-related change in manifest dream content was assessed in dreams recalled from REM sleep by (N=58) men aged (27-64), and in dreams recalled from sleep at home. Evidence indicated a small age-related decline in dream distortion and family-related content. (Author)

Pressure-induced phase transitions of β-type pyrochlore CsTaWO 6

DOE PAGES

Zhang, F. X.; Tracy, C. L.; Shamblin, J.; ...

2016-09-30

The β-type pyrochlore CsTaWO 6 was studied by synchrotron X-ray diffraction (XRD) and Raman scattering methods up to pressures of 43 GPa using a diamond anvil cell (DAC). With increasing pressure, the cubic pyrochlore in space group of Fd-3¯m with combining macron]m transforms to an orthorhombic structure (space group: Pnma) at 5.9 GPa and then to a monoclinic structure (space group: P2 1/c) at ~18 GPa. The structural evolution in CsTaWO 6 is a continuous process and experimental results suggest that the initial cubic phase has a tetragonal distortion at ambient conditions. Both XRD and Raman measurements indicate that themore » pressure-induced phase transitions in CsTaWO 6 are reversible. Lastly, these results may provide a structural explanation of previous experimental resistivity measurement results for the isostructural superconductor K(Cs)Os 2O 6 at high pressure conditions.« less

Pressure-induced phase transitions of β-type pyrochlore CsTaWO 6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, F. X.; Tracy, C. L.; Shamblin, J.

The β-type pyrochlore CsTaWO 6 was studied by synchrotron X-ray diffraction (XRD) and Raman scattering methods up to pressures of 43 GPa using a diamond anvil cell (DAC). With increasing pressure, the cubic pyrochlore in space group of Fd-3¯m with combining macron]m transforms to an orthorhombic structure (space group: Pnma) at 5.9 GPa and then to a monoclinic structure (space group: P2 1/c) at ~18 GPa. The structural evolution in CsTaWO 6 is a continuous process and experimental results suggest that the initial cubic phase has a tetragonal distortion at ambient conditions. Both XRD and Raman measurements indicate that themore » pressure-induced phase transitions in CsTaWO 6 are reversible. Lastly, these results may provide a structural explanation of previous experimental resistivity measurement results for the isostructural superconductor K(Cs)Os 2O 6 at high pressure conditions.« less

Anisotropy induced anomalies in Dy 1$-$xTb xAl 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khan, M.; Miami Univ., Oxford, OH; Pathak, A. K.

2017-01-02

The Dy 1$-$xTb xAl 2 alloys have been investigated by X-ray powder diffraction, heat capacity, and magnetic measurements. All samples exhibit cubic Laves phase crystal structure at room temperature but at T C, DyAl2 and TbAl 2 show tetragonal and rhombohedral distortions, respectively. First order phase transitions are observed below T C (at the spin-reorientation transition, T SR) in the alloys with 0.15 ≤ x ≤ 0.35. These transitions are signified by sharp heat capacity peaks and corresponding anomalies in the magnetization and ac magnetic susceptibility data. The observations are interpreted by taking into consideration the differences in easy magnetizationmore » directions of DyAl 2 and TbAl 2. Due to the competing magnetic structures, the anisotropy-related instability and magnetic frustrations are prominent in the Dy 1$-$xTb xAl 2 alloys at certain concentrations resulting in the first order transitions.« less

Structural and elastic properties of AIBIIIC 2 VI semiconductors

NASA Astrophysics Data System (ADS)

Kumar, V.; Singh, Bhanu P.

2018-01-01

The plane wave pseudo-potential method within density functional theory has been used to calculate the structural and elastic properties of AIBIIIC 2 VI semiconductors. The electronic band structure, density of states, lattice constants (a and c), internal parameter (u), tetragonal distortion (η), energy gap (Eg), and bond lengths of the A-C (dAC) and B-C (dBC) bonds in AIBIIIC 2 VI semiconductors have been calculated. The values of elastic constants (Cij), bulk modulus (B), shear modulus (G), Young's modulus (Y), Poisson's ratio (υ), Zener anisotropy factor (A), Debye temperature (ϴD) and G/B ratio have also been calculated. The values of all 15 parameters of CuTlS2 and CuTlSe2 compounds, and 8 parameters of 20 compounds of AIBIIIC 2 VI family, except AgInS2 and AgInSe2, have been calculated for the first time. Reasonably good agreement has been obtained between the calculated, reported and available experimental values.

Chemical and physical insight on the local properties of the phosphides XSiP2 (X = Be, Mg, Cd, Zn and Hg) under pressure: from first principles calculations

NASA Astrophysics Data System (ADS)

Ouahrani, Tarik

2013-09-01

Local properties of the XSiP2 (X = Be, Mg, Cd, Zn and Hg) compounds are revisited through the partition of static thermodynamic properties under pressure. We pay attention to the metallization that occurs when the investigated compounds undergo a phase transition from chalcopyrite to the NaCl structure. Electron localization function analysis shows that the local valence basin attractors values decrease as a function of pressure. As the pressure increases, the tetragonal distortion ( c/ a) diminishes while the degree of ionicity enhances. In addition, by means of atom in molecule approach, atomic-like local compressibility and pressures are analyzed. We found that the basins volumes of the investigated compounds in the NaCl phase have lower compressibilities than those in the chalcopyrite phase. According to the predicted core-valence basins, the phosphorus cation is found to be the more affected by the hydrostatic pressure.

Uniaxial strain control of spin-polarization in multicomponent nematic order of BaFe 2As 2

DOE PAGES

Kissikov, T.; Sarkar, R.; Lawson, M.; ...

2018-03-13

The iron-based high temperature superconductors exhibit a rich phase diagram reflecting a complex interplay between spin, lattice, and orbital degrees of freedom. The nematic state observed in these compounds epitomizes this complexity, by entangling a real-space anisotropy in the spin fluctuation spectrum with ferro-orbital order and an orthorhombic lattice distortion. A subtle and less-explored facet of the interplay between these degrees of freedom arises from the sizable spin-orbit coupling present in these systems, which translates anisotropies in real space into anisotropies in spin space. We present nuclear magnetic resonance studies, which reveal that the magnetic fluctuation spectrum in the paramagneticmore » phase of BaFe 2As 2 acquires an anisotropic response in spin-space upon application of a tetragonal symmetry-breaking strain field. Lastly, our results unveil an internal spin structure of the nematic order parameter, indicating that electronic nematic materials may offer a route to magneto-mechanical control.« less

Unraveling Metal-insulator Transition Mechanism of VO2 Triggered by Tungsten Doping

PubMed Central

Tan, Xiaogang; Yao, Tao; Long, Ran; Sun, Zhihu; Feng, Yajuan; Cheng, Hao; Yuan, Xun; Zhang, Wenqing; Liu, Qinghua; Wu, Changzheng; Xie, Yi; Wei, Shiqiang

2012-01-01

Understanding the mechanism of W-doping induced reduction of critical temperature (TC) for VO2 metal-insulator transition (MIT) is crucial for both fundamental study and technological application. Here, using synchrotron radiation X-ray absorption spectroscopy combined with first-principles calculations, we unveil the atomic structure evolutions of W dopant and its role in tailoring the TC of VO2 MIT. We find that the local structure around W atom is intrinsically symmetric with a tetragonal-like structure, exhibiting a concentration-dependent evolution involving the initial distortion, further repulsion, and final stabilization due to the strong interaction between doped W atoms and VO2 lattices across the MIT. These results directly give the experimental evidence that the symmetric W core drives the detwisting of the nearby asymmetric monoclinic VO2 lattice to form rutile-like VO2 nuclei, and the propagations of these W-encampassed nuclei through the matrix lower the thermal energy barrier for phase transition. PMID:22737402

A unified picture of the crystal structures of metals

NASA Astrophysics Data System (ADS)

Söderlind, Per; Eriksson, Olle; Johansson, Börje; Wills, J. M.; Boring, A. M.

1995-04-01

THE crystal structures of the light actinides have intrigued physicists and chemists for several decades1. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic and hexagonal close packing. In contrast, the structures of the light actinides are very loosely packed and of low symmetry-tetragonal, orthorhombic and monoclinic. To understand these differences, we have performed total-energy calculations, as a function of volume, for both high-and low-symmetry structures of a simple metal (aluminium), a non-magnetic transition metal (niobium), a ferromagnetic transition metal (iron) and a light actinide (uranium). We find that the crystal structure of all of these metals is determined by the balance between electrostatic (Madelung) interactions, which favour high symmetry, and a Peierls distortion of the crystal lattice, which favours low symmetry. We show that simple metals and transition metals can adopt low-symmetry structures on expansion of the lattice; and we predict that, conversely, the light actinides will undergo transitions to structures of higher symmetry on compression.

Synthesis and molecular structure of [Cu(NH3)4][Ni(CN)4]: A missing piece in the [Cu(NH3)n][Ni(CN)4] story

NASA Astrophysics Data System (ADS)

Solanki, Dina; Hogarth, Graeme

2015-11-01

Reaction of CuCl2·2H2O and K2[Ni(CN)4]·2H2O in aqueous ammonia gave blue rod-like crystals of [Cu(NH3)4][Ni(CN)4]. An X-ray crystallographic reveals that square-planar anions and cations are weakly associated through coordination of a cis pair of cyanide ligands to copper, with one short and one long contact and thus the copper centre is best described as a square-based pyramid. Crystals lose ammonia readily upon removal from the solvent and this has been probed by TGA and DSC measurements. For comparison we have also re-determined the structure of the related ethylenediamine (en) complex [Cu(en)2][Ni(CN)4] at 150 K. This consists of a 1D chain in which a trans pair of cyanide ligands bind to copper such that the latter has an overall tetragonally distorted octahedral coordination geometry.

Perpendicular magnetic tunnel junction with a strained Mn-based nanolayer

PubMed Central

Suzuki, K. Z.; Ranjbar, R.; Okabayashi, J.; Miura, Y.; Sugihara, A.; Tsuchiura, H.; Mizukami, S.

2016-01-01

A magnetic tunnel junction with a perpendicular magnetic easy-axis (p-MTJ) is a key device for spintronic non-volatile magnetoresistive random access memory (MRAM). Co-Fe-B alloy-based p-MTJs are being developed, although they have a large magnetisation and medium perpendicular magnetic anisotropy (PMA), which make it difficult to apply them to a future dense MRAM. Here, we demonstrate a p-MTJ with an epitaxially strained MnGa nanolayer grown on a unique CoGa buffer material, which exhibits a large PMA of more than 5 Merg/cm3 and magnetisation below 500 emu/cm3; these properties are sufficient for application to advanced MRAM. Although the experimental tunnel magnetoresistance (TMR) ratio is still low, first principles calculations confirm that the strain-induced crystal lattice distortion modifies the band dispersion along the tetragonal c-axis into the fully spin-polarised state; thus, a huge TMR effect can be generated in this p-MTJ. PMID:27457186

Lone pair effect, structural distortions, and potential for superconductivity in Tl perovskites.

PubMed

Schoop, Leslie M; Müchler, Lukas; Felser, Claudia; Cava, R J

2013-05-06

Drawing the analogy to BaBiO3, we investigate via ab initio electronic structure calculations potential new superconductors of the type ATlX3 with A = Rb and Cs and X = F, Cl, and Br, with a particular emphasis on RbTlCl3. On the basis of chemical reasoning, supported by the calculations, we show that Tl-based perovskites have structural and charge instabilities driven by the lone pair effect, similar to the case of BaBiO3, effectively becoming A2Tl(+)Tl(3+)X6. We find that upon hole doping of RbTlCl3, structures without Tl(+) and Tl(3+) charge disproportionation become more stable, although the ideal cubic perovskite, often viewed as the best host for superconductivity, should not be the most stable phase in the system. The known superconductor (Sr,K)BiO3 and hole doped RbTlCl3, predicted to be most stable in the same tetragonal structure, display highly analogous calculated electronic band structures.

Upconversion luminescence of CsScF4 crystals doped with erbium and ytterbium

NASA Astrophysics Data System (ADS)

Ikonnikov, D. A.; Voronov, V. N.; Molokeev, M. S.; Aleksandrovsky, A. S.

2016-10-01

Tetragonal CsScF4 crystals doped with (5 at.%) Er and Er/Yb (0.5 at.%/5 at.%) are grown and their crystal structure is determined to belong to Pmmn space group. Er and Yb ions are shown to occupy distorted octahedral Sc sites with the center of inversion. Bright visible upconversion luminescence was observed under 970-980 nm pumping with red (4F9/2), yellow (4S3/2) and green (2H11/2) bands of comparable intensity. UCL tuning curves maximize at 972 nm (CSF:Er) and at 969.7 nm (CSF:Er,Yb) pumping wavelengths. Different ratios between yellow-green and red luminescence intensities in CSF:Er and CSF:Er, Yb are explained by contribution of cross-relaxation in CSF:Er UCL. UC in CSF:Er is a three stage process while UC in CSF:Er, Yb is a two stage process. The peculiarities of power dependences are explained by the power-dependent repopulation between starting levels of UC.

Structural transition and amorphization in compressed α - Sb 2 O 3

DOE PAGES

Zhao, Zhao; Zeng, Qiaoshi; Zhang, Haijun; ...

2015-05-27

Sb₂O₃-based materials are of broad interest in materials science and industry. High-pressure study using diamond anvil cells shows promise in obtaining new crystal and electronic structures different from their pristine states. Here, we conducted in situ angle dispersive synchrotron x-ray-diffraction and Raman spectroscopy experiments on α-Sb₂O₃ up to 50 GPa with neon as the pressure transmitting medium. A first-order structural transition was observed in between 15 and 20 GPa, where the cubic phase I gradually transformed into a layered tetragonal phase II through structural distortion and symmetry breaking. To explain the dramatic changes in sample color and transparency, we performedmore » first-principles calculations to track the evolution of its density of states and electronic structure under pressure. At higher pressure, a sluggish amorphization was observed. Our results highlight the structural connections among the sesquioxides, where the lone electron pair plays an important role in determining the local structures.« less

Optimization of L1{sub 0} FePt/Fe{sub 45}Co{sub 55} thin films for rare earth free permanent magnet applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giannopoulos, G., E-mail: g.giannopoulos@inn.demokritos.gr; Psycharis, V.; Niarchos, D.

The magnetic properties of magnetron sputtered bilayers consisting of Fe{sub 45}Co{sub 55} ultrathin layers on top of L1{sub 0} FePt films epitaxially grown on MgO substrates are studied in view of their possible application as rare earth free permanent magnets. It is found that FePt layers induce a tetragonal distortion to the Fe-Co layers which leads to increased anisotropy. This allows to take advantage of the Fe-Co high magnetic moment with less significant loss of the coercivity compared to a typical hard/soft exchange spring system. A maximum energy product approaching 50 MGOe is obtained for a FePt(7 ML)/FeCo/(5 ML) sample.more » The results are in accordance with first-principles computational methods, which predict that even higher energy products are possible for micromagnetically optimized microstructures.« less

Preparation and crystal structure of U3Fe2C5: An original uranium-iron carbide

NASA Astrophysics Data System (ADS)

Henriques, M. S.; Paixão, J. A.; Henriques, M. S. C.; Gonçalves, A. P.

2015-09-01

The U3Fe2C5 compound was prepared from the elements by arc-melting, followed by an heat-treatment in an induction furnace, at 1250 °C for 1 h and 1300 °C for 2 h. The crystal structure of this phase was determined by direct methods from single crystal X-ray diffraction data. U3Fe2C5 crystallizes in an original tetragonal crystal structure, with space group I4/mmm, a = 3.4980(3) Å and c = 19.8380(15) Å as lattice constants and two formula units per cell. This new type structure is characterized by the simultaneous presence of isolated and pairs of carbon atoms, the interatomic distances in the pairs being similar to a typical carbon-carbon double bond length found in a molecule. U3Fe2C5 is closely related to UC and UFeC2, and can be seen as build from two (distorted) UFeC2 unit cells and a UC layer.

Structural and magnetic properties of morphotropic phase boundary involved Tb 1-xGd xFe 2 compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murtaza, Adil; Yang, Sen; Zhou, Chao

2016-09-01

In the present paper, structural, magnetic and magnetostrictive properties of Tb 1-xGd xFe 2 (0 <= x <= 1.0) were studied. Synchrotron x-ray diffraction (XRD) results show the non-cubic symmetry of Tb 1-xGd xFe 2 at room temperature and composition-induced crystallographic phase transition from rhombohedral phase to tetragonal phase. The Gd concentration dependent lattice parameters, lattice distortion and change of easy magnetic direction were detected by synchrotron XRD. With the Gd concentration increases, Curie temperature Tc increases while room temperature magnetization and magnetostriction coefficient lambda(111) and the anisotropy of TbFe 2 decrease. The decrease in spontaneous magnetostriction coefficient lambda(111) withmore » increasing Gd substitution can be understood on the basis of the single-ion model; the corresponding decrease of magnetostriction for Tb 1-xGd xFe 2, and the large magnetostriction value occurs on the Tb-rich side, are ascribed to decrease of lambda(111)« less

Formation of collapsed tetragonal phase in EuCo₂As₂ under high pressure.

PubMed

Bishop, Matthew; Uhoya, Walter; Tsoi, Georgiy; Vohra, Yogesh K; Sefat, Athena S; Sales, Brian C

2010-10-27

The structural properties of EuCo₂As₂ have been studied up to 35 GPa, through the use of x-ray diffraction in a diamond anvil cell at a synchrotron source. At ambient conditions, EuCo₂As₂ ) (I4/mmm) has a tetragonal lattice structure with a bulk modulus of 48 ± 4 GPa. With the application of pressure, the a axis exhibits negative compressibility with a concurrent sharp decrease in c-axis length. The anomalous compressibility of the a axis continues until 4.7 GPa, at which point the structure undergoes a second-order phase transition to a collapsed tetragonal (CT) state with a bulk modulus of 111 ± 2 GPa. We found a strong correlation between the ambient pressure volume of 122 parents of superconductors and the corresponding tetragonal to collapsed tetragonal phase transition pressures.

Structural stability, electronic structure and mechanical properties of alkali gallium hydrides AGaH{sub 4} (A = Li, Na)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Santhosh, M.; Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com; Manikandan, M.

2016-05-06

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of alkali gallium hydrides AGaH{sub 4} (A = Li, Na) for three different crystal structures, namely tetragonal (P42{sub 1}c), tetragonal (P4{sub 2}/nmc) and monoclinic (P2{sub 1}/c). Among the considered structures, tetragonal (P42{sub 1}c) phase is found to be the most stable phase for these hydrides at normal pressure. A pressure induced structural phase transition from tetragonal (P42{sub 1}c) to tetragonal (P4{sub 2}/nmc) is observed. The electronic structure reveals that these hydrides are insulators. The calculated elastic constants indicate that these ternary imides are mechanically stablemore » at normal pressure.« less

Crystallization of Chicken Egg White Lysozyme from Sulfate Salts

NASA Technical Reports Server (NTRS)

Forsythe, Elizabeth; Pusey, Marc

1998-01-01

It has been "known" that chicken egg white lysozyme does not crystallize from sulfate, particularly ammonium sulfate, salts, but instead gives amorphous precipitates. This has been the basis of several studies using lysozyme comparing macromolecule crystal nucleation and amorphous precipitation. Recently Ries-Kautt et al (Acta Cryst D50, (1994) 366) have shown that purified isoionic CEWL could be crystallized from low concentrations of sulfate at basic pH, and we subsequently showed that in fact CEWL could be purified in both the tetragonal and orthorhombic forms using ammonium sulfate over the pH range 4.0 to 7.8 (Acta Cryst D53, (1997) 795). We have now extended these observations to include a range of common sulfate salts, specifically sodium, potassium, rubidium, magnesium, and manganese sulfates. In all cases but the manganese sulfates both the familiar tetragonal and orthorhombic forms were obtained, with unit cell dimensions close to those known for the "classic" sodium chloride crystallized forms. Manganese sulfate has only yielded orthorhombic crystals to date. All crystallizations were carried out using low (typically less than or equal to 6 M) salt and high (greater than approximately 90 mg/ml) protein concentrations. As with ammonium sulfate, the tetragonal - orthorhombic phase shift appears to be a function of both the temperature and the protein concentration, with higher temperatures and concentrations favoring the orthorhombic and lower the tetragonal form. The phase change range is somewhat reduced for the sulfate salts, depending upon conditions being typically between approximately 15 - 20 C. Both the magnesium and manganese sulfates gave crystals at salt concentrations over 0.6 M as well, with magnesium sulfate giving a very slowly nucleating and growing hexagonal form. A triclinic crystal form, characterized by aggressively small crystals (typically 0.1 mm in size) has been occasionally obtained from ammonium sulfate. Finally, preliminary spot solubility determinations have suggested that in some cases the solubility increases with increasing salt concentrations.

Momentum-resolved hidden-order gap reveals symmetry breaking and origin of entropy loss in URu2Si2

NASA Astrophysics Data System (ADS)

Bareille, C.; Boariu, F. L.; Schwab, H.; Lejay, P.; Reinert, F.; Santander-Syro, A. F.

2014-07-01

Spontaneous symmetry breaking in physical systems leads to salient phenomena at all scales, from the Higgs mechanism and the emergence of the mass of the elementary particles, to superconductivity and magnetism in solids. The hidden-order state arising below 17.5 K in URu2Si2 is a puzzling example of one of such phase transitions: its associated broken symmetry and gap structure have remained longstanding riddles. Here we directly image how, across the hidden-order transition, the electronic structure of URu2Si2 abruptly reconstructs. We observe an energy gap of 7 meV opening over 70% of a large diamond-like heavy-fermion Fermi surface, resulting in the formation of four small Fermi petals, and a change in the electronic periodicity from body-centred tetragonal to simple tetragonal. Our results explain the large entropy loss in the hidden-order phase, and the similarity between this phase and the high-pressure antiferromagnetic phase found in quantum-oscillation experiments.

Structural analysis and ferroelectric properties of Fe doped BaTiO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mishra, Ashutosh, E-mail: a.mansuri14@gmail.com, E-mail: amishra1960@yahoo.co.in; Mansuri, Amantulla, E-mail: a.mansuri14@gmail.com, E-mail: amishra1960@yahoo.co.in; Dwivedi, J. P.

2016-05-23

The polycrystalline samples of Fe doped BaTiO{sub 3} (BTO) with compositional formula BaTi{sub 1-x}Fe{sub x}O{sub 3} (x = 0, 0.03, 0.04 and 0.05) were prepared by solid-state reaction route. The influence of the Fe content on the structural, vibrational and electric properties of BaTiO{sub 3} was investigated using X-ray powder diffraction (XRD), Raman spectroscopy and Polarization techniques. XRD analysis indicates the formation of single-phase tetragonal structure for all the prepared samples. Tetragonal cubic structure with space group P4mm of all samples is further approved by Rietveld refinement. Room temperature Raman spectra of pure BaTiO{sub 3} show four active modes ofmore » vibration whose intensity decreases with increasing Fe doping. Small shift in Raman modes and increment in the line width has been observed with the doping ions. The hysteresis loop is very well performed with regular sharp characteristic of ferroelectric materials.« less

Minimizing distortion and internal forces in truss structures by simulated annealing

NASA Technical Reports Server (NTRS)

Kincaid, Rex K.; Padula, Sharon L.

1990-01-01

Inaccuracies in the length of members and the diameters of joints of large space structures may produce unacceptable levels of surface distortion and internal forces. Here, two discrete optimization problems are formulated, one to minimize surface distortion (DSQRMS) and the other to minimize internal forces (FSQRMS). Both of these problems are based on the influence matrices generated by a small-deformation linear analysis. Good solutions are obtained for DSQRMS and FSQRMS through the use of a simulated annealing heuristic.

Phase field modeling of tetragonal to monoclinic phase transformation in zirconia

NASA Astrophysics Data System (ADS)

Mamivand, Mahmood

Zirconia based ceramics are strong, hard, inert, and smooth, with low thermal conductivity and good biocompatibility. Such properties made zirconia ceramics an ideal material for different applications form thermal barrier coatings (TBCs) to biomedicine applications like femoral implants and dental bridges. However, this unusual versatility of excellent properties would be mediated by the metastable tetragonal (or cubic) transformation to the stable monoclinic phase after a certain exposure at service temperatures. This transformation from tetragonal to monoclinic, known as LTD (low temperature degradation) in biomedical application, proceeds by propagation of martensite, which corresponds to transformation twinning. As such, tetragonal to monoclinic transformation is highly sensitive to mechanical and chemomechanical stresses. It is known in fact that this transformation is the source of the fracture toughening in stabilized zirconia as it occurs at the stress concentration regions ahead of the crack tip. This dissertation is an attempt to provide a kinetic-based model for tetragonal to monoclinic transformation in zirconia. We used the phase field technique to capture the temporal and spatial evolution of monoclinic phase. In addition to morphological patterns, we were able to calculate the developed internal stresses during tetragonal to monoclinic transformation. The model was started form the two dimensional single crystal then was expanded to the two dimensional polycrystalline and finally to the three dimensional single crystal. The model is able to predict the most physical properties associated with tetragonal to monoclinic transformation in zirconia including: morphological patterns, transformation toughening, shape memory effect, pseudoelasticity, surface uplift, and variants impingement. The model was benched marked with several experimental works. The good agreements between simulation results and experimental data, make the model a reliable tool for predicting tetragonal to monoclinic transformation in the cases we lack experimental observations.

Diffusion of vaporous guests into a seemingly non-porous organic crystal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herbert, Simon A.; Janiak, Agnieszka; Thallapally, Praveen K.

2014-10-07

In this research, the tetragonal apohost phase of p-tert-butyltetramethoxythiacalix[4]arene absorbs hydrochloric acid and iodine. These guest molecules occupy different sites in the solid-state structure -- either within the small intrinsic voids of the macrocycle or within the interstitial spaces between the host molecules. This study illustrates the dynamic deformation of the host, providing strong mechanistic insight into the diffusion of guests into this seemingly non-porous material.

Pressure-induced half-collapsed-tetragonal phase in CaKFe 4 As 4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaluarachchi, Udhara S.; Taufour, Valentin; Sapkota, Aashish

Here, we report the temperature-pressure phase diagram of CaKFe 4As 4 established using high-pressure electrical resistivity, magnetization, and high-energy x-ray diffraction measurements up to 6 GPa. With increasing pressure, both resistivity and magnetization data show that the bulk superconducting transition of CaKFe 4As 4 is suppressed and then disappears at p ≳ 4 GPa. High-pressure x-ray data clearly indicate a phase transition to a collapsed tetragonal phase in CaKFe 4As 4 under pressure that coincides with the abrupt loss of bulk superconductivity near 4 GPa. The x-ray data, combined with resistivity data, indicate that the collapsed tetragonal transition line ismore » essentially independent of pressure, occurring at 4.0(5) GPa for temperatures below 150 K. Density functional theory calculations also find a sudden transition to a collapsed tetragonal state near 4 GPa, as As-As bonding develops across the Ca layer. Bonding across the K layer only occurs for p ≥ 12 GPa. These findings demonstrate a different type of collapsed tetragonal phase in CaKFe 4As 4 as compared to CaFe 2As 2: a half-collapsed tetragonal phase.« less

Pressure-induced half-collapsed-tetragonal phase in CaKFe 4 As 4

DOE PAGES

Kaluarachchi, Udhara S.; Taufour, Valentin; Sapkota, Aashish; ...

2017-10-02

Here, we report the temperature-pressure phase diagram of CaKFe 4As 4 established using high-pressure electrical resistivity, magnetization, and high-energy x-ray diffraction measurements up to 6 GPa. With increasing pressure, both resistivity and magnetization data show that the bulk superconducting transition of CaKFe 4As 4 is suppressed and then disappears at p ≳ 4 GPa. High-pressure x-ray data clearly indicate a phase transition to a collapsed tetragonal phase in CaKFe 4As 4 under pressure that coincides with the abrupt loss of bulk superconductivity near 4 GPa. The x-ray data, combined with resistivity data, indicate that the collapsed tetragonal transition line ismore » essentially independent of pressure, occurring at 4.0(5) GPa for temperatures below 150 K. Density functional theory calculations also find a sudden transition to a collapsed tetragonal state near 4 GPa, as As-As bonding develops across the Ca layer. Bonding across the K layer only occurs for p ≥ 12 GPa. These findings demonstrate a different type of collapsed tetragonal phase in CaKFe 4As 4 as compared to CaFe 2As 2: a half-collapsed tetragonal phase.« less

Pressure-induced half-collapsed-tetragonal phase in CaKFe4As4

NASA Astrophysics Data System (ADS)

Kaluarachchi, Udhara S.; Taufour, Valentin; Sapkota, Aashish; Borisov, Vladislav; Kong, Tai; Meier, William R.; Kothapalli, Karunakar; Ueland, Benjamin G.; Kreyssig, Andreas; Valentí, Roser; McQueeney, Robert J.; Goldman, Alan I.; Bud'ko, Sergey L.; Canfield, Paul C.

2017-10-01

We report the temperature-pressure phase diagram of CaKFe4As4 established using high-pressure electrical resistivity, magnetization, and high-energy x-ray diffraction measurements up to 6 GPa. With increasing pressure, both resistivity and magnetization data show that the bulk superconducting transition of CaKFe4As4 is suppressed and then disappears at p ≳4 GPa. High-pressure x-ray data clearly indicate a phase transition to a collapsed tetragonal phase in CaKFe4As4 under pressure that coincides with the abrupt loss of bulk superconductivity near 4 GPa. The x-ray data, combined with resistivity data, indicate that the collapsed tetragonal transition line is essentially independent of pressure, occurring at 4.0(5) GPa for temperatures below 150 K. Density functional theory calculations also find a sudden transition to a collapsed tetragonal state near 4 GPa, as As-As bonding develops across the Ca layer. Bonding across the K layer only occurs for p ≥12 GPa. These findings demonstrate a different type of collapsed tetragonal phase in CaKFe4As4 as compared to CaFe2As2 : a half-collapsed tetragonal phase.

Shock front distortion and Richtmyer-Meshkov-type growth caused by a small preshock nonuniformity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Velikovich, A. L.; Wouchuk, J. G.; Huete Ruiz de Lira, C.

The response of a shock front to small preshock nonuniformities of density, pressure, and velocity is studied theoretically and numerically. These preshock nonuniformities emulate imperfections of a laser target, due either to its manufacturing, like joints or feeding tubes, or to preshock perturbation seeding/growth, as well as density fluctuations in foam targets, ''thermal layers'' near heated surfaces, etc. Similarly to the shock-wave interaction with a small nonuniformity localized at a material interface, which triggers a classical Richtmyer-Meshkov (RM) instability, interaction of a shock wave with periodic or localized preshock perturbations distributed in the volume distorts the shape of the shockmore » front and can cause a RM-type instability growth. Explicit asymptotic formulas describing distortion of the shock front and the rate of RM-type growth are presented. These formulas are favorably compared both to the exact solutions of the corresponding initial-boundary-value problem and to numerical simulations. It is demonstrated that a small density modulation localized sufficiently close to a flat target surface produces the same perturbation growth as an 'equivalent' ripple on the surface of a uniform target, characterized by the same initial areal mass modulation amplitude.« less

Correction of MRI-induced geometric distortions in whole-body small animal PET-MRI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frohwein, Lynn J., E-mail: frohwein@uni-muenster.de; Schäfers, Klaus P.; Hoerr, Verena

Purpose: The fusion of positron emission tomography (PET) and magnetic resonance imaging (MRI) data can be a challenging task in whole-body PET-MRI. The quality of the registration between these two modalities in large field-of-views (FOV) is often degraded by geometric distortions of the MRI data. The distortions at the edges of large FOVs mainly originate from MRI gradient nonlinearities. This work describes a method to measure and correct for these kind of geometric distortions in small animal MRI scanners to improve the registration accuracy of PET and MRI data. Methods: The authors have developed a geometric phantom which allows themore » measurement of geometric distortions in all spatial axes via control points. These control points are detected semiautomatically in both PET and MRI data with a subpixel accuracy. The spatial transformation between PET and MRI data is determined with these control points via 3D thin-plate splines (3D TPS). The transformation derived from the 3D TPS is finally applied to real MRI mouse data, which were acquired with the same scan parameters used in the phantom data acquisitions. Additionally, the influence of the phantom material on the homogeneity of the magnetic field is determined via field mapping. Results: The spatial shift according to the magnetic field homogeneity caused by the phantom material was determined to a mean of 0.1 mm. The results of the correction show that distortion with a maximum error of 4 mm could be reduced to less than 1 mm with the proposed correction method. Furthermore, the control point-based registration of PET and MRI data showed improved congruence after correction. Conclusions: The developed phantom has been shown to have no considerable negative effect on the homogeneity of the magnetic field. The proposed method yields an appropriate correction of the measured MRI distortion and is able to improve the PET and MRI registration. Furthermore, the method is applicable to whole-body small animal imaging routines including different standard MRI sequences.« less

Attacks, applications, and evaluation of known watermarking algorithms with Checkmark

NASA Astrophysics Data System (ADS)

Meerwald, Peter; Pereira, Shelby

2002-04-01

The Checkmark benchmarking tool was introduced to provide a framework for application-oriented evaluation of watermarking schemes. In this article we introduce new attacks and applications into the existing Checkmark framework. In addition to describing new attacks and applications, we also compare the performance of some well-known watermarking algorithms (proposed by Bruyndonckx,Cox, Fridrich, Dugad, Kim, Wang, Xia, Xie, Zhu and Pereira) with respect to the Checkmark benchmark. In particular, we consider the non-geometric application which contains tests that do not change the geometry of image. This attack constraint is artificial, but yet important for research purposes since a number of algorithms may be interesting, but would score poorly with respect to specific applications simply because geometric compensation has not been incorporated. We note, however, that with the help of image registration, even research algorithms that do not have counter-measures against geometric distortion -- such as a template or reference watermark -- can be evaluated. In the first version of the Checkmark benchmarking program, application-oriented evaluation was introduced, along with many new attacks not already considered in the literature. A second goal of this paper is to introduce new attacks and new applications into the Checkmark framework. In particular, we introduce the following new applications: video frame watermarking, medical imaging and watermarking of logos. Video frame watermarking includes low compression attacks and distortions which warp the edges of the video as well as general projective transformations which may result from someone filming the screen at a cinema. With respect to medical imaging, only small distortions are considered and furthermore it is essential that no distortions are present at embedding. Finally for logos, we consider images of small sizes and particularly compression, scaling, aspect ratio and other small distortions. The challenge of watermarking logos is essentially that of watermarking a small and typically simple image. With respect to new attacks, we consider: subsampling followed by interpolation, dithering and thresholding which both yield a binary image.

Suppression of electron correlations in the collapsed tetragonal phase of CaFe2As2 under ambient pressure demonstrated by As75 NMR/NQR measurements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Furukawa, Yuji; Roy, Beas; Ran, Sheng

2014-03-20

The static and the dynamic spin correlations in the low-temperature collapsed tetragonal and the high-temperature tetragonal phase in CaFe2As2 have been investigated by As75 nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) measurements. Through the temperature (T) dependence of the nuclear spin lattice relaxation rates (1/T1) and the Knight shifts, although stripe-type antiferromagnetic (AFM) spin correlations are realized in the high-temperature tetragonal phase, no trace of the AFM spin correlations can be found in the nonsuperconducting, low-temperature, collapsed tetragonal (cT) phase. Given that there is no magnetic broadening in As75 NMR spectra, together with the T-independent behavior of magneticmore » susceptibility χ and the T dependence of 1/T1Tχ, we conclude that Fe spin correlations are completely quenched statically and dynamically in the nonsuperconducting cT phase in CaFe2As2.« less

Structural characterization of titania by X-ray diffraction, photoacoustic, Raman spectroscopy and electron paramagnetic resonance spectroscopy.

PubMed

Kadam, R M; Rajeswari, B; Sengupta, Arijit; Achary, S N; Kshirsagar, R J; Natarajan, V

2015-02-25

A titania mineral (obtained from East coast, Orissa, India) was investigated by X-ray diffraction (XRD), photoacoustic spectroscopy (PAS), Raman and Electron Paramagnetic Resonance (EPR) studies. XRD studies indicated the presence of rutile (91%) and anatase (9%) phases in the mineral. Raman investigation supported this information. Both rutile and anatase phases have tetragonal structure (rutile: space group P4(2)/mnm, a=4.5946(1) Å, c=2.9597(1) Å, V=62.48(1) (Å)(3), Z=2; anatase: space group I4(1)/amd, 3.7848(2) Å, 9.5098(11) Å, V=136.22(2) (Å)(3), Z=4). The deconvoluted PAS spectrum showed nine peaks around 335, 370, 415,485, 555, 605, 659, 690,730 and 785 nm and according to the ligand field theory, these peaks were attributed to the presence of V(4+), Cr(3+), Mn(4+) and Fe(3+) species. EPR studies revealed the presence of transition metal ions V(4+)(d(1)), Cr(3+)(d(3)), Mn(4+)(d(3)) and Fe(3+)(d(5)) at Ti(4+) sites. The EPR spectra are characterized by very large crystal filed splitting (D term) and orthorhombic distortion term (E term) for multiple electron system (s>1) suggesting that the transition metal ions substitute the Ti(4+) in the lattice which is situated in distorted octahedral coordination of oxygen. The possible reasons for observation of unusually large D and E term in the EPR spectra of transition metal ions (S=3/2 and 5/2) are discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

Local distortion and EPR parameters of copper(II) in borate glasses

NASA Astrophysics Data System (ADS)

Kuang, Min-Quan; Wang, Li-Dan; Duan, Shu-Kai

2017-12-01

The EPR parameters (g and A tensors) of the paramagnetic Cu2+ sites in CaB4O7, LiCaBO3, Li2B4O7, KLiB4O7 glasses are well explained by utilizing the fourth-order perturbation formulas for 3 d9 ions in the tetragonally elongated octahedral [CuO6]10- clusters. The magnitude of the local distortion for the [CuO6]10- clusters suffering the Jahn-Teller effect is denoted by the relative elongation ratio ρ which is proportional to the ratio Δg///Δg⊥ (Δg//= g//-gs and Δg⊥ = g⊥-gs). The g isotropies giso (=(g//+2g⊥)/3) undergo an linear increase with the decline of the covalecny of the glass systems (i.e., the augment of the orbital reduction factor k). The signs of the hyperfine structure constants are determined by computing the quantitative contributions arising from the isotropic and anisotropic copper 3d-3s (4s) orbital admixtures indicated by the core polarization constant κ and the reduction factor H, respectively. The above correlations are proved to be available for analogous borate glasses doping with copper ions, e.g., MRbB4O7 (M = Li, Na and K), 90M2B4O7·9PbO·CuO (M = Li, Na and K), 10MO·30ZnO·60B2O3 (M = Mg, Ca and Sr) and xLi2O·(30-x)Na2O·69.5B2O3 (5 ≤ x ≤ 25 mol%), and all the results are discussed.

Political economy of the energy-groundwater nexus in India: exploring issues and assessing policy options

NASA Astrophysics Data System (ADS)

Shah, Tushaar; Giordano, Mark; Mukherji, Aditi

2012-08-01

Indian agriculture is trapped in a complex nexus of groundwater depletion and energy subsidies. This nexus is the product of past public policy choices that initially offered opportunities to India's small-holder-based irrigation economy but has now generated in its wake myriad economic, social, and environmental distortions. Conventional `getting-the-price-right' solutions to reduce these distortions have consistently been undermined by the invidious political economy that the nexus has created. The historical evolution of the nexus is outlined, the nature and scale of the distortions it has created are explored, and alternative approaches which Indian policy makers can use to limit, if not eliminate, the damaging impacts of the distortions, are analysed.

Feature-based pairwise retinal image registration by radial distortion correction

NASA Astrophysics Data System (ADS)

Lee, Sangyeol; Abràmoff, Michael D.; Reinhardt, Joseph M.

2007-03-01

Fundus camera imaging is widely used to document disorders such as diabetic retinopathy and macular degeneration. Multiple retinal images can be combined together through a procedure known as mosaicing to form an image with a larger field of view. Mosaicing typically requires multiple pairwise registrations of partially overlapped images. We describe a new method for pairwise retinal image registration. The proposed method is unique in that the radial distortion due to image acquisition is corrected prior to the geometric transformation. Vessel lines are detected using the Hessian operator and are used as input features to the registration. Since the overlapping region is typically small in a retinal image pair, only a few correspondences are available, thus limiting the applicable model to an afine transform at best. To recover the distortion due to curved-surface of retina and lens optics, a combined approach of an afine model with a radial distortion correction is proposed. The parameters of the image acquisition and radial distortion models are estimated during an optimization step that uses Powell's method driven by the vessel line distance. Experimental results using 20 pairs of green channel images acquired from three subjects with a fundus camera confirmed that the afine model with distortion correction could register retinal image pairs to within 1.88+/-0.35 pixels accuracy (mean +/- standard deviation) assessed by vessel line error, which is 17% better than the afine-only approach. Because the proposed method needs only two correspondences, it can be applied to obtain good registration accuracy even in the case of small overlap between retinal image pairs.

Feeling of control of an action after supra and subliminal haptic distortions.

PubMed

Weibel, Sébastien; Poncelet, Patrick Eric; Delevoye-Turrell, Yvonne; Capobianco, Antonio; Dufour, André; Brochard, Renaud; Ott, Laurent; Giersch, Anne

2015-09-01

Here we question the mechanisms underlying the emergence of the feeling of control that can be modulated even when the feeling of being the author of one's own action is intact. With a haptic robot, participants made series of vertical pointing actions on a virtual surface, which was sometimes postponed by a small temporal delay (15 or 65 ms). Subjects then evaluated their subjective feeling of control. Results showed that after temporal distortions, the hand-trajectories were adapted effectively but that the feeling of control decreased significantly. This was observed even in the case of subliminal distortions for which subjects did not consciously detect the presence of a distortion. Our findings suggest that both supraliminal and subliminal temporal distortions that occur within a healthy perceptual-motor system impact the conscious experience of the feeling of control of self-initiated motor actions. Copyright © 2015 Elsevier Inc. All rights reserved.

Effect of off-center ion substitution in morphotropic lead zirconate titanate composition

NASA Astrophysics Data System (ADS)

Bhattarai, Mohan K.; Pavunny, Shojan P.; Instan, Alvaro A.; Scott, James F.; Katiyar, Ram S.

2017-05-01

A detailed study of the effect of off-center donor ion (Sc3+) substitution on structural, microstructural, optical, dielectric, electrical, and ferroelectric properties of morphotropic composition of lead zirconate titanate electroceramics with the stoichiometric formula Pb0.85Sc0.10Zr0.53Ti0.47O3 (PSZT) and synthesized using a high energy solid-state reaction technique was carried out. Powder x-ray diffractometry was used to identify the stabilized tetragonal phase (space group P 4 m m ) with considerably reduced tetragonal strain, c /a = 1.005. An analysis of the thermal dependence of the Raman results indicated a smooth displacive (ferroelectric-paraelectric) phase transition as revealed by the observed disappearance of the soft modes A1 (1TO) and A1 (2TO) above 460 K. The dielectric response of Pt/PSZT/Pt metal-ferroelectric-metal capacitors was probed over a wide range of thermal excursions (85-600 K) and ac signal frequencies (102-106 Hz). Thermally activated dynamic and static conduction processes indicate hopping conduction mechanism ( Ea c t ≤ 0.015 eV) and the formation of small polarons caused by the electron and/or hole-lattice (phonon) interaction ( Ea c t ≥ 0.1 eV) at low (100-300 K) and high temperatures (300-600 K), respectively. The reduction in remnant polarization obtained is in good agreement with the largely reduced tetragonal strain observed in this sample, ( Pr ∝ √{c /a -1 } ). DC conduction is dominated by Poole-Frenkel mechanism that assumes a Coulombic attraction between detrapped electrons and positively charged stationary defect species in the polycrystalline matrix.

Crystallization and preliminary X-ray diffraction analysis of the small laccase from Streptomyces coelicolor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Skálová, Tereza, E-mail: skalova@imc.cas.cz; Dohnálek, Jan; Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnicka 10, 162 53 Praha 6

2007-12-01

The expression, purification and crystallization of the small laccase from S. coelicolor are reported. Diffraction data were collected to 3 Å resolution. The small bacterial laccase from the actinobacterium Streptomyces coelicolor which lacks the second of the three domains of the laccases structurally characterized to date was crystallized. This multi-copper phenol oxidase crystallizes in a primitive tetragonal lattice, with unit-cell parameters a = b = 179.8, c = 175.3 Å. The crystals belong to either space group P4{sub 1}2{sub 1}2 or P4{sub 3}2{sub 1}2. The self-rotation function shows the presence of a noncrystallographic threefold axis in the structure. Phases willmore » be determined from the anomalous signal of the natively present copper ions.« less

Crystallization of Chicken Egg White Lysozyme from Assorted Sulfate Salts

NASA Technical Reports Server (NTRS)

Forsythe, Elizabeth L.; Snell, Edward H.; Malone, Christine C.; Pusey, Marc L.

1998-01-01

Chicken egg white lysozyme has been found to crystallize from ammonium, sodium, potassium, rubidium, magnesium, and manganese sulfates at acidic and basic pH, with protein concentrations from 60 to 190 mg/ml. Four different crystal morphologies have been obtained, depending upon the temperature, protein concentration, and precipitating salt employed, Crystals grown at 15 C were generally tetragonal, with space group P43212. Crystallization at 20 C typically resulted in the formation of orthorhombic crystals, space group P21212 1. The tetragonal much less than orthorhombic morphology transition appeared to be a function of both the temperature and protein concentration, occurring between 15 and 20 C and between 100 and 125 mg/ml protein concentration. Crystallization from 0.8 -1.2M magnesium sulfate at pH 7.6 - 8.0 gave a hexagonal (trigonal) crystal form, space group P3121, which diffracted to 2.8 A. Ammonium sulfate was also found to result in a monoclinic form, space group C2. Small twinned monoclinic crystals of approx. 0.2 mm on edge were grown by dialysis followed by seeded sitting drop crystallization.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Chen; Pinkerton, Frederick E.; Herbst, Jan F.

New magnetic materials containing cerium, iron, and small additions of a third element are disclosed. These materials comprise compounds Ce(Fe.sub.12-xM.sub.x) where x=1-4, having the ThMn.sub.12 tetragonal crystal structure (space group I4/mmm, #139). Compounds with M=B, Al, Si, P, S, Sc, Co, Ni, Zn, Ga, Ge, Zr, Nb, Hf, Ta, and W are identified theoretically, and one class of compounds based on M=Si has been synthesized. The Si cognates are characterized by large magnetic moments (4.pi.M.sub.s greater than 1.27 Tesla) and high Curie temperatures (264.ltoreq.T.sub.c.ltoreq.305.degree. C.). The Ce(Fe.sub.12-xM.sub.x) compound may contain one or more of Ti, V, Cr, and Mo inmore » combination with an M element. Further enhancement in T.sub.c is obtained by nitriding the Ce compounds through heat treatment in N.sub.2 gas while retaining the ThMn.sub.12 tetragonal crystal structure; for example CeFe.sub.10Si.sub.2N.sub.1.29 has T.sub.c=426.degree. C.« less

Structure of water clusters on graphene: A classical molecular dynamics approach

NASA Astrophysics Data System (ADS)

Maekawa, Yuki; Sasaoka, Kenji; Yamamoto, Takahiro

2018-03-01

The microscopic structure of surface water adsorbed on graphene is elucidated theoretically by classical molecular dynamics simulation. At a low temperature (100 K), the main polygon consisting of hydrogen bonds in single-layered water on graphene is tetragonal, whereas the dominant polygons in double-layered water are tetragonal, pentagonal, and hexagonal. On the other hand, at room temperature, the tetragonal, pentagonal, and hexagonal water clusters are the main structures in both single- and double-layered water.

Suppression of superconductivity and structural phase transitions under pressure in tetragonal FeS

DOE PAGES

Lai, Xiaofang; Liu, Ying; Lu, Xujie; ...

2016-08-08

Pressure is a powerful tool to study iron-based superconductors. Here, we report systematic high-pressure transport and structural characterizations of the newly discovered superconductor FeS. It is found that superconductor FeS (tetragonal) partly transforms to a hexagonal structure at 0.4 GPa, and then completely transforms to an orthorhombic phase at 7.4 GPa and finally to a monoclinic phase above 9.0 GPa. The superconducting transition temperature of tetragonal FeS was gradually depressed by pressure, different from the case in tetragonal FeSe. With pressure increasing, the S-Fe-S angles only slightly change but the anion height deviates farther from 1.38 Å. This change ofmore » anion height, together with the structural instability under pressure, should be closely related to the suppression of superconductivity. We also observed an anomalous metal-semiconductor transition at 6.0 GPa and an unusual increased resistance with further compression above 9.6 GPa. The former can be ascribed to the tetragonal-orthorhombic structural phase transition, and the latter to the electronic structure changes of the high-pressure monoclinic phase. Lastly, a phase diagram of tetragonal FeS as functions of pressure and temperature was mapped out for the first time, which will shed new light on understanding of the structure and physics of the superconducting FeS.« less

Human middle-ear nonlinearity measurements using laser Doppler vibrometry

NASA Astrophysics Data System (ADS)

Gladiné, Kilian; Muyshondt, Pieter G. G.; Dirckx, Joris J. J.

2017-12-01

It has long been supposed that the middle-ear has near to perfect linear characteristics, and several attempts have been made to investigate this hypothesis. In conclusion, the middle-ear was regarded as a linear system at least up till sound pressure levels of 120 dB. Because of the linear relationship between Doppler shift of light and the vibration velocity of the object on which the light is reflected, laser Doppler vibrometry (LDV) is an intrinsically highly linear measurement technique. Therefore it allows straightforward detection of very small nonlinearities in a vibration response. In this paper, laser Doppler vibrometry and multisine stimulation are used to detect nonlinear distortions in the vibration response at the umbo of the tympanic membrane of seven human cadaver temporal bones. Nonlinear distortions were detected starting from sound pressure levels of 99 dB and measurements were performed up to 120 dB. These distortions can be subdivided into even degree (e.g. quadratic distortion tones) and odd degree nonlinear distortions (e.g. cubic distortion tones). We illustrate that with odd multisine stimulation the level of even and odd degree nonlinear distortions can be investigated separately. In conclusion, laser Doppler vibrometry is an adequate tool to detect nonlinear distortions in the middle-ear system and to quantify the level of such distortions even at 57 dB below the vibration response. The possibility to analyze even degree and odd degree nonlinear distortion levels separately can help in future work to pinpoint the source of the nonlinearity.

Effect of high intensity ultrasound on the mesostructure of hydrated zirconia

NASA Astrophysics Data System (ADS)

Kopitsa, G. P.; Baranchikov, A. E.; Ivanova, O. S.; Yapryntsev, A. D.; Grigoriev, S. V.; Pranzas, P. Klaus; Ivanov, V. K.

2012-02-01

We report structural changes in amorphous hydrated zirconia caused by high intensity ultrasonic treatment studied by means of small-angle neutron scattering (SANS) and X-ray diffraction (XRD). It was established that sonication affects the mesostructure of ZrO2×xH2O gels (i.e. decreases their homogeneity, increases surface fractal dimension and the size of monomer particles). Ultrasound induced structural changes in hydrated zirconia governs its thermal behaviour, namely decreases the rate of tetragonal to monoclinic zirconia phase transition.

Raman scattering in HfxZr1-xO2 nanoparticles

NASA Astrophysics Data System (ADS)

Robinson, Richard D.; Tang, Jing; Steigerwald, Michael L.; Brus, Louis E.; Herman, Irving P.

2005-03-01

Raman spectroscopy demonstrates that ˜5nm dimension HfxZr1-xO2 nanocrystals prepared by a nonhydrolytic sol-gel synthesis method are solid solutions of hafnia and zirconia, with no discernable segregation within the individual nanoparticles. Zirconia-rich particles are tetragonal and ensembles of hafnia-rich particles show mixed tetragonal/monoclinic phases. Sintering at 1200 °C produces larger particles (20-30 nm) that are monoclinic. A simple lattice dynamics model with composition-averaged cation mass and scaled force constants is used to understand how the Raman mode frequencies vary with composition in the tetragonal HfxZr1-xO2 nanoparticles. Background luminescence from these particles is minimized after oxygen treatment, suggesting possible oxygen defects in the as-prepared particles. Raman scattering is also used to estimate composition and the relative fractions of tetragonal and monoclinic phases. In some regimes there are mixed phases, and Raman analysis suggests that in these regimes the tetragonal phase particles are relatively rich in zirconium and the monoclinic phase particles are relatively rich in hafnium.

A Survey of Methods for Measuring Thermally Induced Distortions of Test Articles Undergoing Solar Thermal Vacuum Test

NASA Technical Reports Server (NTRS)

Rempt, R. D.

1982-01-01

Various methods of measuring the small thermally induced distortions experienced either by various points on the space vehicles or by deviations of surfaces from a known shape during solar thermal vacuum tests are examined. State-of-the-art application of both photographic and real time observation are discussed. The relative merits of each of the methods are compared and evaluated in their applications to different types of test articles and situations. Magnitudes of thermally induced distortions which may be expected to be routinely measurable by the various methods are presented and compared.

Fused silica mirror development for SIRTF

NASA Technical Reports Server (NTRS)

Barnes, W. P., Jr.

1983-01-01

An advanced design, lightweight, fuse-quartz mirror of sandwich construction was evaluated for optical figure performance at cryogenic temperatures. A low temperature shroud was constructed with an integral mirror mount and interface to a cryostat for use in a vacuum chamber. The mirror was tested to 13 K. Cryogenic distortion of the mirror was measured interferometrically. Separate interferometry of the chamber window during the test permitted subtraction of the small window distortions from the data. Results indicate that the imaging performance of helium cooled, infrared telescopes will be improved using this type of mirror without correction of cryogenic distortion of the primary mirror.

Synthesis and synergistic antifungal activities of a pyrazoline based ligand and its copper(II) and nickel(II) complexes with conventional antifungals.

PubMed

Ali, Imran; Wani, Waseem A; Khan, Amber; Haque, Ashanul; Ahmad, Aijaz; Saleem, Kishwar; Manzoor, Nikhat

2012-08-01

A pyrazoline based ligand; (5-(4-chlorophenyl)-3-phenyl-4, 5-dihydro-1H-pyrazole-1-carbothioamide) has been synthesized by Claisen-Schmidt condensation of acetophenone with p-chlorobenzaldehyde, followed by sodium hydroxide assisted cyclization of the resulting chalcone with thiosemicarbazide. Metal ion complexes of the synthesized ligand were prepared with Cu(II) and Ni(II) metal ions, separately and respectively. Ligand and the metal complexes were characterized by elemental analysis, FT-IR, UV-Vis, (1)HNMR, ESI-MS and (13)CNMR spectroscopic techniques. Molar conductance measurements in DMSO suggested non-electrolytic nature of the complexes. Tetragonally distorted octahedral geometry for copper and octahedral geometry for the nickel complexes was proposed on the basis of UV-Vis spectroscopic studies and magnetic moment measurements. The complexes were investigated for their ability to kill human fungal pathogen Candida by determining MICs (Minimum inhibitory concentrations), inhibition in solid media and ability to produce a possible synergism with conventional most clinically practiced antifungals by disc diffusion assay and FICI (fractional inhibitory concentration index). Copyright © 2012 Elsevier Ltd. All rights reserved.

Evolution of magnetic and orbital properties in the magnetically diluted A -site spinel Cu1 -xZnxRh2O4

NASA Astrophysics Data System (ADS)

Zakrzewski, A. V.; Gangopadhyay, S.; MacDougall, G. J.; Aczel, A. A.; Calder, S.; Williams, T. J.

2018-06-01

In frustrated spinel antiferromagnets, dilution with nonmagnetic ions can be a powerful strategy for probing unconventional spin states or uncovering interesting phenomena. Here, we present x-ray, neutron scattering, and thermodynamic studies of the effects of magnetic dilution of the tetragonally distorted A -site spinel antiferromagnet, CuRh2O4 , with nonmagnetic Zn2 + ions. Our data confirm the helical spin order recently identified at low temperatures in this material, and further demonstrate a systematic suppression of the associated Néel temperature with increasing site dilution towards a continuous transition with critical doping of xspin˜0.44 . Interestingly, this critical doping is demonstrably distinct from a second structural critical point at xJ T˜0.6 , which is consistent with the suppression of orbital order on the A site through a classical percolative mechanism. This anomalously low value for xspin is confirmed via multiple measurements, and is inconsistent with predictions of classical percolation theory, suggesting that the spin transition in this material is driven by an enhancement of preexisting spin fluctuations with weak dilution.

Increased magnetic moment induced by lattice expansion from α-Fe to α′-Fe{sub 8}N

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dirba, Imants, E-mail: dirba@fm.tu-darmstadt.de; Komissinskiy, Philipp; Alff, Lambert, E-mail: alff@oxide.tu-darmstadt.de

2015-05-07

Buffer-free and epitaxial α-Fe and α′-Fe{sub 8}N{sub x} thin films have been grown by RF magnetron sputtering onto MgO (100) substrates. The film thicknesses were determined with high accuracy by evaluating the Kiessig fringes of X-ray reflectometry measurements allowing a precise volume estimation. A gradual increase of the nitrogen content in the plasma led to an expansion of the iron bcc unit cell along the [001] direction resulting finally in a tetragonal distortion of about 10% corresponding to the formation of α′-Fe{sub 8}N. The α-Fe lattice expansion was accompanied by an increase in magnetic moment to 2.61 ± 0.06μ{sub B} per Femore » atom and a considerable increase in anisotropy. These experiments show that—without requiring any additional ordering of the nitrogen atoms—the lattice expansion of α-Fe itself is the origin of the increased magnetic moment in α′-Fe{sub 8}N.« less

Preparation and evaluation of Mn3GaN1-x thin films with controlled N compositions

NASA Astrophysics Data System (ADS)

Ishino, Sunao; So, Jongmin; Goto, Hirotaka; Hajiri, Tetsuya; Asano, Hidefumi

2018-05-01

Thin films of antiperovskite Mn3GaN1-x were grown on MgO (001) substrates by reactive magnetron sputtering, and their structural, magnetic, and magneto-optical properties were systematically investigated. It was found that the combination of the deposition rate and the N2 gas partial pressure could produce epitaxial films with a wide range of N composition (N-deficiency) and resulting c/a values (0.93 - 1.0). While the films with c/a = 0.992 - 1.0 were antiferromagnetic, the films with c/a = 0.93 - 0.989 showed perpendicular magnetic anisotropy (PMA) with the maximum PMA energy up to 1.5×106 erg/cm3. Systematic dependences of the energy spectra of the polar Kerr signals on the c/a ratio were observed, and the Kerr ellipticity was as large as 2.4 deg. at 1.9 eV for perpendicularly magnetized ferromagnetic thin films with c/a = 0.975. These results highlight that the tetragonal distortion plays an important role in magnetic and magneto-optical properties of Mn3GaN1-x thin films.

X-ray photoelectron-diffraction study of intermixing and morphology at the Ge/Si(001) and Ge/Sb/Si(001) interface

NASA Astrophysics Data System (ADS)

Gunnella, R.; Castrucci, P.; Pinto, N.; Davoli, I.; Sébilleau, D.; de Crescenzi, M.

1996-09-01

We used the XPD (x-ray photoelectron diffraction) and AED (Auger electron diffraction) from Ge core levels to probe the crystalline structure of 3 and 6 ML of Ge epitaxially grown by molecular-beam epitaxy on the Si(001) surface. In order to check the film tetragonal distortion and the pseudomorphic growth morphology, we used two different temperatures of the substrate during the deposition: room temperature and 400 °C. Evidence for an interfacial intermixing has been found by means of the observation of the angular behavior of the intensity of the emitted electrons. We also investigated the effects of Sb as a surfactant on such an interface. In this case indications of a laminar growth of strained Ge overlayer with reduced intermixing is obtained when 1 ML of Sb is predeposited on the substrate. Furthermore making use of a multiple-scattering approach to reproduce the experimental XPD patterns, a higher amount of accessible information on the morphology of the interface, beyond the determination of the strain content, is obtained.

Fluorescence X-ray absorption spectroscopy using a Ge pixel array detector: application to high-temperature superconducting thin-film single crystals.

PubMed

Oyanagi, H; Tsukada, A; Naito, M; Saini, N L; Lampert, M O; Gutknecht, D; Dressler, P; Ogawa, S; Kasai, K; Mohamed, S; Fukano, A

2006-07-01

A Ge pixel array detector with 100 segments was applied to fluorescence X-ray absorption spectroscopy, probing the local structure of high-temperature superconducting thin-film single crystals (100 nm in thickness). Independent monitoring of pixel signals allows real-time inspection of artifacts owing to substrate diffractions. By optimizing the grazing-incidence angle theta and adjusting the azimuthal angle phi, smooth extended X-ray absorption fine structure (EXAFS) oscillations were obtained for strained (La,Sr)2CuO4 thin-film single crystals grown by molecular beam epitaxy. The results of EXAFS data analysis show that the local structure (CuO6 octahedron) in (La,Sr)2CuO4 thin films grown on LaSrAlO4 and SrTiO3 substrates is uniaxially distorted changing the tetragonality by approximately 5 x 10(-3) in accordance with the crystallographic lattice mismatch. It is demonstrated that the local structure of thin-film single crystals can be probed with high accuracy at low temperature without interference from substrates.

Structural and optical properties of lead-boro-tellurrite glasses induced by gamma-ray.

PubMed

Mustafa, Iskandar Shahrim; Kamari, Halimah Mohamed; Yusoff, Wan Mohd Daud Wan; Aziz, Sidek Abdul; Rahman, Azhar Abdul

2013-02-04

Spectrophotometric studies of lead borotellurite glasses were carried out before and after gamma irradiation exposure. The increasing peak on the TeO(4) bi-pyramidal arrangement and TeO(3+1) (or distorted TeO(4)) is due to augmentation of irradiation dose which is attributed to an increase in degree of disorder of the amorphous phase. The structures of lead tellurate contain Pb(3)TeO(6) consisting of TeO(3) trigonal pyramid connected by PbO(4) tetragonal forming a three-dimensional network. The decrease of glass rigidity is due to irradiation process which is supported by the XRD diffractograms results. The decreasing values of absorption edge indicate that red shift effect occur after irradiation processes. A shift in the optical absorption edge attributed to an increase of the conjugation length. The values of optical band gap, E(opt) were calculated and found to be dependent on the glass composition and radiation exposure. Generally, an increase and decrease in Urbach's energy can be considered as being due to an increase in defects within glass network.

Structural evolution in three and four-layer Aurivillius solid solutions: A comparative study versus relaxor properties

NASA Astrophysics Data System (ADS)

Tellier, Jenny; Boullay, Philippe; Ben Jennet, Dorra; Mercurio, Daniele

2008-02-01

Two solid solutions of three-layer Ba xBi 4- xNb xTi 3- xO 12 (0 ≤ x ≤ 1.2) and four-layer Aurivillius compounds (Na 0.5Bi 0.5) 1- xBa xBi 4Ti 4O 15 (0 ≤ x ≤ 1), which both present a ferroelectric to relaxor-like transition with increasing x, were synthesized by solid state reaction. The evolution of their crystal structures, as a function of x, was performed using Rietveld refinements from X-ray powder diffraction data. As x increases, the average crystal structures become less distorted with respect to the archetypal high temperature tetragonal one and the coordination number of Bi 3+ in M 2O 2 layers continuously changes from {4 + 2} to {4}. The relaxor behaviour which appears in samples for a tolerance factor t > 0.96 is associated with a general static disorder in A and M sites together with the presence of some Ba 2+ cations in M 2O 2 layers (less than 10%).

Equilibrium oxygen storage capacity of ultrathin CeO 2-δ depends non-monotonically on large biaxial strain

DOE PAGES

Gopal, Chirranjeevi Balaji; Garcia-Melchor, Max; Lee, Sang Chul; ...

2017-05-18

Elastic strain is being increasingly employed to enhance the catalytic properties of mixed ion–electron conducting oxides. However, its effect on oxygen storage capacity is not well established. Here, we fabricate ultrathin, coherently strained films of CeO 2-δ between 5.6% biaxial compression and 2.1% tension. In situ ambient pressure X-ray photoelectron spectroscopy reveals up to a fourfold enhancement in equilibrium oxygen storage capacity under both compression and tension. This non-monotonic variation with strain departs from the conventional wisdom based on a chemical expansion dominated behaviour. Through depth profiling, film thickness variations and a coupled photoemission–thermodynamic analysis of space-charge effects, we showmore » that the enhanced reducibility is not dominated by interfacial effects. On the basis of ab initio calculations of oxygen vacancy formation incorporating defect interactions and vibrational contributions, we suggest that the non-monotonicity arises from the tetragonal distortion under large biaxial strain. Finally, these results may guide the rational engineering of multilayer and core–shell oxide nanomaterials.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chumakov, Yu. M.; Paholnitcaia, A. Yu.; Petrenko, P. A.

Two crystal modifications of nitrato-(2-[2-(1-pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo) aquacopper (I and II) and two modifications of chloro-(2-[2-phenyl(pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo) copper (III and IV) have been synthesized and studied by X-ray diffraction. In structures I and II, the copper atoms coordinate a monodeprotonated molecule of the organic ligand, nitrate ions, and a water molecule. In crystals of I, the complexes are monomeric, whereas complexes II are linked via nitrate ions to form polymeric chains. In both structures the coordination polyhedron of the copper atom can be described as a distorted tetragonal bipyramid—(4 + 1 + 1) in I and (4 + 2) in II. These coordinationmore » polyherdra have different compositions. In structures III and IV, the metal atoms coordinate a monodeprotonated (2-[2-phenyl(pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazole molecule and chloride ions. In III the complex-forming ion has square-planar coordination geometry, whereas structure IV consists of centrosymmetric dimers with two bridging chlorine atoms. It was found that nitrato-(2-[2-(1-pyridine-2-ylethylidene)hydrazine]-1,3-benzothiazolo) aquacopper possesses antitumor activity.« less

Strain-tuned enhancement of ferromagnetic TC to 176 K in Sm-doped BiMnO3 thin films and determination of magnetic phase diagram.

PubMed

Choi, Eun-Mi; Kleibeuker, Josée E; MacManus-Driscoll, Judith L

2017-03-03

BiMnO 3 is a promising multiferroic material but it's ferromagnetic T C is well below room temperature and the magnetic phase diagram is unknown. In this work, the relationship between magnetic transition temperature (T C ) and the substrate induced (pseudo-) tetragonal distortion (ratio of out-of-plane to in-plane lattice parameters, c/a) in BiMnO 3 thin films, lightly doped to optimize lattice dimensions, was determined. For c/a > 0.99, hidden antiferromagnetism was revealed and the magnetisation versus temperature curves showed a tail behaviour, whereas for c/a < 0.99 clear ferromagnetism was observed. A peak T C of up to 176 K, more than 70 K higher than for bulk BiMnO 3 , was achieved through precise strain tuning. The T C was maximised for strong tensile in-plane strain which produced weak octahedral rotations in the out-of-plane direction, an orthorhombic-like structure, and strong ferromagnetic coupling.

Structural and catalytic characterization of a heterovalent Mn(II)Mn(III) complex that mimics purple acid phosphatases.

PubMed

Smith, Sarah J; Riley, Mark J; Noble, Christopher J; Hanson, Graeme R; Stranger, Robert; Jayaratne, Vidura; Cavigliasso, Germán; Schenk, Gerhard; Gahan, Lawrence R

2009-11-02

The binuclear heterovalent manganese model complex [Mn(II)Mn(III)(L1)(OAc)(2)] ClO(4) x H(2)O (H(2)L1 = 2-(((3-((bis(pyridin-2-ylmethyl)amino)methyl)-2-hydroxy-5-methylbenzyl)(pyridin-2-ylmethyl)amino)-methyl)phenol) has been prepared and studied structurally, spectroscopically, and computationally. The magnetic and electronic properties of the complex have been related to its structure. The complex is weakly antiferromagnetically coupled (J approximately -5 cm(-1), H = -2J S(1) x S(2)) and the electron paramagnetic resonance (EPR) and magnetic circular dichroism (MCD) spectra identify the Jahn-Teller distortion of the Mn(III) center as predominantly a tetragonal compression, with a significant rhombic component. Electronic structure calculations using density functional theory have confirmed the conclusions derived from the experimental investigations. In contrast to isostructural M(II)Fe(III) complexes (M = Fe, Mn, Zn, Ni), the Mn(II)Mn(III) system is bifunctional possessing both catalase and hydrolase activities, and only one catalytically relevant pK(a) (= 8.2) is detected. Mechanistic implications are discussed.

Structural and Optical Properties of Lead-Boro-Tellurrite Glasses Induced by Gamma-Ray

PubMed Central

Mustafa, Iskandar Shahrim; Kamari, Halimah Mohamed; Yusoff, Wan Mohd Daud Wan; Aziz, Sidek Abdul; Rahman, Azhar Abdul

2013-01-01

Spectrophotometric studies of lead borotellurite glasses were carried out before and after gamma irradiation exposure. The increasing peak on the TeO4 bi-pyramidal arrangement and TeO3+1 (or distorted TeO4) is due to augmentation of irradiation dose which is attributed to an increase in degree of disorder of the amorphous phase. The structures of lead tellurate contain Pb3TeO6 consisting of TeO3 trigonal pyramid connected by PbO4 tetragonal forming a three-dimensional network. The decrease of glass rigidity is due to irradiation process which is supported by the XRD diffractograms results. The decreasing values of absorption edge indicate that red shift effect occur after irradiation processes. A shift in the optical absorption edge attributed to an increase of the conjugation length. The values of optical band gap, Eopt were calculated and found to be dependent on the glass composition and radiation exposure. Generally, an increase and decrease in Urbach’s energy can be considered as being due to an increase in defects within glass network. PMID:23380963

Synthesis and characterization of thick PZT films via sol-gel dip coating method

NASA Astrophysics Data System (ADS)

Shakeri, Amid; Abdizadeh, Hossein; Golobostanfard, Mohammad Reza

2014-09-01

Thick films of lead zirconate titanate (PZT) offer possibilities for micro-electro-mechanical systems such as high frequency ultrasonic transducers. In this paper, crack-free thick films of PZT have been prepared up to 45 μm thickness via modified sol-gel dip coating method. In this procedure, acetic acid-alcoholic based sol is used by applying diethanolamine (DEA) and deionized water as additives. The effects of DEA and water on the crystal structure and surface morphology of the films are investigated. The mechanisms of acetic acid and DEA complexations are introduced by using FTIR spectrometer which illustrates suitable substitution of complexing agents with alkoxide groups. DEA/(Ti + Zr) = 0.5 or water/(Ti + Zr) = 0.5 are determined as the optimum molar ratio of additives, which lead to the formation of almost pure perovskite phase with the tetragonal lattice parameters of ct = 4.16 Ǻ and at = 4.02 Ǻ and a distortion of 2%. Values of remanent polarization and dielectric constant of 7.8 μC cm-2 and 1630 were obtained for 45 μm thick films, respectively.

Ferroelectric and multiferroic domain imaging by Laser-induced photoemission microscopy

NASA Astrophysics Data System (ADS)

Hoefer, Anke; Fechner, Michael; Duncker, Klaus; Mertig, Ingrid; Widdra, Wolf

2013-03-01

The ferroelectric as well as multiferroic surface domain structures of BaTiO3(001) and BiFeO3(001) are imaged based on photoemission electron microscopy (PEEM) by femtosecond laser threshold excitation under UHV conditions. For well-prepared BaTiO3(001), three ferroelectric domain types are clearly discriminable due to work function differences. At room temperature, the surface domains resemble the known ferroelectric domain structure of the bulk. Upon heating above the Curie point of 400 K, the specific surface domain pattern remains up to 500 K. Ab-initio calculations explain this observation by a remaining tetragonal distortion of the topmost unit cells stabilized by a surface relaxation. The (001) surface of the single-phase multiferroic BiFeO3 which is ferroelectric and antiferromagnetic, shows clear ferroelectric work function contrast in PEEM. Additionally, the multiferroic domains show significant linear dichroism. The observation of a varying dichroism for different ferroelectric domains can be explained based on the coupled ferroelectric-antiferromagnetic order in BiFeO3. It demonstrates multiferroic imaging of different domain types within a single, lab-based experiment.

Domain structures and local switching in lead-free piezoceramics Ba0.85Ca0.15Ti0.90Zr0.10O3

NASA Astrophysics Data System (ADS)

Turygin, A. P.; Neradovskiy, M. M.; Naumova, N. A.; Zayats, D. V.; Coondoo, I.; Kholkin, A. L.; Shur, V. Ya.

2015-08-01

Lead-free piezoelectrics are becoming increasingly important in view of environmental problems of currently used lead-based perovskites such as lead zirconate titanate (PZT). One of the recent candidates for PZT replacement, solid solutions of BaZr0.2Ti0.8O3 and Ba0.7Ca0.3TiO3, are investigated in this work by piezoresponse force microscopy. Coexistence of the tetragonal and rhombohedral phases in this material is observed, which probably gives rise to easy polarization switching due to multiple domain states. The period of observed domain lamella scales with the grain size obeying well-known square root dependence characteristic of BaTiO3 ceramics. Domain switching and relaxation are investigated at the nanoscale as a function of the applied voltage and duration of the applied voltage pulses. The observed distortion of piezoresponse hysteresis loops near grain boundaries is attested to the increased concentration of defects. Nanoscale piezoelectric properties of these materials are discussed.

Features of the electronic structure of FeTe compounds

NASA Astrophysics Data System (ADS)

Grechnev, G. E.; Lyogenkaya, A. A.; Panfilov, A. S.; Logosha, A. V.; Kotlyar, O. V.; Gnezdilov, V. P.; Makarova, I. P.; Chareev, D. A.; Mitrofanova, E. S.

2015-12-01

A theoretical and experimental study of the electronic structure and nature of the chemical bonds in FeTe compounds in antiferromagnetic (AFM) and paramagnetic phases was carried out. It is established that the nature of the chemical bonds is mainly metallic, and the presence of covalent bonds Fe-Te and Te-Te helps to stabilize the structural distortions of the tetragonal phase of FeTe in the low-temperature region. It is found that the bicollinear AFM structure corresponds to the ground state of the FeTe compound and the calculated value of the magnetic moment MFe = -2.4μB is in good agreement with the data from neutron diffraction measurements. At the same time, the Fermi surface (FS) of the low-temperature AFM phase is radically different from the FS of the paramagnetic FeTe. Reconstructing the FS can lead to a sign change of the Hall coefficient observed in FeTe. The calculation results serve as evidence of the fact that the electronic structures and magnetic properties of FeTe are well-described by the model of itinerant d-electrons and the density functional theory (DFT-GGA).

Thermal and composition driven phase transition in the co-operative Jahn-Teller distorted Zn1-xCuxCr2O4 spinel

NASA Astrophysics Data System (ADS)

Saraswathy, S.; Kalavathi, S.; Rajamadhavan, R.; Asuvathraman, R.

2018-04-01

Phase pure poly crystalline powder samples of spinel compounds with formula Zn1-xCuxCr2O4 have been synthesized. It is found that for a critical concentration of Cu with x=0.58 cubic structure of the parent ZnCr2O4 transforms into a tetragonal structure. The well-known co-operative Jahn-Teller effect induces the structural transition and the observed variation of lattice parameters as a function of Cu substitution displays the role of strain. Thermally driven destruction of the co-operative Jahn-Teller effect and the resultant reverting back to cubic structure is observed to complete at 850 K and 373 K in pristine CuCr2O4 and Zn0.4Cu0.6Cr2O4. A first order transition observed for Zn0.4Cu0.6Cr2O4 is at variance with the continuous transition observed in the literature for Mg0.46Cu0.54Cr2O4.

Dynamics of flow control in an emulated boundary layer-ingesting offset diffuser

NASA Astrophysics Data System (ADS)

Gissen, A. N.; Vukasinovic, B.; Glezer, A.

2014-08-01

Dynamics of flow control comprised of arrays of active (synthetic jets) and passive (vanes) control elements , and its effectiveness for suppression of total-pressure distortion is investigated experimentally in an offset diffuser, in the absence of internal flow separation. The experiments are conducted in a wind tunnel inlet model at speeds up to M = 0.55 using approach flow conditioning that mimics boundary layer ingestion on a Blended-Wing-Body platform. Time-dependent distortion of the dynamic total-pressure field at the `engine face' is measured using an array of forty total-pressure probes, and the control-induced distortion changes are analyzed using triple decomposition and proper orthogonal decomposition (POD). These data indicate that an array of the flow control small-scale synthetic jet vortices merge into two large-scale, counter-rotating streamwise vortices that exert significant changes in the flow distortion. The two most energetic POD modes appear to govern the distortion dynamics in either active or hybrid flow control approaches. Finally, it is shown that the present control approach is sufficiently robust to reduce distortion with different inlet conditions of the baseline flow.

Preliminary Data on the Effects of Inlet Pressure Distortions on the J57-P-1 Turbojet Engine

NASA Technical Reports Server (NTRS)

Wallner, Lewis E.; Lubick, Robert J.; Einstein, Thomas H.

1954-01-01

An investigation to determine the steady-state and surge characteristics of the J57-P-1 two-spool turbojet engine with various inlet air-flow distortions was conducted in the altitude wind tunnel at the NACA Lewis laboratory. Along with a uniform inlet total-pressure distribution, one circumferential and three radial pressure distortions were investigated. Data were obtained over a complete range of compressor speeds both with and without intercompressor air bleed at a flight Mach number of 0.8 and at altitudes of 35,000 and 50,000 feet. Total-pressure distortions of the magnitudes investigated had very little effect on the steady-state operating line for either the outer or inner compressor. The small radial distortions investigated also had engine over that obtained with the uniform inlet pressure distribution. The circumferential distortion, however, raised the minimum speed at which the engine could operate without encountering surge when the intercompressor bleeds were closed. This increase in minimum speed resulted in a substantial reduction in the operable speed range accompanied by a reduction in the altitude operating limit.

Lossless Data Embedding—New Paradigm in Digital Watermarking

NASA Astrophysics Data System (ADS)

Fridrich, Jessica; Goljan, Miroslav; Du, Rui

2002-12-01

One common drawback of virtually all current data embedding methods is the fact that the original image is inevitably distorted due to data embedding itself. This distortion typically cannot be removed completely due to quantization, bit-replacement, or truncation at the grayscales 0 and 255. Although the distortion is often quite small and perceptual models are used to minimize its visibility, the distortion may not be acceptable for medical imagery (for legal reasons) or for military images inspected under nonstandard viewing conditions (after enhancement or extreme zoom). In this paper, we introduce a new paradigm for data embedding in images (lossless data embedding) that has the property that the distortion due to embedding can be completely removed from the watermarked image after the embedded data has been extracted. We present lossless embedding methods for the uncompressed formats (BMP, TIFF) and for the JPEG format. We also show how the concept of lossless data embedding can be used as a powerful tool to achieve a variety of nontrivial tasks, including lossless authentication using fragile watermarks, steganalysis of LSB embedding, and distortion-free robust watermarking.

Safe and sensible preprocessing and baseline correction of pupil-size data.

PubMed

Mathôt, Sebastiaan; Fabius, Jasper; Van Heusden, Elle; Van der Stigchel, Stefan

2018-02-01

Measurement of pupil size (pupillometry) has recently gained renewed interest from psychologists, but there is little agreement on how pupil-size data is best analyzed. Here we focus on one aspect of pupillometric analyses: baseline correction, i.e., analyzing changes in pupil size relative to a baseline period. Baseline correction is useful in experiments that investigate the effect of some experimental manipulation on pupil size. In such experiments, baseline correction improves statistical power by taking into account random fluctuations in pupil size over time. However, we show that baseline correction can also distort data if unrealistically small pupil sizes are recorded during the baseline period, which can easily occur due to eye blinks, data loss, or other distortions. Divisive baseline correction (corrected pupil size = pupil size/baseline) is affected more strongly by such distortions than subtractive baseline correction (corrected pupil size = pupil size - baseline). We discuss the role of baseline correction as a part of preprocessing of pupillometric data, and make five recommendations: (1) before baseline correction, perform data preprocessing to mark missing and invalid data, but assume that some distortions will remain in the data; (2) use subtractive baseline correction; (3) visually compare your corrected and uncorrected data; (4) be wary of pupil-size effects that emerge faster than the latency of the pupillary response allows (within ±220 ms after the manipulation that induces the effect); and (5) remove trials on which baseline pupil size is unrealistically small (indicative of blinks and other distortions).

Magnetic Resonance Imaging Distortion and Targeting Errors from Strong Rare Earth Metal Magnetic Dental Implant Requiring Revision.

PubMed

Seong-Cheol, Park; Chong Sik, Lee; Seok Min, Kim; Eu Jene, Choi; Do Hee, Lee; Jung Kyo, Lee

2016-12-22

Recently, the use of magnetic dental implants has been re-popularized with the introduction of strong rare earth metal, for example, neodymium, magnets. Unrecognized magnetic dental implants can cause critical magnetic resonance image distortions. We report a case involving surgical failure caused by a magnetic dental implant. A 62-year-old man underwent deep brain stimulation for medically insufficiently controlled Parkinson's disease. Stereotactic magnetic resonance imaging performed for the first deep brain stimulation showed that the overdenture was removed. However, a dental implant remained and contained a neodymium magnet, which was unrecognized at the time of imaging; the magnet caused localized non-linear distortions that were the largest around the dental magnets. In the magnetic field, the subthalamic area was distorted by a 4.6 mm right shift and counter clockwise rotation. However, distortions were visually subtle in the operation field and small for distant stereotactic markers, with approximately 1-2 mm distortions. The surgeon considered the distortion to be normal asymmetry or variation. Stereotactic marker distortion was calculated to be in the acceptable range in the surgical planning software. Targeting errors, approximately 5 mm on the right side and 2 mm on the left side, occurred postoperatively. Both leads were revised after the removal of dental magnets. Dental magnets may cause surgical failures and should be checked and removed before stereotactic surgery. Our findings should be considered when reviewing surgical precautions and making distortion-detection algorithm improvements.

Vortex generator design for aircraft inlet distortion as a numerical optimization problem

NASA Technical Reports Server (NTRS)

Anderson, Bernhard H.; Levy, Ralph

1991-01-01

Aerodynamic compatibility of aircraft/inlet/engine systems is a difficult design problem for aircraft that must operate in many different flight regimes. Takeoff, subsonic cruise, supersonic cruise, transonic maneuvering, and high altitude loiter each place different constraints on inlet design. Vortex generators, small wing like sections mounted on the inside surfaces of the inlet duct, are used to control flow separation and engine face distortion. The design of vortex generator installations in an inlet is defined as a problem addressable by numerical optimization techniques. A performance parameter is suggested to account for both inlet distortion and total pressure loss at a series of design flight conditions. The resulting optimization problem is difficult since some of the design parameters take on integer values. If numerical procedures could be used to reduce multimillion dollar development test programs to a small set of verification tests, numerical optimization could have a significant impact on both cost and elapsed time to design new aircraft.

The Rapid Distortion of Two-Way Coupled Particle-Laden Turbulence

NASA Astrophysics Data System (ADS)

Kasbaoui, Mohamed; Koch, Donald; Desjardins, Olivier

2017-11-01

The modulation of sheared turbulence by dispersed particles is addressed in the two-way coupling regime. The preferential sampling of the straining regions of the flow by inertial particles in turbulence leads to the formation of clusters. These fast sedimenting particle structures cause the anisotropic alteration of turbulence at small scales in the direction of gravity. These effects are investigated in a revisited Rapid Distortion Theory (RDT), extended for two-way coupled particle-laden flows. To make the analysis tractable, we assume that particles have small but non-zero inertia. In the classical results for single-phase flows, the RDT assumption of fast shearing compared to the turbulence time scales leads to the distortion of ``frozen'' turbulence. In particle-laden turbulence, the coupling between the two phases remains strong even under fast shearing and leads to a dynamic modulation of the turbulence spectrum. Turbulence statistics obtained from RDT are compared with Euler-Lagrange simulations of homogeneously sheared particle-laden turbulence.

A program for handling map projections of small-scale geospatial raster data

USGS Publications Warehouse

Finn, Michael P.; Steinwand, Daniel R.; Trent, Jason R.; Buehler, Robert A.; Mattli, David M.; Yamamoto, Kristina H.

2012-01-01

Scientists routinely accomplish small-scale geospatial modeling using raster datasets of global extent. Such use often requires the projection of global raster datasets onto a map or the reprojection from a given map projection associated with a dataset. The distortion characteristics of these projection transformations can have significant effects on modeling results. Distortions associated with the reprojection of global data are generally greater than distortions associated with reprojections of larger-scale, localized areas. The accuracy of areas in projected raster datasets of global extent is dependent on spatial resolution. To address these problems of projection and the associated resampling that accompanies it, methods for framing the transformation space, direct point-to-point transformations rather than gridded transformation spaces, a solution to the wrap-around problem, and an approach to alternative resampling methods are presented. The implementations of these methods are provided in an open-source software package called MapImage (or mapIMG, for short), which is designed to function on a variety of computer architectures.

Effects of phase transformation on the microstructures and magnetostriction of Fe-Ga and Fe-Ga-Zn ferromagnetic shape memory alloys

NASA Astrophysics Data System (ADS)

Lin, Yin-Chih; Lin, Chien-Feng

2015-05-01

The phase transformation and magnetostriction of bulk Fe73Ga27 and Fe73Ga18Zn9 (at. %) ferromagnetic shape memory alloys (FSMs) were investigated by transmission electron microscopy (TEM), x-ray diffraction (XRD), and a magnetostrictive-meter setup. For the Fe73Ga27 FSM alloy solution treated at 1100 °C for 4 h and quenched in ice brine, the antiphase boundary segments of the D03 domain were observed in the A2 (disordered) matrix, and the Fe73Ga27 FSM alloy had an optimal magnetostriction (λ‖s = 71 × 10-6 and λ⊥s = -31 × 10-6). In Fe73Ga27 FSM alloy as-quenched, aged at 700 °C for 24 h, and furnace cooled, D03 nanoclusters underwent phase transformation to an intermediate tetragonal phase (i.e., L10-like martensite) via Bain distortion, and finally L12 (Fe3Ga) structures precipitated, as observed by TEM and XRD. The L10-like martensite and L12 phases in the aged Fe73Ga27 FSM alloy drastically decreased the magnetostriction from positive to negative (λ‖s = -20 × 10-6 and λ⊥s = -8 × 10-6). However, in Fe73Ga18Zn9 FSM alloy as-quenched and aged, the phase transformation of D03 to an intermediate tetragonal martensite phase and precipitation of L12 structures were not found. The results indicate that the aged Fe73Ga18Zn9 FSM alloy maintained stable magnetostriction (λ‖s = 36 × 10-6 and λ⊥s = -31 × 10-6). Adding Zn can improve the ferromagnetic shape memory effect of aged Fe73Ga18Zn9 alloy, which may be useful in application of the alloy in high temperature environments.

An unusual stable mononuclear Mn(III) bis-terpyridine complex exhibiting Jahn-Teller compression: electrochemical synthesis, physical characterisation and theoretical study.

PubMed

Romain, Sophie; Duboc, Carole; Neese, Frank; Rivière, Eric; Hanton, Lyall R; Blackman, Allan G; Philouze, Christian; Leprêtre, Jean-Claude; Deronzier, Alain; Collomb, Marie-Noëlle

2009-01-01

The mononuclear manganese bis-terpyridine complex [Mn(tolyl-terpy)(2)](X)(3) (1(X)(3); X=BF(4), ClO(4), PF(6); tolyl-terpy=4'-(4-methylphenyl)-2,2':6',2"-terpyridine), containing Mn in the unusual +III oxidation state, has been isolated and characterised. The 1(3+) ion is a rare example of a mononuclear Mn(III) complex stabilised solely by neutral N ligands. Complex 1(3+) is obtained by electrochemical oxidation of the corresponding Mn(II) compound 1(2+) in anhydrous acetonitrile. Under these conditions the cyclic voltammogram of 1(2+) exhibits not only the well-known Mn(II)/Mn(III) oxidation at E(1/2)=+0.91 V versus Ag/Ag(+) (+1.21 V vs. SCE) but also a second metal-based oxidation process corresponding to Mn(III)/Mn(IV) at E(1/2)=+1.63 V (+1.93 V vs. SCE). Single crystals of 1(PF(6))(3)2 CH(3)CN were obtained by an electrocrystallisation procedure. X-ray analysis unambiguously revealed its tetragonally compressed octahedral geometry and high-spin character. The electronic properties of 1(3+) were investigated in detail by magnetic measurements and theoretical calculations, from which a D value of +4.82 cm(-1) was precisely determined. Density functional and complete active space self consistent field ab initio calculations both correctly predict a positive sign of D, in agreement with the compressed tetragonal distortion observed in the X-ray structure of 1(PF(6))(3)2 CH(3)CN. The different contributions to D were calculated, and the results show that 1) the spin-orbit coupling part (+2.593 cm(-1)) is predominant compared to the spin-spin interaction (+1.075 cm(-1)) and 2) the excited triplet states make the dominant contribution to the total D value.

Synthesis and structural characterisation of iron(II) and copper(II) diphosphates containing flattened metal oxotetrahedra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keates, Adam C.; Wang, Qianlong; Weller, Mark T., E-mail: m.t.weller@bath.ac.uk

2014-02-15

Single crystal and bulk polycrystalline forms of K{sub 2}MP{sub 2}O{sub 7} (M=Fe(II), Cu(II)) have been synthesised and their structures determined from single crystal X-ray diffraction data. Both compounds crystallize in the tetragonal system, space group P-42{sub 1}m. Their structures are formed from infinite sheets of linked oxopolyhedra of the stoichiometry [MP{sub 2}O{sub 7}]{sup 2−} with potassium cations situated between the layers. The MO{sub 4} tetrahedra share oxygen atoms with [P{sub 2}O{sub 7}]{sup 4−} diphosphate groups and the potassium ions have KO{sub 8} square prismatic geometry. In both compounds the M(II) centre has an unusual strongly flattened, tetrahedral coordination to oxygen,more » as a result of the Jahn–Teller (JT) effect for the high spin d{sup 6} Fe(II) and p-orbital mixing or a second order JT effect for d{sup 9} Cu(II) centres in four fold coordination. The uncommon transition metal ion environments found in these materials are reflected in their optical absorption spectra and magnetism data. - Graphical abstract: The structures of the tetragonal polymorphs of K{sub 2}MP{sub 2}O{sub 7}, M=Cu(II), Fe(II), consist of infinite sheets of stoichiometry [MP{sub 2}O{sub 7}]{sup 2−}, formed from linked pyrophosphate groups and MO{sub 4} tetrahedra, separated by potassium ions. In both compounds the unusual tetrahedral coordination of the M(II) centre is strongly flattened as a result of Jahn–Teller (JT) effects for high spin, d{sup 6} Fe(II) and p-orbital mixing and second-order JT effects for d{sup 9} Cu(II). Display Omitted - Highlights: • Tetrahedral copper and iron(II) coordinated by oxygen. • New layered phosphate structure. • Jahn–Teller and d{sup 10} distorted coordinations.« less

Coating Thin Mirror Segments for Lightweight X-ray Optics

NASA Technical Reports Server (NTRS)

Chan, Kai-Wing; Sharpe, Marton V.; Zhang, William; Kolosc, Linette; Hong, Melinda; McClelland, Ryan; Hohl, Bruce R.; Saha, Timo; Mazzarellam, James

2013-01-01

Next generations lightweight, high resolution, high throughput optics for x-ray astronomy requires integration of very thin mirror segments into a lightweight telescope housing without distortion. Thin glass substrates with linear dimension of 200 mm and thickness as small as 0.4 mm can now be fabricated to a precision of a few arc-seconds for grazing incidence optics. Subsequent implementation requires a distortion-free deposition of metals such as iridium or platinum. These depositions, however, generally have high coating stresses that cause mirror distortion. In this paper, we discuss the coating stress on these thin glass mirrors and the effort to eliminate their induced distortion. It is shown that balancing the coating distortion either by coating films with tensile and compressive stresses, or on both sides of the mirrors is not sufficient. Heating the mirror in a moderately high temperature turns out to relax the coated films reasonably well to a precision of about a second of arc and therefore provide a practical solution to the coating problem.

Thickness-dependent electrocaloric effect in mixed-phase Pb0.87Ba0.1 La0.02(Zr0.6Sn0.33Ti0.07)O3 thin films

PubMed Central

Correia, T. M.

2016-01-01

Full-perovskite Pb0.87Ba0.1La0.02(Zr0.6Sn0.33Ti0.07)O3 (PBLZST) thin films were fabricated by a sol–gel method. These revealed both rhombohedral and tetragonal phases, as opposed to the full-tetragonal phase previously reported in ceramics. The fractions of tetragonal and rhombohedral phases are found to be strongly dependent on film thickness. The fraction of tetragonal grains increases with increasing film thickness, as the substrate constraint throughout the film decreases with film thickness. The maximum of the dielectric constant (εm) and the corresponding temperature (Tm) are thickness-dependent and dictated by the fraction of rhombohedral and tetragonal phase, with εm reaching a minimum at 400 nm and Tm shifting to higher temperature with increasing thickness. With the thickness increase, the breakdown field decreases, but field-induced antiferroelectric–ferroelectric (EAFE−FE) and ferroelectric–antiferroelectric (EFE−AFE) switch fields increase. The electrocaloric effect increases with increasing film thickness. This article is part of the themed issue ‘Taking the temperature of phase transitions in cool materials’. PMID:27402937

Structure Evolution of BaTiO3 on Co Doping: X-ray diffraction and Raman study

NASA Astrophysics Data System (ADS)

Mansuri, Amantulla; Mishra, Ashutosh

2016-10-01

In the present study, we have synthesize polycrystalline samples of BaTi1-xCoxO3 (x = 0, 0.05 and 0.1) with standard solid state reaction technique. The obtained samples are characterized by X-ray diffraction (XRD) and Raman spectroscopy. The detail structural analysis has been performed by Rietveld refinement using Fullprof program. The structural analysis reveal the samples are chemical pure and crystallize in tetragonal phase with space group Pm3m. We observe an increase in lattice parameters which results due to substitution of Co2+ with large ionic radii (0.9) for smaller ionic radii (0.6) Ti4+. Moreover peak at 45.5° shift to 45° on Co doping, which is due to structure phase transition from tetragonal to cubic. Raman study infers that the intensity of characteristic peaks decreases and linewidth increases with Co doping. The bands linked with the tetragonal structure (307 cm1) decreased due to the tetragonal-towards-cubic phase transition with Co doping. Our structural study reveals the expansion of BTO unit cell and tetragonal-to-cubic phase transformation takes place, results from different characterization techniques are conclusive and show structural evolution with Co doping.

Improved distorted wave theory with the localized virial conditions

NASA Astrophysics Data System (ADS)

Hahn, Y. K.; Zerrad, E.

2009-12-01

The distorted wave theory is operationally improved to treat the full collision amplitude, such that the corrections to the distorted wave Born amplitude can be systematically calculated. The localized virial conditions provide the tools necessary to test the quality of successive approximations at each stage and to optimize the solution. The details of the theoretical procedure are explained in concrete terms using a collisional ionization model and variational trial functions. For the first time, adjustable parameters associated with an approximate scattering solution can be fully determined by the theory. A small number of linear parameters are introduced to examine the convergence property and the effectiveness of the new approach.

The p- T phase diagram of KNbO 3 by a dielectric constant measurement

NASA Astrophysics Data System (ADS)

Kobayashi, Y.; Endo, S.; Deguchi, K.; Ming, L. C.; Zou, G.

2001-11-01

A dielectric constant measurement was carried out on perovskite-type ferroelectrics KNbO 3 over a wide range of temperature under high pressure. The temperature- and pressure-dependence of the dielectric constant clarified that all temperatures of the transitions from the ferroelectric rhombohedral to orthorhombic, to tetragonal and then to the paraelectric cubic phase, decrease with increasing pressure. These results indicate that the orthorhombic-tetragonal transition takes place at 8.5 GPa and the tetragonal-cubic transition at 11 GPa, at room temperature.

Response of the Lattice across the Filling-Controlled Mott Metal-Insulator Transition of a Rare Earth Titanate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Honggyu; Marshall, Patrick B.; Ahadi, Kaveh

The lattice response of a prototype Mott insulator, SmTiO 3, to hole doping is investigated with atomic-scale spatial resolution. SmTiO 3 films are doped with Sr on the Sm site with concentrations that span the insulating and metallic sides of the filling-controlled Mott metal-insulator transition (MIT). The GdFeO 3-type distortions are investigated using an atomic resolution scanning transmission electron microscopy technique that can resolve small lattice distortions with picometer precision. We show that these distortions are gradually and uniformly reduced as the Sr concentration is increased without any phase separation. Significant distortions persist into the metallic state. In conclusion, themore » results present a new picture of the physics of this prototype filling-controlled MIT, which is discussed.« less

Response of the Lattice across the Filling-Controlled Mott Metal-Insulator Transition of a Rare Earth Titanate

DOE PAGES

Kim, Honggyu; Marshall, Patrick B.; Ahadi, Kaveh; ...

2017-11-02

The lattice response of a prototype Mott insulator, SmTiO 3, to hole doping is investigated with atomic-scale spatial resolution. SmTiO 3 films are doped with Sr on the Sm site with concentrations that span the insulating and metallic sides of the filling-controlled Mott metal-insulator transition (MIT). The GdFeO 3-type distortions are investigated using an atomic resolution scanning transmission electron microscopy technique that can resolve small lattice distortions with picometer precision. We show that these distortions are gradually and uniformly reduced as the Sr concentration is increased without any phase separation. Significant distortions persist into the metallic state. In conclusion, themore » results present a new picture of the physics of this prototype filling-controlled MIT, which is discussed.« less

Two-stage fan. 3: Data and performance with rotor tip casing treatment, uniform and distorted inlet flows

NASA Technical Reports Server (NTRS)

Burger, G. D.; Hodges, T. R.; Keenan, M. J.

1975-01-01

A two stage fan with a 1st-stage rotor design tip speed of 1450 ft/sec, a design pressure ratio of 2.8, and corrected flow of 184.2 lbm/sec was tested with axial skewed slots in the casings over the tips of both rotors. The variable stagger stators were set in the nominal positions. Casing treatment improved stall margin by nine percentage points at 70 percent speed but decreased stall margin, efficiency, and flow by small amounts at design speed. Treatment improved first stage performance at low speed only and decreased second stage performance at all operating conditions. Casing treatment did not affect the stall line with tip radially distorted flow but improved stall margin with circumferentially distorted flow. Casing treatment increased the attenuation for both types of inlet flow distortion.

A spectrum synthesis program for binary stars

NASA Technical Reports Server (NTRS)

Linnell, Albert P.; Hubeny, Ivan

1994-01-01

A new program produces synthetic spectra of binary stars at arbitrary values of orbital longitude, including longitudes of partial or complete eclipse. The stellar components may be distorted, either tidally or rotationally, or both. Either or both components may be rotating nonsynchronously. We illustrate the program performance with two cases: EE Peg, an eclipsing binary with small distortion, and SX Aur, an eclipsing binary that is close to contact.

Receptivity of Flat-Plate Boundary Layer in a Non-Uniform Free Stream (Vorticity Normal to the Plate)

NASA Technical Reports Server (NTRS)

Kogan, M. N.; Ustinov, M. V.

1997-01-01

Work is devoted to study of free-stream vorticity normal to leading edge interaction with boundary layer over plate and resulting flow distortion influence on laminar-turbulent transition. In experiments made the wake behind the vertically stretched wire was used as a source of vortical disturbances and its effect on the boundary layer over the horizontally mounted plate with various leading edge shapes was investigated. The purpose of experiments was to check the predictions of theoretical works of M.E. Goldstein, et. al. This theory shows that small free-stream inhomogeneity interacting with leading edge produces considerable distortion of boundary layer flow. In general, results obtained confirms predictions of Goldstein's theory, i.e., the amplification of steady vortical disturbances in boundary layer caused by vortex lines stretching was observed. Experimental results fully coincide with predictions of theory for large Reynolds number, relatively sharp leading edge and small disturbances. For large enough disturbances the flow distortion caused by symmetric wake unexpectedly becomes antisymmetric in spanwise direction. If the leading edge is too blunt the maximal distortion takes place immediately at the nose and no further amplification was observed. All these conditions and results are beyond the scope of Goldstein's theory.

Effects of Zr/Ce molar ratio and water content on thermal stability and structure of ZrO{sub 2}–CeO{sub 2} mixed oxides prepared via sol–gel process

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Wenzhi; Yang, Jili; Wang, Chunjie

2012-09-15

Highlights: ► Tetragonal t″ phase was stabilized in Zr{sub 0.5}Ce{sub 0.5}O{sub 2} solid solution at temperature as high as 1000 °C. ► Specific surface area of powders decreased with the increase of water addition and the Ce content. ► The single stable phase was controlled by adjusting the volume ratio of water and ethanol. ► Tetragonal (t″) phase dissociated into cubic and tetragonal (t′) phases at 1200 °C. -- Abstract: ZrO{sub 2}–CeO{sub 2} mixed oxides were synthesized via sol–gel process. Thermal stability, structure and morphology of samples were investigated by powder X-ray diffraction, FT-Raman spectroscopy, X-ray photoelectron spectroscopy and scanningmore » electron microscopy. In this approach, the solvent composition and Zr/Ce molar ratio have great influences on the structure and morphology of final products. With decreasing water content in the mixed solvent, specific surface area of powders increased and the single tetragonal phase was obtained. Only when the volume ratio of water and ethanol and the Zr/Ce molar ratio were 1:1, tetragonal t″-Zr{sub 0.5}Ce{sub 0.5}O{sub 2} could be stabilized in powders at temperature as high as 1000 °C. Meanwhile, tetragonal (t′) and (t″) phases coexisted in Zr{sub 0.5}Ce{sub 0.5}O{sub 2} solid solution without peak splitting after calcination at 1100 °C, further transforming into cubic and tetragonal (t′) phases at 1200 °C. The effective activation energy for Zr{sub 0.5}Ce{sub 0.5}O{sub 2} nanocrystallite growth during annealing is about 5.24 ± 0.15 kJ/mol.« less

Phase transition in a tetragonal In90Pb10 alloy under high pressure: a switch from c/a > 1 to c/a < 1

NASA Astrophysics Data System (ADS)

Degtyareva, V. F.; Bdikin, I. K.; Porsch, F.; Novokhatskaya, N. I.

2003-03-01

The effect of pressure on tetragonal In-Pb alloys with 10, 15, and 22 at.% Pb has been studied up to pressure 30 GPa with diamond anvil cells using synchrotron radiation. The In-type face-centred tetragonal phase of the In alloy with 10 at.% Pb undergoes under pressure a phase transition with a discontinuous jump of the axial ratio from c/a > 1 to c/a < 1 via a two-phase region from 7 to 20 GPa. The tetragonal phases of the In alloys with 15 and 22 at.% Pb with c/a < 1 at ambient pressure show only a slight decrease in c/a with pressure increase. The correlation of the axial ratio with the alloy content and its change with pressure in In alloys and In itself are attributed to Brillouin-zone-Fermi-sphere interactions.

The exchange interactions and the state of manganese atoms in the solid solutions in Bi{sub 3}NbO{sub 7} of cubic and tetragonal modifications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chezhina, N.V., E-mail: chezhina@nc2490.spb.edu; Zhuk, N.A.; Korolev, D.A.

2016-01-15

The comparative analysis of magnetic behavior of manganese-containing solid solutions Bi{sub 3}Nb{sub 1−x}Mn{sub x}O{sub 7−δ} (x=0.01−0.10) of cubic and tetragonal modifications was performed. Based on the results of magnetic susceptibility studies paramagnetic manganese atoms in solid solutions of cubic and tetragonal modifications were found to be in the form of Mn(III), Mn(IV) monomers and exchange-coupled dimers of Mn(III)–O–Mn(III), Mn(IV)–O–Mn(IV), Mn(III)–O–Mn(IV). The exchange parameters and the distribution of monomers and dimers in solid solutions as a function of the content of paramagnetic atoms were calculated. - Graphical abstract: Structural transition of cubic to tetragonal Bi{sub 3}NbO{sub 7−δ}.

Demonstration of Ru as the 4th ferromagnetic element at room temperature.

PubMed

Quarterman, P; Sun, Congli; Garcia-Barriocanal, Javier; Dc, Mahendra; Lv, Yang; Manipatruni, Sasikanth; Nikonov, Dmitri E; Young, Ian A; Voyles, Paul M; Wang, Jian-Ping

2018-05-25

Development of novel magnetic materials is of interest for fundamental studies and applications such as spintronics, permanent magnetics, and sensors. We report on the first experimental realization of single element ferromagnetism, since Fe, Co, and Ni, in metastable tetragonal Ru, which has been predicted. Body-centered tetragonal Ru phase is realized by use of strain via seed layer engineering. X-ray diffraction and electron microscopy confirm the epitaxial mechanism to obtain tetragonal phase Ru. We observed a saturation magnetization of 148 and 160 emu cm -3 at room temperature and 10 K, respectively. Control samples ensure the ferromagnetism we report on is from tetragonal Ru and not from magnetic contamination. The effect of thickness on the magnetic properties is also studied, and it is observed that increasing thickness results in strain relaxation, and thus diluting the magnetization. Anomalous Hall measurements are used to confirm its ferromagnetic behavior.

Glass ceramic toughened with tetragonal zirconia

DOEpatents

Keefer, K.D.

1984-02-10

A phase transformation-toughened glass ceramic and a process for making it are disclosed. A mixture of particulate network-forming oxide, network-modifying oxide, and zirconium oxide is heated to yield a homogeneous melt, and this melt is then heat treated to precipitate an appreciable quantity of tetragonal zirconia, which is retained at ambient temperature to form a phase transformation-toughened glass ceramic. Nuclearing agents and stabilizing agents may be added to the mixture to facilitate processing and improve the ceramic's properties. Preferably, the mixture is first melted at a temperature from 1200 to 1700/sup 0/C and is then heat-treated at a temperature within the range of 800 to 1200/sup 0/C in order to precipitate tetragonal ZrO/sub 2/. The composition, as well as the length and temperature of the heat treatment, must be carefully controlled to prevent solution of the precipitated tetragonal zirconia and subsequent conversion to the monoclinic phase.

Glass ceramic toughened with tetragonal zirconia

DOEpatents

Keefer, Keith D.; Michalske, Terry A.

1986-01-01

A phase transformation-toughened glass ceramic and a process for making it are disclosed. A mixture of particulate network-forming oxide, network-modifying oxide, and zirconium oxide is heated to yield a homogeneous melt, and this melt is then heat-treated to precipitate an appreciable quantity of tetragonal zirconia, which is retained at ambient temperature to form a phase transformation-toughened glass ceramic. Nucleating agents and stabilizing agents may be added to the mixture to facilitate processing and improve the ceramic's properties. Preferably, the mixture is first melted at a temperature from 1200.degree. to 1700.degree. C. and is then heat-treated at a temperature within the range of 800.degree. to 1200.degree. C. in order to precipitate tetragonal ZrO.sub.2. The composition, as well as the length and temperature of the heat-treatment, must be carefully controlled to prevent solution of the precipitated tetragonal zirconia and subsequent conversion to the monoclinic phase.

Itinerant Antiferromagnetism in RuO 2

DOE PAGES

Berlijn, Tom; Snijders, Paul C.; Delaire, Oliver A.; ...

2017-02-15

Bulk rutile RuO 2 has long been considered a Pauli paramagnet. Here, in this article, we report that RuO 2 exhibits a hitherto undetected lattice distortion below approximately 900 K. The distortion is accompanied by antiferromagnetic order up to at least 300 K with a small room temperature magnetic moment of approximately 0.05μ B as evidenced by polarized neutron diffraction. Density functional theory plus U(DFT+U) calculations indicate that antiferromagnetism is favored even for small values of the Hubbard U of the order of 1 eV. The antiferromagnetism may be traced to a Fermi surface instability, lifting the band degeneracy imposedmore » by the rutile crystal field. The combination of high Néel temperature and small itinerant moments make RuO 2 unique among ruthenate compounds and among oxide materials in general.« less

Charge localization and ordering in A 2 Mn 8 O 16 hollandite group oxides: Impact of density functional theory approaches

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaltak, Merzuk; Fernandez-Serra, Marivi; Hybertsen, Mark S.

The phases of A 2Mn 8O 16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3d electrons are more explicitly considered with the DFT + Umore » approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn 3+ centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering and magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Lastly, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.« less

Charge localization and ordering in A 2 Mn 8 O 16 hollandite group oxides: Impact of density functional theory approaches

DOE PAGES

Kaltak, Merzuk; Fernandez-Serra, Marivi; Hybertsen, Mark S.

2017-12-01

The phases of A 2Mn 8O 16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3d electrons are more explicitly considered with the DFT + Umore » approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn 3+ centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering and magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Lastly, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.« less

Charge localization and ordering in A2Mn8O16 hollandite group oxides: Impact of density functional theory approaches

NASA Astrophysics Data System (ADS)

Kaltak, Merzuk; Fernández-Serra, Marivi; Hybertsen, Mark S.

2017-12-01

The phases of A2Mn8O16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3 d electrons are more explicitly considered with the DFT + U approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn3 + centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering and magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Finally, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.

Processing techniques development, volume 3

NASA Technical Reports Server (NTRS)

Landgrebe, D. A. (Principal Investigator); Anuta, P. E.; Hixson, M. M.; Swain, P. H.

1978-01-01

The author has identified the following significant results. Analysis of the geometric characteristics of the aircraft synthetic aperture radar (SAR) relative to LANDSAT indicated that relatively low order polynominals would model the distortions to subpixel accuracy to bring SAR into registration for good quality imagery. Also the area analyzed was small, about 10 miles square, so this is an additional constraint. For the Air Force/ERIM data, none of the tested methods could achieve subpixel accuracy. Reasons for this is unknown; however, the noisy (high scintillation) nature of the data and attendent unrecognizability of features contribute to this error. It is concluded that the quadratic model would adequately provide distortion modeling for small areas, i.e., 10 to 20 miles square.

Construction of the prototype of an optical system for measurement of small wavefront distortion of laser radiation in optical elements: proposal for the ISTC project

NASA Astrophysics Data System (ADS)

Potemkin, A.; Malshakov, Anatoly; Makarov, Alexandr; Krotov, V. A.; Kulikov, Stanislav M.; Sukharev, Stanislav A.

1999-07-01

Technique testing of quality the transparent component of optical devices with application of self-focusing effect is offered. In measurement of small wavefront distortions a method of comparison of laser beam parameters before and after passage of a tested optical element is used. With the purpose of increase of sensitivity it is offered for overcoming negative diffraction action to use self-focusing effect of probe beam. Application of self-focusing effect allows to reach sensitivity no less than (lambda) /600 and in future up to (lambda) /3000. On simple samples experimental checks of a method are made.

Distortion definition and correction in off-axis systems

NASA Astrophysics Data System (ADS)

Da Deppo, Vania; Simioni, Emanuele; Naletto, Giampiero; Cremonese, Gabriele

2015-09-01

Off-axis optical configurations are becoming more and more used in a variety of applications, in particular they are the most preferred solution for cameras devoted to Solar System planets and small bodies (i.e. asteroids and comets) study. Off-axis designs, being devoid of central obstruction, are able to guarantee better PSF and MTF performance, and thus higher contrast imaging capabilities with respect to classical on-axis designs. In particular they are suitable for observing extended targets with intrinsic low contrast features, or scenes where a high dynamical signal range is present. Classical distortion theory is able to well describe the performance of the on-axis systems, but it has to be adapted for the off-axis case. A proper way to deal with off-axis distortion definition is thus needed together with dedicated techniques to accurately measure and hence remove the distortion effects present in the acquired images. In this paper, a review of the distortion definition for off-axis systems will be given. In particular the method adopted by the authors to deal with the distortion related issues (definition, measure, removal) in some off-axis instruments will be described in detail.

Raman study of transition-metal oxides with perovskite-like structure

NASA Astrophysics Data System (ADS)

Kolev, Nikolay Iliev

Perovskite-like oxides exhibit a rich variety of properties of fundamental scientific interest and potential application value. The motivation for this work is to contribute to our knowledge of perovskite-like systems and strongly correlated systems in general. The polarized Raman spectra of single crystal and thin film CaCu3Ti4O12, single crystal and thin film CaRuO3, microcrystals of La0.5Ca 0.5MnO3, and ceramic and thin film CaMnO3 have been investigated. In close comparison to results from lattice dynamics calculations most of the Raman lines in the CaCu3Ti4O12, CaRuO3, La0.5Ca0.5MnO3 and CaMnO 3 spectra, have been assigned to definite phonon modes. The validity of the model for twin orientation in the Pnma structure for CaRuO3 and La0.5Ca0.5MnO3 is confirmed. The analysis of the CaMnO3 spectra contributed to the development of a model, based on four basic distortions of the (distorted) perovskite structure. The temperature behavior of the CaCu3Ti4O 12 spectra shows that there is no evidence for structural phase transition in the temperature range 20--600 K, so such a transition cannot be responsible for the sharp drop in the dielectric constant below 100 K. The Raman spectra indirectly support the mechanism of formation of barrier layer capacitances in CaCu3Ti4O12.The observation of additional Raman mode of nominal Ag symmetry is discussed in terms of coexistence of domains of different atomic arrangement, or alternatively of non-stoichiometry (Cu deficiency). In the case of the thin film, the tetragonal distortions could be responsible for the greater separation of the additional Ag line. No anomalies in the temperature behavior of the Raman lines of CaRuO3 is observed, which is an indirect evidence for its lack of long-range magnetic ordering at low temperatures (depending on whether this ordering would be observable by Raman spectroscopy through spin-phonon coupling). In La0.5Ca0.5MnO 3 the appearance of several Raman lines below TN is analyzed in terms of ordering and freezing of the Jahn-Teller distortions in a superstructure. Polarized Raman spectra confirmed their usefulness in studying thin films and their properties.

Effects of poling over the orthorhombic-tetragonal phase transition temperature in compositionally homogeneous (K,Na)NbO3-based ceramics

NASA Astrophysics Data System (ADS)

Morozov, M. I.; Kungl, H.; Hoffmann, M. J.

2011-03-01

Li-, Ta-, and Mn-modified (K,Na)NbO3 ceramics with various compositional homogeneity have been prepared by conventional and precursor methods. The homogeneous ceramic has demonstrated a sharper peak in temperature dependent piezoelectric response. The dielectric and piezoelectric properties of the homogeneous ceramics have been characterized at the experimental subcoercive electric fields near the temperature of the orthorhombic-tetragonal phase transition with respect to poling in both phases. Poling in the tetragonal phase is shown to enhance the low-signal dielectric and piezoelectric properties in the orthorhombic phase.

Direct synthesis of ultrafine tetragonal BaTiO3 nanoparticles at room temperature

PubMed Central

2011-01-01

A large quantity of ultrafine tetragonal barium titanate (BaTiO3) nanoparticles is directly synthesized at room temperature. The crystalline form and grain size are checked by both X-ray diffraction and transmission electron microscopy. The results revealed that the perovskite nanoparticles as fine as 7 nm have been synthesized. The phase transition of the as-prepared nanoparticles is investigated by the temperature-dependent Raman spectrum and shows the similar tendency to that of bulk BaTiO3 materials. It is confirmed that the nanoparticles have tetragonal phase at room temperature. PMID:21781339

Evolution of structure and superconductivity in Ba(Ni 1 -xCox)2As2

NASA Astrophysics Data System (ADS)

Eckberg, Chris; Wang, Limin; Hodovanets, Halyna; Kim, Hyunsoo; Campbell, Daniel J.; Zavalij, Peter; Piccoli, Philip; Paglione, Johnpierre

2018-06-01

The effects of Co substitution on Ba (Ni1-xCox) 2As2 (0 ≤x ≤0.251 ) single crystals grown out of Pb flux are investigated via transport, magnetic, and thermodynamic measurements. BaNi2As2 exhibits a first-order tetragonal to triclinic structural phase transition at Ts=137 K upon cooling, and enters a superconducting phase below Tc=0.7 K. The structural phase transition is sensitive to cobalt content and is suppressed completely by x ≥0.133 . The superconducting critical temperature, Tc, increases continuously with x , reaching a maximum of Tc=2.3 K at x =0.083 and then decreases monotonically until superconductivity is no longer observable well into the tetragonal phase. In contrast to similar BaNi2As2 substitutional studies, which show an abrupt change in Tc at the triclinic-tetragonal boundary that extends far into the tetragonal phase, Ba (Ni1-xCox) 2As2 exhibits a domelike phase diagram centered around the zero-temperature tetragonal-triclinic boundary. Together with an anomalously large heat capacity jump Δ Ce/γ T ˜2.2 near optimal doping, the smooth evolution of Tc in the Ba (Ni1-xCox) 2As2 system suggests a mechanism for pairing enhancement other than phonon softening.

Tetragonal zirconia quantum dots in silica matrix prepared by a modified sol-gel protocol

NASA Astrophysics Data System (ADS)

Verma, Surbhi; Rani, Saruchi; Kumar, Sushil

2018-05-01

Tetragonal zirconia quantum dots (t-ZrO2 QDs) in silica matrix with different compositions ( x)ZrO2-(100 - x)SiO2 were fabricated by a modified sol-gel protocol. Acetylacetone was added as a chelating agent to zirconium propoxide to avoid precipitation. The powders as well as thin films were given thermal treatment at 650, 875 and 1100 °C for 4 h. The silica matrix remained amorphous after thermal treatment and acted as an inert support for zirconia quantum dots. The tetragonal zirconia embedded in silica matrix transformed into monoclinic form due to thermal treatment ≥ 1100 °C. The stability of tetragonal phase of zirconia is found to enhance with increase in silica content. A homogenous dispersion of t-ZrO2 QDs in silica matrix was indicated by the mapping of Zr, Si and O elements obtained from scanning electron microscope with energy dispersive X-ray analyser. The transmission electron images confirmed the formation of tetragonal zirconia quantum dots embedded in silica. The optical band gap of zirconia QDs (3.65-5.58 eV) was found to increase with increase in zirconia content in silica. The red shift of PL emission has been exhibited with increase in zirconia content in silica.

Raman spectroscopy analysis of air grown oxide scale developed on pure zirconium substrate

NASA Astrophysics Data System (ADS)

Kurpaska, L.; Favergeon, J.; Lahoche, L.; El-Marssi, M.; Grosseau Poussard, J.-L.; Moulin, G.; Roelandt, J.-M.

2015-11-01

Using Raman spectroscopy technique, external and internal parts of zirconia oxide films developed at 500 °C and 600 °C on pure zirconium substrate under air at normal atmospheric pressure have been examined. Comparison of Raman peak positions of tetragonal and monoclinic zirconia phases, recorded during the oxide growth at elevated temperature, and after cooling at room temperature have been presented. Subsequently, Raman peak positions (or shifts) were interpreted in relation with the stress evolution in the growing zirconia scale, especially closed to the metal/oxide interface, where the influence of compressive stress in the oxide is the biggest. Reported results, for the first time show the presence of a continuous layer of tetragonal zirconia phase developed in the proximity of pure zirconium substrate. Based on the Raman peak positions we prove that this tetragonal layer is stabilized by the high compressive stress and sub-stoichiometry level. Presence of the tetragonal phase located in the outer part of the scale have been confirmed, yet its Raman characteristics suggest a stress-free tetragonal phase, therefore different type of stabilization mechanism. Presented study suggest that its stabilization could be related to the lattice defects introduced by highstoichiometry of zirconia or presence of heterovalent cations.

Fe moments in the pressure-induced collapsed tetragonal phase of (Ca0.67Sr0.33) Fe2As2

NASA Astrophysics Data System (ADS)

Jeffries, Jason; Butch, Nicha; Bradley, Joseph; Xiao, Yuming; Chow, Paul; Saha, Shanta; Kirshenbaum, Kevin; Paglione, Johnpierre

2013-06-01

The tetragonal AEFe2As2 (AE =alkaline earth element) family of iron-based superconductors exhibits magnetic order at ambient pressure and low temperature. Under pressure, the magnetic order is suppressed, and an isostructural volume collapse is induced due to increased As-As bonding across the mirror plane of the structure. This collapsed tetragonal phase has been shown to support superconductivity under some conditions, and theoretical calculations suggest an unconventional origin. Theoretical calculations also reveal that enhanced As-As bonding and the magnitude of the Fe moments are correlated, suggesting that the Fe moments can be quenched in the collapsed tetragonal phase. Whether the Fe moments persist in the collapsed tetragonal phase has implications for the pairing mechanism of the observed, pressure-induced superconductivity in these compounds. We will present pressure- dependent x-ray emission spectroscopy (XES) measurements that probe the Fe moments through the volume collapse transition of (Ca0.67Sr0.33) Fe2As2. These measurements will be compared with previously reported phase diagrams that include superconductivity. Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the US Department of Energy (DOE), National Nuclear Security Administration under Contract No. DE-AC52-07NA27344.

Study of the transformation sequence on a high temperature martensitic transformation Ni-Mn-Ga-Co shape memory alloy

NASA Astrophysics Data System (ADS)

Recarte, V.; Pérez-Landazábal, J. I.; Sánchez-Alarcos, V.; Rodríguez-Velamazán, J. A.

2014-11-01

Ni-Mn-Ga alloys show the highest magnetic-field-induced strain among ferromagnetic shape memory alloys. A great effort is being done in this alloy system to increase the application temperature range. In this sense, the addition of small amounts of Cobalt to NiMnGa alloys has been proved to increase the MT temperatures through the increase of the electron per atom relation (e/a). In this work, the analysis of the crystal structure of the present phases and the phase transformations has been performed on a Ni-Mn-Ga-Co alloy by neutron diffraction measurements from 10 K to 673 K. The study has been completed by means of calorimetric and magnetic measurements. On cooling the alloy undergoes a martensitic transformation from a face centered cubic structure to a nonmodulated tetragonal martensite. The appearance of intermartensite transformations can be disregarded in the whole temperature range below the martensitic transformation. However, a jump in the unit-cell volume of the tetragonal martensite has been observed at 325 K. Since this temperature is close to the Curie temperature of the alloy both, the structural and magnetic contributions are taken into account to explain the results.

Evaluation of lens distortion errors in video-based motion analysis

NASA Technical Reports Server (NTRS)

Poliner, Jeffrey; Wilmington, Robert; Klute, Glenn K.; Micocci, Angelo

1993-01-01

In an effort to study lens distortion errors, a grid of points of known dimensions was constructed and videotaped using a standard and a wide-angle lens. Recorded images were played back on a VCR and stored on a personal computer. Using these stored images, two experiments were conducted. Errors were calculated as the difference in distance from the known coordinates of the points to the calculated coordinates. The purposes of this project were as follows: (1) to develop the methodology to evaluate errors introduced by lens distortion; (2) to quantify and compare errors introduced by use of both a 'standard' and a wide-angle lens; (3) to investigate techniques to minimize lens-induced errors; and (4) to determine the most effective use of calibration points when using a wide-angle lens with a significant amount of distortion. It was seen that when using a wide-angle lens, errors from lens distortion could be as high as 10 percent of the size of the entire field of view. Even with a standard lens, there was a small amount of lens distortion. It was also found that the choice of calibration points influenced the lens distortion error. By properly selecting the calibration points and avoidance of the outermost regions of a wide-angle lens, the error from lens distortion can be kept below approximately 0.5 percent with a standard lens and 1.5 percent with a wide-angle lens.

Strong-field tidal distortions of rotating black holes. III. Embeddings in hyperbolic three-space

NASA Astrophysics Data System (ADS)

Penna, Robert F.; Hughes, Scott A.; O'Sullivan, Stephen

2017-09-01

In previous work, we developed tools for quantifying the tidal distortion of a black hole's event horizon due to an orbiting companion. These tools use techniques which require large mass ratios (companion mass μ much smaller than black hole mass M ), but can be used for arbitrary bound orbits and for any black hole spin. We also showed how to visualize these distorted black holes by embedding their horizons in a global Euclidean three-space, E3. Such visualizations illustrate interesting and important information about horizon dynamics. Unfortunately, we could not visualize black holes with spin parameter a*>√{3 }/2 ≈0.866 : such holes cannot be globally embedded into E3. In this paper, we overcome this difficulty by showing how to embed the horizons of tidally distorted Kerr black holes in a hyperbolic three-space, H3. We use black hole perturbation theory to compute the Gaussian curvatures of tidally distorted event horizons, from which we build a two-dimensional metric of their distorted horizons. We develop a numerical method for embedding the tidally distorted horizons in H3. As an application, we give a sequence of embeddings into H3 of a tidally interacting black hole with spin a*=0.9999 . A small-amplitude, high-frequency oscillation seen in previous work shows up particularly clearly in these embeddings.

A design strategy for the use of vortex generators to manage inlet-engine distortion using computational fluid dynamics

NASA Technical Reports Server (NTRS)

Anderson, Bernhard H.; Levy, Ralph

1991-01-01

A reduced Navier-Stokes solution technique was successfully used to design vortex generator installations for the purpose of minimizing engine face distortion by restructuring the development of secondary flow that is induced in typical 3-D curved inlet ducts. The results indicate that there exists an optimum axial location for this installation of corotating vortex generators, and within this configuration, there exists a maximum spacing between generator blades above which the engine face distortion increases rapidly. Installed vortex generator performance, as measured by engine face circumferential distortion descriptors, is sensitive to Reynolds number and thereby the generator scale, i.e., the ratio of generator blade height to local boundary layer thickness. Installations of corotating vortex generators work well in terms of minimizing engine face distortion within a limited range of generator scales. Hence, the design of vortex generator installations is a point design, and all other conditions are off design. In general, the loss levels associated with a properly designed vortex generator installation are very small; thus, they represent a very good method to manage engine face distortion. This study also showed that the vortex strength, generator scale, and secondary flow field structure have a complicated and interrelated influence over engine face distortion, over and above the influence of the initial arrangement of generators.

Is it Possible to have the Similar Unit Cell in Crystals of Different form from the same Macromolecule? (A Case Study of Ribosome Crystals)

NASA Technical Reports Server (NTRS)

Karpova, E. A.; Rose, M. Franklin (Technical Monitor)

2000-01-01

Three different types of ribosome crystals were grown by the vapor diffusion technique in hanging drops as described in (1,2). The ribosome is a large asymmetric RNA-protein complex (2.3 million Da), which is protein syntheses machinery of the cell. In this poster we would like to discuss the features of ribosome crystallization. Ribosomes were purified from the thermophilic bacteria Thermus thermophilus by centrifugation (3). Three types of crystals (needle, flat tetragonal and tetragonal-like pyramid) can be grown from the same solution; furthermore, in the same drop using 10-15% 2-methyl-2,4- pentanediol as a precipitant. The crystals appeared in 5-48 hours. The crystals were stable and can co-exist in solution over long period of time. The kinetics of appearance of different crystal forms was different: first the needle crystals were grown, then the tetragonal, and finally the tetragonal pyramids. Later studies of the process of ribosome crystal growth depending on supersaturation showed that low supersaturation results in the appearance of tetragonal plates or tetragonal-like pyramids. An electron microscopy study, together with computer modeling, has shown that crystals of different forms have a high probability of having the same unit cell parameters. According to these experiments the following conclusion can be dranvn: the level of supersaturation of the macromolecule in a crystallizing solution is one of the major factors for forming three-dimensional crystals convenient for X-rays diffraction analysis. From the same macromolecule solution, crystals of different forms can be grown at approximately the same conditions by varying the concentration of macromolecule in the solution. Ion-macromolecule and water-macromolecule interactions, apparently, play the main role in the formation of the unit cell of the crystals.

Motion induced second order temperature and y-type anisotropies after the subtraction of linear dipole in the CMB maps

NASA Astrophysics Data System (ADS)

Sunyaev, Rashid A.; Khatri, Rishi

2013-03-01

y-type spectral distortions of the cosmic microwave background allow us to detect clusters and groups of galaxies, filaments of hot gas and the non-uniformities in the warm hot intergalactic medium. Several CMB experiments (on small areas of sky) and theoretical groups (for full sky) have recently published y-type distortion maps. We propose to search for two artificial hot spots in such y-type maps resulting from the incomplete subtraction of the effect of the motion induced dipole on the cosmic microwave background sky. This dipole introduces, at second order, additional temperature and y-distortion anisotropy on the sky of amplitude few μK which could potentially be measured by Planck HFI and Pixie experiments and can be used as a source of cross channel calibration by CMB experiments. This y-type distortion is present in every pixel and is not the result of averaging the whole sky. This distortion, calculated exactly from the known linear dipole, can be subtracted from the final y-type maps, if desired.

Motion induced second order temperature and y-type anisotropies after the subtraction of linear dipole in the CMB maps

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sunyaev, Rashid A.; Khatri, Rishi, E-mail: sunyaev@mpa-garching.mpg.de, E-mail: khatri@mpa-garching.mpg.de

2013-03-01

y-type spectral distortions of the cosmic microwave background allow us to detect clusters and groups of galaxies, filaments of hot gas and the non-uniformities in the warm hot intergalactic medium. Several CMB experiments (on small areas of sky) and theoretical groups (for full sky) have recently published y-type distortion maps. We propose to search for two artificial hot spots in such y-type maps resulting from the incomplete subtraction of the effect of the motion induced dipole on the cosmic microwave background sky. This dipole introduces, at second order, additional temperature and y-distortion anisotropy on the sky of amplitude few μKmore » which could potentially be measured by Planck HFI and Pixie experiments and can be used as a source of cross channel calibration by CMB experiments. This y-type distortion is present in every pixel and is not the result of averaging the whole sky. This distortion, calculated exactly from the known linear dipole, can be subtracted from the final y-type maps, if desired.« less

Temperature induced distortions in space telescope mirrors

NASA Technical Reports Server (NTRS)

Nied, H. F.; Rudmann, A. A.

1993-01-01

In this paper, it is illustrated how measured instantaneous coefficients of thermal expansion (CTE) can be accurately taken into account when modeling the structural behavior of space based optical systems. In particular, the importance of including CTE spatial variations in the analysis of optical elements is emphasized. A comparison is made between the CTE's of three optical materials commonly used in the construction of space mirrors (ULE, Zerodur, and beryllium). The overall impact that selection of any one of these materials has on thermal distortions is briefly discussed. As an example of how temperature dependent spatial variations in thermal strain can be accurately incorporated in the thermo-structural analysis of a precision optical system, a finite element model is developed, which is used to estimate the thermally induced distortions in the Hubble Space Telescope's (HST) primary mirror. In addition to the structural analysis, the optical aberrations due to thermally induced distortions are also examined. These calculations indicate that thermal distortions in HST's primary mirror contribute mainly to defocus error with a relatively small contribution to spherical aberration.

Anisotropic magnification distortion of the 3D galaxy correlation. II. Fourier and redshift space

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hui Lam; Department of Physics, Columbia University, New York, New York 10027; Institute of Theoretical Physics, Chinese University of Hong Kong

2008-03-15

In paper I of this series we discuss how magnification bias distorts the 3D correlation function by enhancing the observed correlation in the line-of-sight (LOS) orientation, especially on large scales. This lensing anisotropy is distinctive, making it possible to separately measure the galaxy-galaxy, galaxy-magnification and magnification-magnification correlations. Here we extend the discussion to the power spectrum and also to redshift space. In real space, pairs oriented close to the LOS direction are not protected against nonlinearity even if the pair separation is large; this is because nonlinear fluctuations can enter through gravitational lensing at a small transverse separation (or i.e.more » impact parameter). The situation in Fourier space is different: by focusing on a small wave number k, as is usually done, linearity is guaranteed because both the LOS and transverse wave numbers must be small. This is why magnification distortion of the galaxy correlation appears less severe in Fourier space. Nonetheless, the effect is non-negligible, especially for the transverse Fourier modes, and should be taken into account in interpreting precision measurements of the galaxy power spectrum, for instance those that focus on the baryon oscillations. The lensing induced anisotropy of the power spectrum has a shape that is distinct from the more well-known redshift space anisotropies due to peculiar motions and the Alcock-Paczynski effect. The lensing anisotropy is highly localized in Fourier space while redshift space distortions are more spread out. This means that one could separate the magnification bias component in real observations, implying that potentially it is possible to perform a gravitational lensing measurement without measuring galaxy shapes.« less

SU-E-J-205: Dose Distribution Differences Caused by System Related Geometric Distortion in MRI-Guided Radiation Treatment System

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, J; Yang, J; Wen, Z

2015-06-15

Purpose: MRI has superb soft tissue contrast but is also known for geometric distortions. The concerns and uncertainty about MRI’s geometric distortion have contributed to the hesitation of using only MRI for simulation in radiation therapy. There are two major categories of geometric distortion in MRI; system related and patient related. In this presentation, we studied the impact of system-related geometric distortion on dose distribution in a digital body phantom under an MR-Linac environment. Methods: Residual geometric distortion (after built-in geometric correction) was modeled based on phantom measurements of the system-related geometric distortions of a MRI scanner of a combinedmore » MR guided Radiation Therapy (MRgRT) system. A digital oval shaped phantom (40×25 cm) as well as one ellipsoid shaped tumor volume was created to simulate a simplified human body. The simulated tumor volume was positioned at several locations between the isocenter and the body surface. CT numbers in HUs that approximate soft tissue and tumor were assigned to the respective regions in the digital phantom. To study the effect of geometric distortion caused by system imperfections, an IMRT plan was optimized with the distorted image set with the B field. Dose distributions were re-calculated on the undistorted image set with the B field (as in MR-Linac). Results: The maximum discrepancies in both body contour and tumor boundary was less than 2 mm, which leads to small dose distribution change. For the target in the center, coverage was reduced from 98.8% (with distortion) to 98.2%; for the other peripheral target coverage was reduced from 98.4% to 95.9%. Conclusion: System related geometric distortions over the 40×25 area were within 2mm and the resulted dosimetric effects were minor for the two tumor locations in the phantom. Patient study will be needed for further investigation. The authors received a corporate research grant from Elekta.« less

Slow and fast light via SBS in optical fibers for short pulses and broadband pump

NASA Astrophysics Data System (ADS)

Kalosha, V. P.; Chen, Liang; Bao, Xiaoyi

2006-12-01

Slow-light effect via stimulated Brillouin scattering (SBS) in single-mode optical fibers was considered for short probe pulses of nanosecond duration relevant to Gb/s data streams. Unlike recent estimations of delay versus pump based on steady-state small-signal approximation we have used numerical solution of three-wave equations describing SBS for a realistic fiber length. Both regimes of small signal and pump depletion (gain saturation) were considered. The physical origin of Stokes pulse distortion is revealed which is related to excitation of long-living acoustic field behind the pulse and prevents effective delay control by pump power increase at cw pumping. We have shown different slope of the gain-dependent delay for different pulse durations. Spectrally broadened pumping by multiple cw components, frequency-modulated pump and pulse train were studied for short pulses which allow to obtain large delay and suppress pulse distortion. In the pump-depletion regime of pumping by pulse train, both pulse delay and distortion decrease with increasing pump, and the pulse achieves advancement.

Temperature-dependent electron paramagnetic resonance detect oxygen vacancy defects and Cr valence of tetragonal Ba(Ti1-xCrx)O3 ceramics

NASA Astrophysics Data System (ADS)

Han, Dan-Dan; Lu, Da-Yong; Meng, Fan-Ling; Yu, Xin-Yu

2018-03-01

Temperature-dependent electron paramagnetic resonance (EPR) study was employed to detect oxygen vacancy defects in the tetragonal Ba(Ti1-xCrx)O3 (x = 5%) ceramic for the first time. In the rhombohedral phase below -150 °C, an EPR signal at g = 1.955 appeared in the insulating Ba(Ti1-xCrx)O3 (x = 5%) ceramic with an electrical resistivity of 108 Ω cm and was assigned to ionized oxygen vacancy defects. Ba(Ti1-xCrx)O3 ceramics exhibited a tetragonal structure except Ba(Ti1-xCrx)O3 (x = 10%) with a tetragonal-hexagonal mixed phase and a first-order phase transition dielectric behavior (ε‧m > 11,000). Mixed valence Cr ions could coexist in ceramics, form CrTi‧-VOrad rad or CrTirad-TiTi‧ defect complexes and make no contribution to a dielectric peak shift towards low temperature.

[Interface compatibility between tooth-like yttria-stabilized tetragonal zirconia polycrystal by adding rare-earth oxide and Vita VM9 veneering porcelain].

PubMed

Gao, Yan; Zhang, Fu-qiang; He, Fan

2011-10-01

To evaluate the interface compatibility between tooth-like yttria-stabilized tetragonal zirconia polycrystal(Y-TZP) by adding rare-earth oxide and Vita VM9 veneering porcelain. Six kinds(S1,S2,S3,S4,S5,S6) of tooth-like yttria stabilized tetragonal zirconia polycrystal were made by introducing internal colorating technology to detect the thermal shock resistance and interface bonding strength with Vita VM9 Bsaedentin. Statistical analysis was performed using SAS6.12 software package. There was no gap between the layers via hot shocking test.The shear bonding strength between Y-TZP and VitaVM9 was higher and the value was (36.03±3.82) to (37.98±4.89) MPa. By adding rare-earth oxide to yttria-stabilized tetragonal zirconia polycrystal ,better compatibility between the layer (TZP and Vita VM9) can be formed which is of better interface integrate and available for clinical applications.

Thermodynamic analysis of the formation of tetragonal bainite in steels

NASA Astrophysics Data System (ADS)

Mirzayev, D. A.; Mirzoev, A. A.; Buldashev, I. V.; Okishev, K. Yu.

2017-06-01

In the articles of Bkhadeshia, a new class of high-strength steels based on the structure of carbidefree bainite with an enhanced carbon content has been developed. According to Bkhadeshia, the main factor responsible for the high solubility of carbon is the occurrence of a tetragonality of the bainite lattice. To check this effect, in this article, the theory of tetragonality of martensite of iron alloys developed by Zener and Khachaturyan was applied to bainite under the assumption that the precipitation of carbides is prohibited. Equations for the chemical potentials of carbon and iron in austenite and in tetragonal ferrite have been derived. The equilibrium of these phases has been considered, and the calculations of the boundary concentrations of carbon and iron at different temperatures (300-1000 K) and at different parameters of the deformation interaction λ0 have been performed. The rigorous calculations confirmed Bkhadeshia's hypothesis that the suppression of the carbide formation during the formation of bainite leads to an increase in the carbon solubility in the bcc phase.

Y-TZP zirconia regeneration firing: Microstructural and crystallographic changes after grinding.

PubMed

Ryan, Daniel Patrick Obelenis; Fais, Laiza Maria Grassi; Antonio, Selma Gutierrez; Hatanaka, Gabriel Rodrigues; Candido, Lucas Miguel; Pinelli, Ligia Antunes Pereira

2017-07-26

This study evaluated microstructural and crystallographic phase changes after grinding (G) and regeneration firing/anneling (R) of Y-TZP ceramics. Thirty five bars (Lava TM and Ice Zirkon) were divided: Y-TZP pre-sintered, control (C), regeneration firing (R), dry grinding (DG), dry grinding+regeneration firing (DGR), wet grinding (WG) and wet grinding+regeneration firing (WGR). Grinding was conducted using a diamond bur and annealing at 1,000°C. The microstructure was analyzed by SEM and the crystalline phases by X-ray diffraction (XRD). XRD showed that pre-sintered specimens contained tetragonal and monoclinic phases, while groups C and R showed tetragonal, cubic and monoclinic phases. After grinding, the cubic phase was eliminated in all groups. Annealing (DGR and WGR) resulted in only tetragonal phase. SEM showed semi-circular cracks after grinding and homogenization of particles after annealing. After grinding, surfaces show tetragonal and monoclinic phases and R can be assumed to be necessary prior to porcelain layering when grinding is performed.

Pressure induced phase transitions in ceramic compounds containing tetragonal zirconia

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sparks, R.G.; Pfeiffer, G.; Paesler, M.A.

Stabilized tetragonal zirconia compounds exhibit a transformation toughening process in which stress applied to the material induces a crystallographic phase transition. The phase transition is accompanied by a volume expansion in the stressed region thereby dissipating stress and increasing the fracture strength of the material. The hydrostatic component of the stress required to induce the phase transition can be investigated by the use of a high pressure technique in combination with Micro-Raman spectroscopy. The intensity of Raman lines characteristic for the crystallographic phases can be used to calculate the amount of material that has undergone the transition as a functionmore » of pressure. It was found that pressures on the order of 2-5 kBar were sufficient to produce an almost complete transition from the original tetragonal to the less dense monoclinic phase; while a further increase in pressure caused a gradual reversal of the transition back to the original tetragonal structure.« less

Magnetic dipole interactions in crystals

NASA Astrophysics Data System (ADS)

Johnston, David C.

2016-01-01

The influence of magnetic dipole interactions (MDIs) on the magnetic properties of local-moment Heisenberg spin systems is investigated. A general formulation is presented for calculating the eigenvalues λ and eigenvectors μ ̂ of the MDI tensor of the magnetic dipoles in a line (one dimension, 1D), within a circle (2D) or a sphere (3D) of radius r surrounding a given moment μ⃗i for given magnetic propagation vectors k for collinear and coplanar noncollinear magnetic structures on both Bravais and non-Bravais spin lattices. Results are calculated for collinear ordering on 1D chains, 2D square and simple-hexagonal (triangular) Bravais lattices, 2D honeycomb and kagomé non-Bravais lattices, and 3D cubic Bravais lattices. The λ and μ ̂ values are compared with previously reported results. Calculations for collinear ordering on 3D simple tetragonal, body-centered tetragonal, and stacked triangular and honeycomb lattices are presented for c /a ratios from 0.5 to 3 in both graphical and tabular form to facilitate comparison of experimentally determined easy axes of ordering on these Bravais lattices with the predictions for MDIs. Comparisons with the easy axes measured for several illustrative collinear antiferromagnets (AFMs) are given. The calculations are extended to the cycloidal noncollinear 120∘ AFM ordering on the triangular lattice where λ is found to be the same as for collinear AFM ordering with the same k. The angular orientation of the ordered moments in the noncollinear coplanar AFM structure of GdB4 with a distorted stacked 3D Shastry-Sutherland spin-lattice geometry is calculated and found to be in disagreement with experimental observations, indicating the presence of another source of anisotropy. Similar calculations for the undistorted 2D and stacked 3D Shastry-Sutherland lattices are reported. The thermodynamics of dipolar magnets are calculated using the Weiss molecular field theory for quantum spins, including the magnetic transition temperature Tm and the ordered moment, magnetic heat capacity, and anisotropic magnetic susceptibility χ versus temperature T . The anisotropic Weiss temperature θp in the Curie-Weiss law for T >Tm is calculated. A quantitative study of the competition between FM and AFM ordering on cubic Bravais lattices versus the demagnetization factor in the absence of FM domain effects is presented. The contributions of Heisenberg exchange interactions and of the MDIs to Tm and to θp are found to be additive, which simplifies analysis of experimental data. Some properties in the magnetically-ordered state versus T are presented, including the ordered moment and magnetic heat capacity and, for AFMs, the dipolar anisotropy of the free energy and the perpendicular critical field. The anisotropic χ for dipolar AFMs is calculated both above and below the Néel temperature TN and the results are illustrated for a simple tetragonal lattice with c /a >1 , c /a =1 (cubic), and c /a <1 , where a change in sign of the χ anisotropy is found at c /a =1 . Finally, following the early work of Keffer [Phys. Rev. 87, 608 (1952), 10.1103/PhysRev.87.608], the dipolar anisotropy of χ above TN=69 K of the prototype collinear Heisenberg-exchange-coupled tetragonal compound MnF2 is calculated and found to be in excellent agreement with experimental single-crystal literature data above 130 K, where the smoothly increasing deviation of the experimental data from the theory on cooling from 130 K to TN is deduced to arise from dynamic short-range collinear c -axis AFM ordering in this temperature range driven by the exchange interactions.

Pressure-induced phase transitions and correlation between structure and superconductivity in iron-based superconductor Ce(O(0.84)F(0.16))FeAs.

PubMed

Zhao, Jinggeng; Liu, Haozhe; Ehm, Lars; Dong, Dawei; Chen, Zhiqiang; Liu, Qingqing; Hu, Wanzheng; Wang, Nanlin; Jin, Changqing

2013-07-15

High-pressure angle-dispersive X-ray diffraction experiments on iron-based superconductor Ce(O(0.84)F(0.16))FeAs were performed up to 54.9 GPa at room temperature. A tetragonal to tetragonal isostructural phase transition starts at about 13.9 GPa, and a new high-pressure phase has been found above 33.8 GPa. At pressures above 19.9 GPa, Ce(O(0.84)F(0.16))FeAs completely transforms to a high-pressure tetragonal phase, which remains in the same tetragonal structure with a larger a-axis and smaller c-axis than those of the low-pressure tetragonal phase. The structure analysis shows a discontinuity in the pressure dependences of the Fe-As and Ce-(O, F) bond distances, as well as the As-Fe-As and Ce-(O, F)-Ce bond angles in the transition region, which correlates with the change in T(c) of this compound upon compression. The isostructural phase transition in Ce(O(0.84)F(0.16))FeAs leads to a drastic drop in the superconducting transition temperature T(c) and restricts the superconductivity at low temperature. For the 1111-type iron-based superconductors, the structure evolution and following superconductivity changes under compression are related to the radius of lanthanide cations in the charge reservoir layer.

Structural crossover from nonmodulated to long-period modulated tetragonal phase and anomalous change in ferroelectric properties in the lead-free piezoelectric N a1 /2B i1 /2Ti O3-BaTi O3

NASA Astrophysics Data System (ADS)

Rao, Badari Narayana; Khatua, Dipak Kumar; Garg, Rohini; Senyshyn, Anatoliy; Ranjan, Rajeev

2015-06-01

The highly complex structure-property interrelationship in the lead-free piezoelectric (x )N a1 /2B i1 /2Ti O3- (1 -x ) BaTi O3 is a subject of considerable contemporary debate. Using comprehensive x-ray, neutron diffraction, dielectric, and ferroelectric studies, we have shown the existence of a new criticality in this system at x =0.80 , i.e., well within the conventional tetragonal phase field. This criticality manifests as a nonmonotonic variation of the tetragonality and coercivity and is shown to be associated with a crossover from a nonmodulated tetragonal phase (for x <0.8 ) to a long-period modulated tetragonal phase (for x >0.80 ). It is shown that the stabilization of long-period modulation introduces a characteristic depolarization temperature in the system. While differing qualitatively from the two-phase model often suggested for the critical compositions of this system, our results support the view with regard to the tendency in perovskites to stabilize long-period modulated structures as a result of complex interplay of antiferrodistortive modes [Bellaiche and Iniguez, Phys. Rev. B 88, 014104 (2013), 10.1103/PhysRevB.88.014104; Prosandeev, Wang, Ren, Iniguez, ands Bellaiche, Adv. Funct. Mater. 23, 234 (2013), 10.1002/adfm.201201467].

Microstructure and mechanical properties of bulk and plasma-sprayed y2O3-partially stabilized zirconia

NASA Technical Reports Server (NTRS)

Valentine, P. G.; Maier, R. D.

1980-01-01

Bulk 8.0 weight percent yttria partially stabilied zirconia (PSZ) was studied by light microscopy, transmission electron microscopy, X-ray analysis, microhardness testing, and fracture toughness testing. The as received PSZ contained spheroidal and grain boundary precipitates up to 4 micrometers in size. Spheroids up to 1.26 micrometers were metastable tetragonal; large spheroids were monoclinic. Grinding the PSZ into powder did not cause a significant amount of tetragonal to transform to monoclinic. This indicates that transformation toughness is not a significant mechanism in PSZ. Aging the PSZ at 1500 C caused the fine tetragonal precipitates to grow from 0.06 to 0.12 micrometers, in 250 minutes. A peak hardness of 1400 kg/sq mm was attained after 50 minutes. Solution annealing and quenching the as received PSZ eliminated the large precipitates, but fine tetragonal precipitates reformed on quenching. Aging at 1500 C caused the fine 0.02 micrometers tetragonal precipitates to grow into plates about 0.10 by 0.50 micrometers. A peak hardness of 1517 kg/sq mm was obtained after 250 minutes. On further aging, monoclinic percipitates formed along grain boundaries. The fracture toughness of the aged and unaged solution annealed and quenched PSZ was found to be between 2 and 3 MN /square root of m cubed. This range of fracture toughness is consistent with PSZ's that do not undergo transformation toughening.

The Durham/UKST Galaxy Redshift Survey - VII. Redshift-space distortions in the power spectrum

NASA Astrophysics Data System (ADS)

Outram, P. J.; Hoyle, Fiona; Shanks, T.

2001-03-01

We investigate the effect of redshift-space distortions in the power spectrum parallel and perpendicular to the line of sight of the observer, PS(k∥,k⊥), using the optically selected Durham/UKST Galaxy Redshift Survey. On small, non-linear scales anisotropy in the power spectrum is dominated by the galaxy velocity dispersion; the `Finger of God' effect. On larger, linear scales coherent peculiar velocities caused by the infall of galaxies into overdense regions are the main cause of anisotropy. According to gravitational instability theory these distortions depend only on the density and bias parameters via β~Ωm0.6b. Geometrical distortions also occur if the wrong cosmology is assumed, although these would be relatively small given the low redshift of the survey. To quantify these effects, we assume the real-space power spectrum of the APM Galaxy Survey, and fit a simple model for the redshift-space and geometrical distortions. Assuming a flat Ωm=1 universe, we find values for the one-dimensional pairwise velocity dispersion of σp=410+/-170kms-1, and β=0.38+/-0.17. An open Ωm=0.3, and a flat Ωm=0.3, ΩΛ=0.7 universe yield σp=420kms-1, β=0.40, and σp=440kms-1, β=0.45, respectively, with comparable errors. These results are consistent with estimates using the two-point galaxy correlation function, ξ(σ,π), and favour either a low-density universe with Ωm~0.3 if galaxies trace the underlying mass distribution, or a bias factor of b~2.5 if Ωm=1.

Compensation for the orbital angular momentum of a vortex beam in turbulent atmosphere by adaptive optics

NASA Astrophysics Data System (ADS)

Li, Nan; Chu, Xiuxiang; Zhang, Pengfei; Feng, Xiaoxing; Fan, ChengYu; Qiao, Chunhong

2018-01-01

A method which can be used to compensate for a distorted orbital angular momentum and wavefront of a beam in atmospheric turbulence, simultaneously, has been proposed. To confirm the validity of the method, an experimental setup for up-link propagation of a vortex beam in a turbulent atmosphere has been simulated. Simulation results show that both of the distorted orbital angular momentum and the distorted wavefront of a beam due to turbulence can be compensated by an adaptive optics system with the help of a cooperative beacon at satellite. However, when the number of the lenslet of wavefront sensor (WFS) and the actuators of the deform mirror (DM) is small, satisfactory results cannot be obtained.

Comparison of Engine/Inlet Distortion Measurements with MEMS and ESP Pressure Sensors

NASA Technical Reports Server (NTRS)

Soto, Hector L.; Hernandez, Corey D.

2004-01-01

A study of active-flow control in a small-scale boundary layer ingestion inlet was conducted at the NASA Langley Basic Aerodynamic Research Tunnel (BART). Forty MEMS pressure sensors, in a rake style configuration, were used to examine both the mean (DC) and high frequency (AC) components of the total pressure across the inlet/engine interface plane. The mean component was acquired and used to calculate pressure distortion. The AC component was acquired separately, at a high sampling rate, and is used to study the unsteady effects of the active-flow control. An identical total pressure rake, utilizing an Electronically Scanned Pressure (ESP) system, was also used to calculate distortion; a comparison of the results obtained using the two rakes is presented.

La 3+ doping of the Sr 2CoWO 6 double perovskite: A structural and magnetic study

NASA Astrophysics Data System (ADS)

López, C. A.; Viola, M. C.; Pedregosa, J. C.; Carbonio, R. E.; Sánchez, R. D.; Fernández-Díaz, M. T.

2008-11-01

La-doped Sr 2CoWO 6 double perovskites have been prepared in air in polycrystalline form by solid-state reaction. These materials have been studied by X-ray powder diffraction (XRPD), neutron powder diffraction (NPD) and magnetic susceptibility. The structural refinement was performed from combined XRPD and NPD data (D2B instrument, λ=1.594 Å). At room temperature, the replacement of Sr 2+ by La 3+ induces a change of the tetragonal structure, space group I4/ m of the undoped Sr 2CoWO 6 into the distorted monoclinic crystal structure, space group P2 1/ n, Z=2. The structure of La-doped phases contains alternating CoO 6 and (Co/W)O 6 octahedra, almost fully ordered. On the other hand, the replacement of Sr 2+ by La 3+ induces a partial replacement of W 6+ by Co 2+ into the B sites, i.e. Sr 2-xLa xCoW 1-yCo yO 6 ( y= x/4) with segregation of SrWO 4. Magnetic and neutron diffraction measurements indicate an antiferromagnetic ordering below TN=24 K independently of the La-substitution.

Strain detection in crystalline heterostructures using bidimensional blocking patterns of channelled particles

NASA Astrophysics Data System (ADS)

Redondo-Cubero, A.; David-Bosne, E.; Wahl, U.; Miranda, P.; da Silva, M. R.; Correia, J. G.; Lorenz, K.

2018-03-01

Strain is a critical parameter affecting the growth and the performance of many semiconductor systems but, at the same time, the accurate determination of strain profiles in heterostructures can be challenging, especially at the nanoscale. Ion channelling/blocking is a powerful technique for the detection of the strain state of thin films, normally carried out through angular scans with conventional particle detectors. Here we report the novel application of position sensitive detectors for the evaluation of the strain in a series of AlInN/GaN heterostructures with different compositions and thicknesses. The tetragonal strain is varied from compressive to tensile and analysed through bidimensional blocking patterns. The results demonstrate that strain can be correctly quantified when compared to Monte Carlo channelling simulations, which are essential because of the presence of ion steering effects at the interface between the layer and the substrate. Despite this physical limitation caused by ion steering, our results show that full bidimensional patterns can be applied to detect fingerprints and enhance the accuracy for most critical cases, in which the angular shift associated to the lattice distortion is below the critical angle for channelling.

Copper(II) complexes as catalyst for the aerobic oxidation of o-phenylenediamine to 2,3-diaminophenazine

NASA Astrophysics Data System (ADS)

Khattar, Raghvi; Yadav, Anjana; Mathur, Pavan

2015-05-01

Two new mononuclear copper(II) complexes [Cu (L) (NO3)2] (1) and [Cu (L) Br2] (2) where (L = bis(1-(pyridin-2-ylmethyl)-benzimidazol-2-ylmethyl)ether) are synthesized and characterized by single-crystal X-ray diffraction analysis, elemental analysis, UV-Visible, IR spectroscopy, EPR and cyclic voltammetry. The complexes exhibit different coordination structures; the E1/2 value of the complex (1) is found to be relatively more cathodic than that of complex (2). X-band EPR spectra at low temperature in DMF supports a tetragonally distorted complex (1) while complex (2) shows three different g values suggesting a rhombic geometry. These complexes were utilized as a catalyst for the aerobic oxidation of o-phenylenediamine to 2,3-diaminophenazine assisted by molecular oxygen. The initial rate of reaction is dependent on the concentration of Cu(II) complex as well as substrate, and was found to be higher for the nitrate bound complex, while presence of acetate anion acts as a mild inhibitor of the reaction, as it is likely to pick up protons generated during the course of reaction. The inhibition suggests that the generated protons are further required in another important catalytic step.

Octahedral tilting instabilities in inorganic halide perovskites

NASA Astrophysics Data System (ADS)

Bechtel, Jonathon S.; Van der Ven, Anton

2018-02-01

Dynamic instabilities, stabilized by anharmonic interactions in cubic and tetragonal halide perovskites at high temperature, play a role in the electronic structure and optoelectronic properties of halide perovskites. In particular, inorganic and hybrid perovskite materials undergo structural phase transitions associated with octahedral tilts of the metal-halide octahedra. We investigate the structural instabilities present in inorganic Cs M X3 perovskites with Pb or Sn on the metal site and Br or I on the X site. Defining primary order parameters in terms of symmetry-adapted collective displacement modes and secondary order parameters in terms of symmetrized Hencky strain components, we unravel the coupling between octahedral tilt modes and macroscopic strains as well as the role of A -site displacements in perovskite phase stability. Symmetry-allowed secondary strain order parameters are enumerated for the 14 unique perovskite tilt systems. Using first-principles calculations to explore the Born-Oppenheimer energy surface in terms of symmetrized order parameters, we find coupling between octahedral tilting and A -site displacements is necessary to stabilize P n m a ground states. Additionally, we show that the relative stability of an inorganic halide perovskite tilt system correlates with the volume decrease from the high-symmetry cubic phase to the low-symmetry distorted phase.

Crystal structure, molecular docking, and biological activity of the zinc complexes with 2-thenoyltrifluoroacetone and N-donor heterocyclic ligands

NASA Astrophysics Data System (ADS)

Eshaghi Malekshah, Rahime; Salehi, Mehdi; Kubicki, Maciej; Khaleghian, Ali

2017-12-01

Two novel mononuclear complexes, [Zn (TTA) (bipy)Cl] (1) and [Zn (TTA) (phen)Cl] (2) (TTA = 4,4,4-Trifluoro-1-(2-furyl)-1,3-butanedione, phen = 1,10-phenanthroline and bipy 2, 2ʹ-bipyridine), were synthesized and fully characterized by elemental analyses, 1H NMR, UV-Vis, FTIR spectroscopy, and conductivity measurements. The crystal structures of these two mono-nuclear zinc (II) complexes were determined by X-ray single-crystal diffraction. The result of X-ray diffraction analyses revealed that both complexes have distorted tetragonal-pyramid structures. In MTT cytotoxicity studies, these Zn (II) complexes exhibited antitumor activity against MCF-7 and MKN-45 cell lines. It was also found that the proliferation rate of MCF-7 and MKN-45 cells decreased after treatment with the above-mentioned complexes. In addition, the apoptosis-inducing activity was assessed by AO/EB (Acridine Orange/Ethidium bromide) staining assay and found that they have the potential to act as effective metal-based anticancer drugs. Finally, the molecular docking studies showed that complex 2 strongly binds through minor groove with DNA by relative binding energy -7.33 kcal mol-1.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaur, Maninder; McCloy, John S.; Kukkadapu, Ravi

Two sizes of iron/iron-oxide (Fe/Fe-oxide) nanoclusters (NCs) of 10 nm and 35 nm diameters were prepared using a cluster deposition technique. Both these NCs displayed XRD peaks due to body-centered cubic (bcc) Fe0 and magnetite-like phase. Mossbauer spectroscopy (MS) measurements: a) confirmed the core-shell nature of the NCs, b) the Fe-oxide shell to be nanocrystalline and partially oxidized, and c) the Fe-oxide spins are significantly canted. In addition to the bcc Fe and magnetite-like phases, a phase similar to tetragonal σ-Fe-Cr (8% Cr) was CLEARLY evident in the larger NC, based on X-ray diffraction. Origin of the tetragonallike phase inmore » the larger NC was not clear but could be due to significant distortion of the Fe0 core lattice planes; subtle peaks due to this phase were also apparent in the smaller NC. Unambiguous evidence for the presence of such a phase, however, was not clear from MS, X-ray photoelectron spectroscopy, vibrating sample magnetometry, X-ray magnetic circular dichroism, nor transmission electron microscopy. To our knowledge, this is the first report of tetragonallike phase in the Fe/Fe-oxide core-shell systems.« less

Compositional and strain analysis of In(Ga)N/GaN short period superlattices

NASA Astrophysics Data System (ADS)

Dimitrakopulos, G. P.; Vasileiadis, I. G.; Bazioti, C.; Smalc-Koziorowska, J.; Kret, S.; Dimakis, E.; Florini, N.; Kehagias, Th.; Suski, T.; Karakostas, Th.; Moustakas, T. D.; Komninou, Ph.

2018-01-01

Extensive high resolution transmission and scanning transmission electron microscopy observations were performed in In(Ga)N/GaN multi-quantum well short period superlattices comprising two-dimensional quantum wells (QWs) of nominal thicknesses 1, 2, and 4 monolayers (MLs) in order to obtain a correlation between their average composition, geometry, and strain. The high angle annular dark field Z-contrast observations were quantified for such layers, regarding the indium content of the QWs, and were correlated to their strain state using peak finding and geometrical phase analysis. Image simulations taking into thorough account the experimental imaging conditions were employed in order to associate the observed Z-contrast to the indium content. Energetically relaxed supercells calculated with a Tersoff empirical interatomic potential were used as the input for such simulations. We found a deviation from the tetragonal distortion prescribed by continuum elasticity for thin films, i.e., the strain in the relaxed cells was lower than expected for the case of 1 ML QWs. In all samples, the QW thickness and strain were confined in up to 2 ML with possible indium enrichment of the immediately abutting MLs. The average composition of the QWs was quantified in the form of alloy content.

Structural insight of the charge-ordering phenomena in manganites

NASA Astrophysics Data System (ADS)

Garcia, Joaquin

2005-03-01

Recent experiments using x-ray absorption spectroscopy (XAS) and x-ray resonant scattering (XRS) techniques show that the conventional description of the so-called charge ordering phases of manganites in terms of Mn^3+/Mn^4+ ionic ordering is far from reality. I present here the XRS study of the low temperature phase of Nd0.5Sr0.5MnO3 manganite. Strong resonances are observed in the energy dependent spectra of (300), (030) and (05/20) reflections. Their azimuthal and polarization dependencies are well explained by the anisotropy of the local geometrical structure. Two different Mn sites were found. One of them is surrounded by a tetragonal distorted oxygen octahedron, whereas the other site has a nearly regular octahedral environment. The charge separation between the intermediate valence states is less than 0.2 e-. The analysis performed resolves some of the apparent contradictions with previous XRS and XAS experiments in manganites. These results joined to those recently obtained on the Verwey transition in magnetite indicate that the electronic states in transition-metal oxides need to be described in terms of band states instead of localized ones. Colaborators: G. Sub'ias, J. Blasco, M. G. Proietti, M. S'anchez and J. Herrero-Martin

Assessment of role of iron ions on the physical and spectroscopic properties of multi-component Na2O-PbO-Bi2O3-SiO2 glass ceramics

NASA Astrophysics Data System (ADS)

Rao, M. V. Sambasiva; Kumar, A. Suneel; Ram, G. Chinna; Tirupataiah, Ch.; Rao, D. Krishna

2018-01-01

Multi-component glass ceramics composition Na2O-PbO-Bi2O3-SiO2 doped with different concentrations of Fe2O3 as nucleating agent were characterised by XRD, SEM (scanning electron microscope) and DTA (differential thermal analysis) techniques. Optical absorption, EPR, FTIR and Raman studies are also carried out on these glass ceramics. Absorption bands observed at about 457, 489, 678 and 820 nm are the characteristics of Fe3+ ions whereas the band observed at about 964 nm is due to Fe2+ ions. EPR studies suggested that Fe3+ ions entered in the lattice as tetragonally distorted octahedral symmetry or rhombic sites at low concentration of Fe2O3, whereas at higher concentration of Fe2O3 (beyond 1 mol%), the super exchange type of interactions between multivalency iron ions begin to dominate. FTIR and Raman spectra have revealed the behaviour of various structural units in the glass ceramic matrix. The analysis of these spectroscopic studies indicates that iron ions do exist in Fe3+ and Fe2+ state.

Perspectives of disproportionation driven superconductivity in strongly correlated 3d compounds.

PubMed

Moskvin, A S

2013-02-27

Disproportionation in 3d compounds can give rise to an unconventional electron-hole Bose liquid with a very rich phase diagram, from a Bose metal, to a charge ordering insulator and an inhomogeneous Bose-superfluid. Optimal conditions for disproportionation driven high-T(c) superconductivity are shown to be realized only for several Jahn-Teller d(n) configurations that permit the formation of well defined local composite bosons. These are the high-spin d(4), low-spin d(7), and d(9) configurations given the octahedral crystal field, and the d(1), high-spin d(6) configurations given the tetrahedral crystal field. The disproportionation reaction has a peculiar 'anti-Jahn-Teller' character lifting the bare orbital degeneracy. Superconductivity in the d(4) and d(6) systems at variance with d(1), d(7), and d(9) systems implies unavoidable coexistence of the spin-triplet composite bosons and the magnetic lattice. We argue that unconventional high-T(c) superconductivity, observed in quasi-2d cuprates with tetragonally distorted CuO(6) octahedra and iron-based layered pnictides/chalcogenides with tetrahedrally coordinated Fe(2+) ions presents a key argument to support the fact that the disproportionation scenario is at work in these compounds.

Photoemission properties of Eu-doped Zr1- x Ce x O2 (x = 0-0.2) nanoparticles prepared by hydrothermal method

NASA Astrophysics Data System (ADS)

Ozawa, Masakuni; Matsumoto, Masashi; Hattori, Masatomo

2018-01-01

Photoluminescent Eu-doped ZrO2 and Zr1- x Ce x O2 (x = 0-0.2) nanoparticles were prepared by a hydrothermal method. X-ray diffraction and Raman spectra indicated the formation of tetragonal crystals of ZrO2 and its solid solutions with a grain size of less than 10 nm diameter after heat treatment at 400 °C. The photoemission spectra of Zr1- x Ce x O2:Eu3+ nanocrystalline samples showed the typical emission of Eu3+ ions assigned to 5D0 → 7F1 (590 nm) and 5D0 → 7F2 (610 nm) transitions and additional emissions of 5D0 → 7F J with higher J of 3-5. Increasing the CeO2 concentration reduced the emission intensity, and the emission peak shift was affected by a local lattice distortion, i.e., CeO2 concentration. The present study provided fundamental knowledge that is expected to enable the fabrication of ZrO2-based nanocrystal phosphor materials and a measure for controlling the emission peak shift and intensity in oxide fluorite-based phosphor.

Au3+ ion implantation on FTO coated glasses: Effect on structural, electrical, optical and phonon properties

NASA Astrophysics Data System (ADS)

Sahu, Bindu; Dey, Ranajit; Bajpai, P. K.

2017-06-01

Effects of 11.00 MeV Au3+ ions implanted in FTO coated (thickness ≈300 nm) silicate glasses on structural, electrical optical and phonon behavior have been explored. It has been observed that metal clustering near the surface and sub-surface region below glass-FTO interface changes electrical and optical properties significantly. Ion implantation does not affect the crystalline structure of the coated films; however, the unit cell volume decreases with increase in fluence and the tetragonal distortion (c/a ratio) also decreases systematically in the implanted samples. The sheet resistivity of the films increases from 11 × 10-5 ohm-cm (in pristine) to 7.5 × 10-4 ohm-cm for highest ion beam fluence ≈1015 ions/cm2. The optical absorption decreases with increasing fluence whereas, the optical transmittance as well as reflectance increases with increasing fluence. The Raman spectra are observed at ∼530 cm-1 and ∼1103 cm-1 in pristine sample. The broad band at 530 cm-1 shifts towards higher wave number in the irradiated samples. This may be correlated with increased disorder and strain relaxation in the samples as a result of ion beam irradiation.

Local structures of the tetragonal Gd3 -VM and Gd3 -Li centers in perovskite fluorides

NASA Astrophysics Data System (ADS)

Zheng, W. C.

The zero-field splittings b20 of the tetragonal Gd3+-VM and Gd3+-Li+ centers for Gd3+ ions in fluoroperovskite crystals have been studied on the basis of the superposition model in which the value of t2

Thermodynamic theory of intrinsic finite-size effects in PbTiO3 nanocrystals. I. Nanoparticle size-dependent tetragonal phase stability

NASA Astrophysics Data System (ADS)

Akdogan, E. K.; Safari, A.

2007-03-01

We propose a phenomenological intrinsic finite-size effect model for single domain, mechanically free, and surface charge compensated ΔG-P ⃗s-ξ space, which describes the decrease in tetragonal phase stability with decreasing ξ rigorously.

Reduction of intensity variations on the absorbers of ideal flux concentrators

NASA Technical Reports Server (NTRS)

Greenman, P.

1980-01-01

Large nonuniformities occur in the instantaneous distribution of flux on the absorber of an ideal light concentrator when it is illuminated by a point source such as the sun. These nonuniformities may be reduced by texturing the reflecting surface with small distortions. Such distortions will also be effective if used in the primary reflector of a two-stage concentrator. Data on a model compound parabolic concentrator are presented. The suitability of such concentrators for use by spacecraft is mentioned.

Effect of intracrystalline water on longitudinal sound velocity in tetragonal hen-egg-white lysozyme crystals.

PubMed

Tachibana, M; Koizumi, H; Kojima, K

2004-05-01

Longitudinal sound velocity of tetragonal hen-egg-white (HEW) lysozyme crystals was measured during air drying by ultrasonic pulseecho method. The sound velocity increases with exposure to open air and approaches a constant value. The maximum value is approximately 2900 m/s that is about 1.6 times as much as that of original one before drying. In addition, the sound velocity clearly recovers to original one after immersing the dried crystal in solution. Therefore, the sound velocity in tetragonal HEW lysozyme crystals can be reversibly changed due to dehydration and rehydration. These changes in sound velocity are discussed in the light of water-mediated intramolecular and intermolecular interactions in the crystals.

Effect of intracrystalline water on longitudinal sound velocity in tetragonal hen-egg-white lysozyme crystals

NASA Astrophysics Data System (ADS)

Tachibana, M.; Koizumi, H.; Kojima, K.

2004-05-01

Longitudinal sound velocity of tetragonal hen-egg-white (HEW) lysozyme crystals was measured during air drying by ultrasonic pulseecho method. The sound velocity increases with exposure to open air and approaches a constant value. The maximum value is ˜2900 m/s that is about 1.6 times as much as that of original one before drying. In addition, the sound velocity clearly recovers to original one after immersing the dried crystal in solution. Therefore, the sound velocity in tetragonal HEW lysozyme crystals can be reversibly changed due to dehydration and rehydration. These changes in sound velocity are discussed in the light of water-mediated intramolecular and intermolecular interactions in the crystals.

Redshift Space Distortion on the Small Scale Clustering of Structure

NASA Astrophysics Data System (ADS)

Park, Hyunbae; Sabiu, Cristiano; Li, Xiao-dong; Park, Changbom; Kim, Juhan

2018-01-01

The positions of galaxies in comoving Cartesian space varies under different cosmological parameter choices, inducing a redshift-dependent scaling in the galaxy distribution. The shape of the two-point correlation of galaxies exhibits a significant redshift evolution when the galaxy sample is analyzed under a cosmology differing from the true, simulated one. In our previous works, we can made use of this geometrical distortion to constrain the values of cosmological parameters governing the expansion history of the universe. This current work is a continuation of our previous works as a strategy to constrain cosmological parameters using redshift-invariant physical quantities. We now aim to understand the redshift evolution of the full shape of the small scale, anisotropic galaxy clustering and give a firmer theoretical footing to our previous works.

Electron Microscopic Study of the Structure of Tetragonal Martensite in In-4.5% Cd Alloy

NASA Astrophysics Data System (ADS)

Khlebnikova, Yu. V.; Egorova, L. Yu.; Rodionov, D. P.

2018-04-01

In this work, the formation of a packet structure composed of colonies of lamellar plates separated by twin boundary {101}fct in In-4.5 wt % Cd alloy upon cooling below the fcc → fct martensitic transition temperature has been shown using the methods of metallography, X-ray diffraction, transmission electron microscopy, and EBSD analysis. Two neighboring lamellae differ from each other by the direction of their tetragonality axes. Using EBSD analysis, it has been established that neighboring packets always contain three types of tetragonal martensite lamellae, which are in twin positions and differ from each other by the direction of their tetragonality axes. In turn, each martensite lamella consists of a set of smaller lamellae, which are in twin positions. After the cycle of fct → fcc → fct transitions, the alloy recrystallizes with a decrease in the grain size by several times compared with the initial structure such that the size of packets and the length and width of martensitic lamellae in a packet correlate with a change in the size of an alloy grain.

Continuous-wave lasing in an organic-inorganic lead halide perovskite semiconductor

NASA Astrophysics Data System (ADS)

Jia, Yufei; Kerner, Ross A.; Grede, Alex J.; Rand, Barry P.; Giebink, Noel C.

2017-12-01

Hybrid organic-inorganic perovskites have emerged as promising gain media for tunable, solution-processed semiconductor lasers. However, continuous-wave operation has not been achieved so far1-3. Here, we demonstrate that optically pumped continuous-wave lasing can be sustained above threshold excitation intensities of 17 kW cm-2 for over an hour in methylammonium lead iodide (MAPbI3) distributed feedback lasers that are maintained below the MAPbI3 tetragonal-to-orthorhombic phase transition temperature of T ≈ 160 K. In contrast with the lasing death phenomenon that occurs for pure tetragonal-phase MAPbI3 at T > 160 K (ref. 4), we find that continuous-wave gain becomes possible at T ≈ 100 K from tetragonal-phase inclusions that are photogenerated by the pump within the normally existing, larger-bandgap orthorhombic host matrix. In this mixed-phase system, the tetragonal inclusions function as carrier recombination sinks that reduce the transparency threshold, in loose analogy to inorganic semiconductor quantum wells, and may serve as a model for engineering improved perovskite gain media.

Attitude May Be Everything, But Is Everything an Attitude? Cognitive Distortions May Not Be Evaluations of Rape.

PubMed

Nunes, Kevin L; Hermann, Chantal A; White, Kristen; Pettersen, Cathrine; Bumby, Kurt

2018-02-01

Cognitive distortions are often referred to as attitudes toward rape in theory, research, and clinical practice pertaining to sexual aggression. In the social-psychological literature, however, attitudes are typically defined as evaluations; thus, in this context, attitudes toward rape are considered evaluations of rape (e.g., rape is negative vs. positive). The purpose of the current study was to explore whether a widely used measure of cognitive distortions (RAPE Scale; Bumby, 1996) assesses evaluation of rape, and, if not, whether evaluation of rape and the cognitions assessed by the RAPE Scale are independently associated with sexually aggressive behavior. Participants (660 male undergraduate students) completed the RAPE Scale as well as measures of evaluation of rape and sexually aggressive behavior. An exploratory factor analysis revealed that the RAPE Scale items formed a correlated but distinct factor from the Evaluation of Rape Scale items. Regression analyses indicated that the Evaluation of Rape Scale and the RAPE Scale had small to moderate independent associations with self-report measures of sexually aggressive behavior. Our results suggest that evaluation of rape may be distinct from cognitive distortions regarding rape, and both evaluation and cognitive distortions may be relevant for understanding sexual violence.

Raman Study of the Structural Distortion in the Ni 1–xCo xTiO 3 Solid Solution

DOE PAGES

Fujioka, Yukari; Frantti, Johannes; Puretzky, Alexander; ...

2016-09-08

In this paper, Raman spectra were collected on Ni 1–xCo xTiO 3 (0 ≤ x ≤ 1) ilmenite samples as a function of the temperature between 4 and 1200 K. An evident symmetry lowering from the prototype Rmore » $$\\bar{3}$$symmetry is observed. The distortion was largest for the x = 0.40 and 0.50 samples and significantly diminished for small and large values of x. The distortion was preserved in the whole temperature range and, except for the x = 0.50 sample, did not show significant changes. Notably, between 25 and 69 K, distortion of the x = 0.40 sample is accompanied by ferromagnetic order. The direct cation–cation and O-mediated indirect interactions are discussed as mechanisms behind the distortion and magnetic order. A reversible order–disorder phase transformation, assigned to occur between the ilmenite and corundum phases, took place at 973 K in the x = 0.50 sample. Completion of the transformation took over 1 h. Finally, the role of the overlap of Co/Ni and Ti 3d orbitals through O octahedral faces for charge transfer is discussed.« less

Computational chemistry of modified [MFe3S4] and [M2Fe2S4] clusters: assessment of trends in electronic structure and properties.

PubMed

Jensen, Kasper P; Ooi, Bee-Lean; Christensen, Hans E M

2008-12-18

The aim of this work is to understand the molecular evolution of iron-sulfur clusters in terms of electronic structure and function. Metal-substituted models of biological [Fe(4)S(4)] clusters in oxidation states [M(x)Fe(4-x)S(4)](3+/2+/1+) have been studied by density functional theory (M = Cr, Mn, Fe, Co, Ni, Cu, Zn, and Pd, with x = 1 or 2). Most of these clusters have not been characterized before. For those that have been characterized experimentally, very good agreement is obtained, implying that also the predicted structures and properties of new clusters are accurate. Mean absolute errors are 0.024 A for bond lengths ([Fe(4)S(4)], [NiFe(3)S(4)], [CoFe(3)S(4)]) and 0.09 V for shifts in reduction potentials relative to the [Fe(4)S(4)] cluster. All structures form cuboidal geometries similar to the all-iron clusters, except the Pd-substituted clusters, which instead form highly distorted trigonal and tetragonal local sites in compromised, pseudocuboidal geometries. In contrast to other electron-transfer sites, cytochromes, blue copper proteins, and smaller iron-sulfur clusters, we find that the [Fe(4)S(4)] clusters are very insensitive to metal substitution, displaying quite small changes in reorganization energies and reduction potentials upon substitution. Thus, the [Fe(4)S(4)] clusters have an evolutionary advantage in being robust to pollution from other metals, still retaining function. We analyze in detail the electronic structure of individual clusters and rationalize spin couplings and redox activity. Often, several configurations are very close in energy, implying possible use as spin-crossover systems, and spin states are predicted accurately in all but one case ([CuFe(3)S(4)]). The results are anticipated to be helpful in defining new molecular systems with catalytic and magnetic properties.

Ultrafast optical snapshots of hybrid perovskites reveal the origin of multiband electronic transitions

DOE PAGES

Appavoo, Kannatassen; Nie, Wanyi; Blancon, Jean -Christophe; ...

2017-11-15

In this paper, connecting the complex electronic excitations of hybrid perovskites to their intricate organic-inorganic lattice structure has critical implications for energy conversion and optoelectronic technologies. Here we detail the multiband, multivalley electronic structure of a halide hybrid perovskite by measuring the absorption transients of a millimeter-scale-grain thin film as it undergoes a thermally controlled reversible tetragonal-to-orthogonal phase transition. Probing nearly single grains of this hybrid perovskite, we observe an unreported energy splitting (degeneracy lifting) of the high-energy 2.6 eV band in the tetragonal phase that further splits as the rotational degrees of freedom of the disordered CH 3NH 3more » + molecules are reduced when the sample is cooled. This energy splitting drastically increases during an extended phase-transition coexistence region that persists from 160 to 120 K, becoming more pronounced in the orthorhombic phase. By tracking the temperature-dependent optical transition energies and using symmetry analysis that describes the evolution of electronic states from the tetragonal phase to the orthorhombic phase, we assign this energy splitting to the nearly degenerate transitions in the tetragonal phase from both the R- and M-point-derived states. Importantly, these assignments explain how momentum conservation effects lead to long hot-carrier lifetimes in the room-temperature tetragonal phase, with faster hot-carrier relaxation when the hybrid perovskite structurally transitions to the orthorhombic phase due to enhanced scattering at the Γ point.« less

Ultrafast optical snapshots of hybrid perovskites reveal the origin of multiband electronic transitions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Appavoo, Kannatassen; Nie, Wanyi; Blancon, Jean -Christophe

In this paper, connecting the complex electronic excitations of hybrid perovskites to their intricate organic-inorganic lattice structure has critical implications for energy conversion and optoelectronic technologies. Here we detail the multiband, multivalley electronic structure of a halide hybrid perovskite by measuring the absorption transients of a millimeter-scale-grain thin film as it undergoes a thermally controlled reversible tetragonal-to-orthogonal phase transition. Probing nearly single grains of this hybrid perovskite, we observe an unreported energy splitting (degeneracy lifting) of the high-energy 2.6 eV band in the tetragonal phase that further splits as the rotational degrees of freedom of the disordered CH 3NH 3more » + molecules are reduced when the sample is cooled. This energy splitting drastically increases during an extended phase-transition coexistence region that persists from 160 to 120 K, becoming more pronounced in the orthorhombic phase. By tracking the temperature-dependent optical transition energies and using symmetry analysis that describes the evolution of electronic states from the tetragonal phase to the orthorhombic phase, we assign this energy splitting to the nearly degenerate transitions in the tetragonal phase from both the R- and M-point-derived states. Importantly, these assignments explain how momentum conservation effects lead to long hot-carrier lifetimes in the room-temperature tetragonal phase, with faster hot-carrier relaxation when the hybrid perovskite structurally transitions to the orthorhombic phase due to enhanced scattering at the Γ point.« less

Ultrafast optical snapshots of hybrid perovskites reveal the origin of multiband electronic transitions

NASA Astrophysics Data System (ADS)

Appavoo, Kannatassen; Nie, Wanyi; Blancon, Jean-Christophe; Even, Jacky; Mohite, Aditya D.; Sfeir, Matthew Y.

2017-11-01

Connecting the complex electronic excitations of hybrid perovskites to their intricate organic-inorganic lattice structure has critical implications for energy conversion and optoelectronic technologies. Here we detail the multiband, multivalley electronic structure of a halide hybrid perovskite by measuring the absorption transients of a millimeter-scale-grain thin film as it undergoes a thermally controlled reversible tetragonal-to-orthogonal phase transition. Probing nearly single grains of this hybrid perovskite, we observe an unreported energy splitting (degeneracy lifting) of the high-energy 2.6 eV band in the tetragonal phase that further splits as the rotational degrees of freedom of the disordered C H3N H3 + molecules are reduced when the sample is cooled. This energy splitting drastically increases during an extended phase-transition coexistence region that persists from 160 to 120 K, becoming more pronounced in the orthorhombic phase. By tracking the temperature-dependent optical transition energies and using symmetry analysis that describes the evolution of electronic states from the tetragonal phase to the orthorhombic phase, we assign this energy splitting to the nearly degenerate transitions in the tetragonal phase from both the R - and M -point-derived states. Importantly, these assignments explain how momentum conservation effects lead to long hot-carrier lifetimes in the room-temperature tetragonal phase, with faster hot-carrier relaxation when the hybrid perovskite structurally transitions to the orthorhombic phase due to enhanced scattering at the Γ point.

Quantum Theory of Atoms in Molecules Charge-Charge Transfer-Dipolar Polarization Classification of Infrared Intensities.

PubMed

Duarte, Leonardo J; Richter, Wagner E; Silva, Arnaldo F; Bruns, Roy E

2017-10-26

Fundamental infrared vibrational transition intensities of gas-phase molecules are sensitive probes of changes in electronic structure accompanying small molecular distortions. Models containing charge, charge transfer, and dipolar polarization effects are necessary for a successful classification of the C-H, C-F, and C-Cl stretching and bending intensities. C-H stretching and in-plane bending vibrations involving sp 3 carbon atoms have small equilibrium charge contributions and are accurately modeled by the charge transfer-counterpolarization contribution and its interaction with equilibrium charge movement. Large C-F and C═O stretching intensities have dominant equilibrium charge movement contributions compared to their charge transfer-dipolar polarization ones and are accurately estimated by equilibrium charge and the interaction contribution. The C-F and C-Cl bending modes have charge and charge transfer-dipolar polarization contribution sums that are of similar size but opposite sign to their interaction values resulting in small intensities. Experimental in-plane C-H bends have small average intensities of 12.6 ± 10.4 km mol -1 owing to negligible charge contributions and charge transfer-counterpolarization cancellations, whereas their average out-of-plane experimental intensities are much larger, 65.7 ± 20.0 km mol -1 , as charge transfer is zero and only dipolar polarization takes place. The C-F bending intensities have large charge contributions but very small intensities. Their average experimental out-of-plane intensity of 9.9 ± 12.6 km mol -1 arises from the cancellation of large charge contributions by dipolar polarization contributions. The experimental average in-plane C-F bending intensity, 5.8 ± 7.3 km mol -1 , is also small owing to charge and charge transfer-counterpolarization sums being canceled by their interaction contributions. Models containing only atomic charges and their fluxes are incapable of describing electronic structure changes for simple molecular distortions that are of interest in classifying infrared intensities. One can expect dipolar polarization effects to also be important for larger distortions of chemical interest.

Ideal strength of bcc molybdenum and niobium

NASA Astrophysics Data System (ADS)

Luo, Weidong; Roundy, D.; Cohen, Marvin L.; Morris, J. W.

2002-09-01

The behavior of bcc Mo and Nb under large strain was investigated using the ab initio pseudopotential density-functional method. We calculated the ideal shear strength for the {211}<111> and {011}<111> slip systems and the ideal tensile strength in the <100> direction, which are believed to provide the minimum shear and tensile strengths. As either material is sheared in either of the two systems, it evolves toward a stress-free tetragonal structure that defines a saddle point in the strain-energy surface. The inflection point on the path to this tetragonal ``saddle-point'' structure sets the ideal shear strength. When either material is strained in tension along <100>, it initially follows the tetragonal, ``Bain,'' path toward a stress-free fcc structure. However, before the strained crystal reaches fcc, its symmetry changes from tetragonal to orthorhombic; on continued strain it evolves toward the same tetragonal saddle point that is reached in shear. In Mo, the symmetry break occurs after the point of maximum tensile stress has been passed, so the ideal strength is associated with the fcc extremum as in W. However, a Nb crystal strained in <100> becomes orthorhombic at tensile stress below the ideal strength. The ideal tensile strength of Nb is associated with the tetragonal saddle point and is caused by failure in shear rather than tension. In dimensionless form, the ideal shear and tensile strengths of Mo (τ*=τm/G111=0.12, σ*=σm/E100=0.078) are essentially identical to those previously calculated for W. Nb is anomalous. Its dimensionless shear strength is unusually high, τ*=0.15, even though the saddle-point structure that causes it is similar to that in Mo and W, while its dimensionless tensile strength, σ*=0.079, is almost the same as that of Mo and W, even though the saddle-point structure is quite different.

Structural stability and electronic properties of β-tetragonal boron: A first-principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hayami, Wataru, E-mail: hayami.wataru@nims.go.jp

2015-01-15

It is known that elemental boron has five polymorphs: α- and β-rhombohedral, α- and β-tetragonal, and the high-pressure γ phase. β-tetragonal (β-t) boron was first discovered in 1960, but there have been only a few studies since then. We have thoroughly investigated, using first-principles calculations, the atomic and electronic structures of β-t boron, the details of which were not known previously. The difficulty of calculation arises from the fact that β-t boron has a large unit cell that contains between 184 and 196 atoms, with 12 partially-occupied interstitial sites. This makes the number of configurations of interstitial atoms too greatmore » to calculate them all. By introducing assumptions based on symmetry and preliminary calculations, the number of configurations to calculate can be greatly reduced. It was eventually found that β-t boron has the lowest total energy, with 192 atoms (8 interstitial atoms) in an orthorhombic lattice. The total energy per atom was between those of α- and β-rhombohedral boron. Another tetragonal structure with 192 atoms was found to have a very close energy. The valence bands were fully filled and the gaps were about 1.16 to 1.54 eV, making it comparable to that of β-rhombohedral boron. - Graphical abstract: Electronic density distribution for the lowest-energy configuration (N=192) viewed from the 〈1 0 0〉 direction. Left: isosurface (yellow) at d=0.09 electrons/a.u.{sup 3} Right: isosurface (orange) at d=0.12 electrons/a.u.{sup 3}. - Highlights: • β-tetragonal boron was thoroughly investigated using first-principles calculations. • The lowest energy structure contains 192 atoms in an orthorhombic lattice. • Another tetragonal structure with 192 atoms has a very close energy. • The total energy per atom is between those of α- and β-rhombohedral boron. • The band gap of the lowest energy structure is about 1.16 to 1.54 eV.« less

A study of suppressed formation of low-conductivity phases in doped Li 7La 3Zr 2O 12 garnets by in situ neutron diffraction

DOE PAGES

Chen, Yan; Rangasamy, Ezhiylmurugan; dela Cruz, Clarina R.; ...

2015-09-28

Doped Li 7La 3Zr 2O 12 garnets, oxide-based solids with good Li + conductivity and compatibility, show great potential as leading electrolyte material candidates for all-solid-state lithium ion batteries. Still yet, the conductive bulk usually suffers from the presence of secondary phases and the transition towards a low-conductivity tetragonal phase during synthesis. Dopants are designed to stabilize the high-conductive cubic phase and suppress the formation of the low-conductivity phases. In situ neutron diffraction enables a direct observation of the doping effects by monitoring the phase evolutions during garnet synthesis. It reveals the reaction mechanism involving the temporary presence of intermediatemore » phases. The off-stoichiometry due to the liquid Li 2CO 3 evaporation leads to the residual of the low-conductivity intermediate phase in the as-synthesized bulk. Appropriate doping of an active element may alter the component of the intermediate phases and promote the completion of the reaction. While the dopants aid to stabilize most of the cubic phase, a small amount of tetragonal phase tends to form under a diffusion process. Lastly, the in situ observations provide the guideline of process optimization to suppress the formation of unwanted low-conductivity phases.« less

Investigation of the multiplet features of SrTiO 3 in X-ray absorption spectra based on configuration interaction calculations

DOE PAGES

Wu, M.; Xin, Houlin L.; Wang, J. O.; ...

2018-04-24

Synchrotron-based L 2,3-edge absorption spectra show strong sensitivities to the local electronic structure and chemical environment. However, detailed physical information cannot be extracted easily without computational aids. Here in this study using the experimental Ti L 2,3-edges absorption spectrum of SrTiO 3as a fingerprint and considering full multiplet effects, calculations yield different energy parameters characterizing local ground state properties. The peak splitting and intensity ratios of the L 3 and L 2 set of peaks are carefully analyzed quantitatively, giving rise to a small hybridization energy around 1.2 eV, and the different hybridization energy values reported in the literature aremore » further addressed. Finally, absorption spectra with different linearly polarized photons under various tetragonal crystal fields are investigated, revealing a non-linear orbital–lattice interaction, and a theoretical guidance for material engineering of SrTiO 3-based thin films and heterostructures is offered. Finally, detailed analysis of spectrum shifts with different tetragonal crystal fields suggests that the e g crystal field splitting is a necessary parameter for a thorough analysis of the spectra, even though it is not relevant for the ground state properties.« less

Investigation of the multiplet features of SrTiO 3 in X-ray absorption spectra based on configuration interaction calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, M.; Xin, Houlin L.; Wang, J. O.

Synchrotron-based L 2,3-edge absorption spectra show strong sensitivities to the local electronic structure and chemical environment. However, detailed physical information cannot be extracted easily without computational aids. Here in this study using the experimental Ti L 2,3-edges absorption spectrum of SrTiO 3as a fingerprint and considering full multiplet effects, calculations yield different energy parameters characterizing local ground state properties. The peak splitting and intensity ratios of the L 3 and L 2 set of peaks are carefully analyzed quantitatively, giving rise to a small hybridization energy around 1.2 eV, and the different hybridization energy values reported in the literature aremore » further addressed. Finally, absorption spectra with different linearly polarized photons under various tetragonal crystal fields are investigated, revealing a non-linear orbital–lattice interaction, and a theoretical guidance for material engineering of SrTiO 3-based thin films and heterostructures is offered. Finally, detailed analysis of spectrum shifts with different tetragonal crystal fields suggests that the e g crystal field splitting is a necessary parameter for a thorough analysis of the spectra, even though it is not relevant for the ground state properties.« less

Investigations of Ba{sub x}Sr{sub 1−x}TiO{sub 3} ceramics and powders prepared by direct current arc discharge technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Shuangbin; Wang, Xiaohan; University of Chinese Academy of Sciences, Beijing 100049

2014-09-01

Ba{sub x}Sr{sub 1−x}TiO{sub 3} ceramics with x ranging from 0 to 1 were prepared by direct current arc discharge technique and studied by means of x-ray diffraction (XRD) and Raman spectroscopy. The cubic-tetragonal ferroelectric phase transition in Ba{sub x}Sr{sub 1−x}TiO{sub 3} ceramics was found to occur at x ≈ 0.75. XRD investigation of as-grown BaTiO{sub 3} ceramics revealed co-existence of tetragonal and hexagonal modifications with a small amount of impurity phase BaTi{sub 4}O{sub 9}. No evidences of hexagonal phase were observed in Raman spectra of as-grown BaTiO{sub 3} ceramics, while Raman peaks related to hexagonal phase were clearly observed in the spectrummore » of fine-grain powders prepared from the same ceramics. A core-shell model for BaTiO{sub 3} ceramics prepared by direct current arc discharge technique is proposed. Absence of the hexagonal phase in any Ba{sub x}Sr{sub 1−x}TiO{sub 3} solid solution with x < 1 is discussed in the frame of specific atomic arrangement.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rementeria, Rosalia; Poplawsky, Jonathan D.; Aranda, Maria M.

Current studies using atom probe tomography (APT) show that bainitic ferrite formed at low temperature contains more carbon than what is consistent with the paraequilibrium phase diagram. However, nanocrystalline bainitic ferrite exhibits a non-homogeneous distribution of carbon atoms in arrangements with specific compositions, i.e. Cottrell atmospheres, carbon clusters, and carbides, in most cases with a size of a few nanometers. The ferrite volume within a single platelet that is free of these carbon-enriched regions is extremely small. Proximity histograms can be compromised on the ferrite side, and a great deal of care should be taken to estimate the carbon contentmore » in regions of bainitic ferrite free from carbon agglomeration. For this purpose, APT measurements were first validated for the ferritic phase in a pearlitic sample and further performed for the bainitic ferrite matrix in high-silicon steels isothermally transformed between 200 °C and 350 °C. Additionally, results were compared with the carbon concentration values derived from X-ray diffraction (XRD) analyses considering a tetragonal lattice and previous APT studies. In conclusion, the present results reveal a strong disagreement between the carbon content values in the bainitic ferrite matrix as obtained by APT and those derived from XRD measurements. Those differences have been attributed to the development of carbon-clustered regions with an increased tetragonality in a carbon-depleted matrix.« less

An effective model for LaTiO3 using first principles quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Williams, Kiel; Wagner, Lucas

The rare earth perovskites have long been of interest due in part to the interplay of their geometries and electronic properties. The perovskite LaTiO3 in particular is an antiferromagnetic insulator with a small 0.2 eV band gap that displays the GdFeO3 distortion at ambient pressure. We apply a new technique to derive an effective model for LaTiO3 as a function of the distortion. Since this technique treats one and two-body degrees of freedom on an equal footing, we use it to evaluate the evolution of effective model parameters with changes in the lattice. We will report on the progress in assessing whether the insulating nature is due to the distortion, or vice versa.

Sensor Spatial Distortion, Visual Latency, and Update Rate Effects on 3D Tracking in Virtual Environments

NASA Technical Reports Server (NTRS)

Ellis, S. R.; Adelstein, B. D.; Baumeler, S.; Jense, G. J.; Jacoby, R. H.; Trejo, Leonard (Technical Monitor)

1998-01-01

Several common defects that we have sought to minimize in immersing virtual environments are: static sensor spatial distortion, visual latency, and low update rates. Human performance within our environments during large amplitude 3D tracking was assessed by objective and subjective methods in the presence and absence of these defects. Results show that 1) removal of our relatively small spatial sensor distortion had minor effects on the tracking activity, 2) an Adapted Cooper-Harper controllability scale proved the most sensitive subjective indicator of the degradation of dynamic fidelity caused by increasing latency and decreasing frame rates, and 3) performance, as measured by normalized RMS tracking error or subjective impressions, was more markedly influenced by changing visual latency than by update rate.

Small Scale Mass Flow Plug Calibration

NASA Technical Reports Server (NTRS)

Sasson, Jonathan

2015-01-01

A simple control volume model has been developed to calculate the discharge coefficient through a mass flow plug (MFP) and validated with a calibration experiment. The maximum error of the model in the operating region of the MFP is 0.54%. The model uses the MFP geometry and operating pressure and temperature to couple continuity, momentum, energy, an equation of state, and wall shear. Effects of boundary layer growth and the reduction in cross-sectional flow area are calculated using an in- integral method. A CFD calibration is shown to be of lower accuracy with a maximum error of 1.35%, and slower by a factor of 100. Effects of total pressure distortion are taken into account in the experiment. Distortion creates a loss in flow rate and can be characterized by two different distortion descriptors.

Reduction and analysis of VLA maps for 281 radio-loud quasars using the UNLV Cray Y-MP supercomputer

NASA Technical Reports Server (NTRS)

Ding, Ailian; Hintzen, Paul; Weistrop, Donna; Owen, Frazer

1993-01-01

The identification of distorted radio-loud quasars provides a potentially very powerful tool for basic cosmological studies. If large morphological distortions are correlated with membership of the quasars in rich clusters of galaxies, optical observations can be used to identify rich clusters of galaxies at large redshifts. Hintzen, Ulvestad, and Owen (1983, HUO) undertook a VLA A array snapshot survey at 20 cm of 123 radio-loud quasars, and they found that among triple sources in their sample, 17 percent had radio axes which were bent more than 20 deg and 5 percent were bent more than 40 deg. Their subsequent optical observations showed that excess galaxy densities within 30 arcsec of 6 low-redshift distorted quasars were on average 3 times as great as those around undistorted quasars (Hintzen 1984). At least one of the distorted quasars observed, 3C275.1, apparently lies in the first-ranked galaxy at the center of a rich cluster of galaxies (Hintzen and Romanishin, 1986). Although their sample was small, these results indicated that observations of distorted quasars could be used to identify clusters of galaxies at large redshifts. The purpose of this project is to increase the available sample of distorted quasars to allow optical detection of a significant sample of quasar-associated clusters of galaxies at large redshifts.

Effect of width of incident Gaussian beam on the longitudinal shifts and distortion in the reflected beam

NASA Astrophysics Data System (ADS)

Ziauddin; Qamar, Sajid

2014-05-01

Control of the longitudinal shifts, i.e., spatial and angular Goos-Hänchen (GH) shifts, is revisited to study the effect of width of incident Gaussian beam on the shifts and distortion in the reflected beam. The beam is incident on a cavity consisted of atomic medium where each four-level atom follows N-type atom-field configuration. The atom-field interaction leads to Raman gain process which has been used earlier to observe a significant enhancement of the negative group index, i.e., in the range -103 to -104 for 23Na condensate [G.S. Agarwal, S. Dasgupta, Phys. Rev. A 70 (2004) 023802]. The negative and positive longitudinal shifts could be observed in the reflected light corresponding to the anomalous and normal dispersions of the intracavity medium, respectively. It is observed that the shifts are relatively large for small range of beam width and these became small for large width of the incident beam. It is also noticed that the magnitudes of spatial and angular GH shifts behave differently when the beam width increases. Further, distortion in the reflected beam decreases with an increase in beam width.

The CaGeO3 Ca3Fe2Ge3O12 garnet join: an experimental study

NASA Astrophysics Data System (ADS)

Iezzi, Gianluca; Boffa-Ballaran, Tiziana; McCammon, Catherine; Langenhorst, Falko

2005-06-01

Germanate garnets are often used as isostructural analogues of silicate garnets to provide insight into the crystal chemistry and symmetry of the less accessible natural garnet solid solutions. We synthesised two series of germanate garnets at 3 GPa along the joinVIIICa3VI(CaGe)IVGe3O12 VIIICa3VIFe2IVGe3O12 at 900 °C and 1,100 °C. Samples with compositions close to the CaGeO3 end-member consist of tetragonal garnet with a small amount of triclinic CaGe2O5. Samples with nominal compositions between XFe=0.4 and 1.0 consist of a mixture of tetragonal and cubic garnets; whereas, single-phase cubic garnets were obtained for compositions with XFe>1.2 (XFe gives the iron content expressed in atoms per formula unit, and varies between 0 and 2 along the join). Run products which were primarily single-phase garnet were investigated using Mössbauer spectroscopy. Spectra from samples synthesised at 1,100°C consist of one well-resolved doublet that can be assigned to Fe3+ in the octahedral site of the garnet structure. A second doublet, present primarily in samples synthesised at 900°C, can be assigned to Fe2+ at the octahedral sites of the garnet structure. The relative abundance of Fe2+ decreases with increasing iron content. Transmission electron microscopy analyses confirm this tendency and show that the garnets are essentially defect-free. The unit-cell parameters of tetragonal VIIICa3VI(CaGe)IVGe3O3 garnet decrease with increasing synthesis temperature, and the deviation from cubic symmetry becomes smaller. Cubic garnets show a linear decrease of unit-cell parameter with increasing iron content. The results are discussed in the context of iron incorporation into VIIIMg3VI(MgSi)IVSi3O3 majorite.

Orientation-resolved domain mapping in tetragonal SrTiO 3 using polarized Raman spectroscopy

DOE PAGES

Gray, Jr., Dodd J.; Merz, Tyler A.; Hikita, Yasuyuki; ...

2016-12-16

Here, we present microscopically resolved, polarized spectroscopy of Raman scattering collected from tetragonal SrTiO 3. The anisotropic response of first-order Raman peaks within a single tetragonal domain has been measured. From these data, we assign symmetries to the phonons seen in the first-order Raman spectrum which is normally complicated by uncontrolled domain structure. Using a translation stage, we map the local domain orientation of a 3–μm 3 crystal volume near the laser focus and compare it to wide-field polarized images. This technique can be performed with readily available instruments and is relevant to the study of a wide range ofmore » related materials, interfaces, and devices.« less

Microscopic description of orbital-selective spin ordering in BaMn2As2

NASA Astrophysics Data System (ADS)

Craco, L.; Carara, S. S.

2018-05-01

Using generalized gradient approximation+dynamical mean-field theory, we provide a microscopic description of orbital-selective spin ordering in the tetragonal manganese pnictide BaMn2As2 . We demonstrate the coexistence of local moments and small band-gap electronic states in the parent compound. We also explore the role played by electron/hole doping, showing that the Mott insulating state is rather robust to small removal of electron charge carriers similar to cuprate oxide superconductors. Good qualitative accord between theory and angle-resolved photoemission as well as electrical transport provides support to our view of orbital-selective spin ordering in BaMn2As2 . Our proposal is expected to be an important step to understanding the emergent correlated electronic structure of materials with persisting ordered localized moments coexisting with Coulomb reconstructed nonmagnetic electronic states.

Multibeam collimator uses prism stack

NASA Technical Reports Server (NTRS)

Minott, P. O.

1981-01-01

Optical instrument creates many divergent light beams for surveying and machine element alignment applications. Angles and refractive indices of stack of prisms are selected to divert incoming laser beam by small increments, different for each prism. Angles of emerging beams thus differ by small, precisely-controlled amounts. Instrument is nearly immune to vibration, changes in gravitational force, temperature variations, and mechanical distortion.

Potassium doped methylammonium lead iodide (MAPbI3) thin films as a potential absorber for perovskite solar cells; structural, morphological, electronic and optoelectric properties

NASA Astrophysics Data System (ADS)

Muzammal uz Zaman, Muhammad; Imran, Muhammad; Saleem, Abida; Kamboh, Afzal Hussain; Arshad, Muhammad; Khan, Nawazish Ali; Akhter, Parvez

2017-10-01

In this article, we have demonstrated the doping of K in the light absorbing CH3NH3PbI3 perovskite i.e. (M = CH3, A = NH3; x = 0-1). One of the major merits of methylammonium lead iodide (CH3NH3PbI3) perovskites is that they act as efficient absorbing material of light in photovoltaic cell imparting long carrier lifetime and optimum band gap. The structural, morphological, electronic and optoelectric properties of potassium (K) doped light absorber methylammonium lead iodide (CH3NH3PbI3) perovskites are reported here i.e. Kx(MA)1-xPbI3 (M = CH3, A =NH3; x = 0-1). The thin films of perovskites (x = 0-1) were deposited by spin coating on cleaned FTO substrates and characterized by X-ray diffraction (XRD), Scanning electron microscopy (SEM), current-voltage (IV), X-ray photoelectron spectroscopy (XPS) and Diffused reflectance spectroscopy (DRS) analysis. The organic constituents i.e. MA = CH3NH3, in perovskites solar cells induce instability even at the room temperature. To overcome such instabilities we have replaced the organic constituents by K because both of them have electropositive nature. Potassium successfully replaces the CH3NH3. Initially, this compound grows in a tetragonal crystal structure, however, beyond 30% doping of potassium orthorhombic distortions are induced in the parent tetragonal unit cell. Such phase transformation is microscopically visible in the electron micrographs of doped samples; cubic grains for MAPbI3 begin to transform into strip like structures in K-doped samples. The resistance of the samples is decreased for partial K-doping, which we suggested to be arising due to the electropositive nature of K. It is observed that the binding energy difference between Pb4f and I3d core levels are very similar in all the investigated systems and show formal oxidation states. Also, the partially doped samples showed increased absorption and bandgaps around 1.5 eV which is an optimum value for solar absorption.

A quantitative comparison of two methods to correct eddy current-induced distortions in DT-MRI.

PubMed

Muñoz Maniega, Susana; Bastin, Mark E; Armitage, Paul A

2007-04-01

Eddy current-induced geometric distortions of single-shot, diffusion-weighted, echo-planar (DW-EP) images are a major confounding factor to the accurate determination of water diffusion parameters in diffusion tensor MRI (DT-MRI). Previously, it has been suggested that these geometric distortions can be removed from brain DW-EP images using affine transformations determined from phantom calibration experiments using iterative cross-correlation (ICC). Since this approach was first described, a number of image-based registration methods have become available that can also correct eddy current-induced distortions in DW-EP images. However, as yet no study has investigated whether separate eddy current calibration or image-based registration provides the most accurate way of removing these artefacts from DT-MRI data. Here we compare how ICC phantom calibration and affine FLIRT (http://www.fmrib.ox.ac.uk), a popular image-based multi-modal registration method that can correct both eddy current-induced distortions and bulk subject motion, perform when registering DW-EP images acquired with different slice thicknesses (2.8 and 5 mm) and b-values (1000 and 3000 s/mm(2)). With the use of consistency testing, it was found that ICC was a more robust algorithm for correcting eddy current-induced distortions than affine FLIRT, especially at high b-value and small slice thickness. In addition, principal component analysis demonstrated that the combination of ICC phantom calibration (to remove eddy current-induced distortions) with rigid body FLIRT (to remove bulk subject motion) provided a more accurate registration of DT-MRI data than that achieved by affine FLIRT.

Rapid distortion analysis of high speed homogeneous turbulence subject to periodic shear

DOE PAGES

Bertsch, Rebecca L.; Girimaji, Sharath S.

2015-12-30

The effect of unsteady shear forcing on small perturbation growth in compressible flow is investigated. In particular, flow-thermodynamic field interaction and the resulting effect on the phase-lag between applied shear and Reynolds stress are examined. Simplified linear analysis of the perturbation pressure equation reveals crucial differences between steady and unsteady shear effects. The analytical findings are validated with numerical simulations of inviscid rapid distortion theory (RDT) equations. In contrast to steadily sheared compressible flows, perturbations in the unsteady (periodic) forcing case do not experience an asymptotic growth phase. Further, the resonance growth phenomenon found in incompressible unsteady shear turbulence ismore » absent in the compressible case. Overall, the stabilizing influence of both unsteadiness and compressibility is compounded leading to suppression of all small perturbations. As a result, the underlying mechanisms are explained.« less

Rapid distortion analysis of high speed homogeneous turbulence subject to periodic shear

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bertsch, Rebecca L., E-mail: rlb@lanl.gov; Girimaji, Sharath S., E-mail: girimaji@aero.tamu.edu

2015-12-15

The effect of unsteady shear forcing on small perturbation growth in compressible flow is investigated. In particular, flow-thermodynamic field interaction and the resulting effect on the phase-lag between applied shear and Reynolds stress are examined. Simplified linear analysis of the perturbation pressure equation reveals crucial differences between steady and unsteady shear effects. The analytical findings are validated with numerical simulations of inviscid rapid distortion theory (RDT) equations. In contrast to steadily sheared compressible flows, perturbations in the unsteady (periodic) forcing case do not experience an asymptotic growth phase. Further, the resonance growth phenomenon found in incompressible unsteady shear turbulence ismore » absent in the compressible case. Overall, the stabilizing influence of both unsteadiness and compressibility is compounded leading to suppression of all small perturbations. The underlying mechanisms are explained.« less

A Small-Scale Comparison of Iceland Scallop Size Distributions Obtained from a Camera Based Autonomous Underwater Vehicle and Dredge Survey

PubMed Central

Singh, Warsha; Örnólfsdóttir, Erla B.; Stefansson, Gunnar

2014-01-01

An approach is developed to estimate size of Iceland scallop shells from AUV photos. A small-scale camera based AUV survey of Iceland scallops was conducted at a defined site off West Iceland. Prior to height estimation of the identified shells, the distortions introduced by the vehicle orientation and the camera lens were corrected. The average AUV pitch and roll was and deg that resulted in error in ground distance rendering these effects negligible. A quadratic polynomial model was identified for lens distortion correction. This model successfully predicted a theoretical grid from a frame photographed underwater, representing the inherent lens distortion. The predicted shell heights were scaled for the distance from the bottom at which the photos were taken. This approach was validated by height estimation of scallops of known sizes. An underestimation of approximately cm was seen, which could be attributed to pixel error, where each pixel represented cm. After correcting for this difference the estimated heights ranged from cm. A comparison of the height-distribution from a small-scale dredge survey carried out in the vicinity showed non-overlapping peaks in size distribution, with scallops of a broader size range visible in the AUV survey. Further investigations are necessary to evaluate any underlying bias and to validate how representative these surveys are of the true population. The low resolution images made identification of smaller scallops difficult. Overall, the observations of very few small scallops in both surveys could be attributed to low recruitment levels in the recent years due to the known scallop parasite outbreak in the region. PMID:25303243

A small-scale comparison of Iceland scallop size distributions obtained from a camera based autonomous underwater vehicle and dredge survey.

PubMed

Singh, Warsha; Örnólfsdóttir, Erla B; Stefansson, Gunnar

2014-01-01

An approach is developed to estimate size of Iceland scallop shells from AUV photos. A small-scale camera based AUV survey of Iceland scallops was conducted at a defined site off West Iceland. Prior to height estimation of the identified shells, the distortions introduced by the vehicle orientation and the camera lens were corrected. The average AUV pitch and roll was 1.3 and 2.3 deg that resulted in <2% error in ground distance rendering these effects negligible. A quadratic polynomial model was identified for lens distortion correction. This model successfully predicted a theoretical grid from a frame photographed underwater, representing the inherent lens distortion. The predicted shell heights were scaled for the distance from the bottom at which the photos were taken. This approach was validated by height estimation of scallops of known sizes. An underestimation of approximately 0.5 cm was seen, which could be attributed to pixel error, where each pixel represented 0.24 x 0.27 cm. After correcting for this difference the estimated heights ranged from 3.8-9.3 cm. A comparison of the height-distribution from a small-scale dredge survey carried out in the vicinity showed non-overlapping peaks in size distribution, with scallops of a broader size range visible in the AUV survey. Further investigations are necessary to evaluate any underlying bias and to validate how representative these surveys are of the true population. The low resolution images made identification of smaller scallops difficult. Overall, the observations of very few small scallops in both surveys could be attributed to low recruitment levels in the recent years due to the known scallop parasite outbreak in the region.

Temperature controlled evolution of monoclinic to super-tetragonal phase of epitaxial BiFeO3 thin films on La0.67Sr0.33MnO3 buffered SrTiO3 substrate

NASA Astrophysics Data System (ADS)

Singh, Anar; Kaifeng, Dong; Chen, Jing-Sheng

2018-03-01

Epitaxial BiFeO3 thin films of 130nm were deposited by pulsed laser deposition (PLD) technique on La0.67Sr0.33MnO3 buffered SrTiO3 (001) substrate at various temperatures under different ambient oxygen pressures. Reciprocal space mapping reveals that, with decreasing temperature and oxygen pressure, the broadly reported monoclinic phase (MA) of BiFeO3 thin film initially transforms to a tetragonal phase (T1) with c/a =1.05 (1) in a narrow girth of deposition condition and then to a super-tetragonal phase (T2) with giant c/a = 1.24 (1), as confirmed by reciprocal space mapping using high resolution x-ray diffraction. The surface morphology of the films reveals the island growth of the BiFeO3 films deposited at low temperatures. We propose that the transformation from monoclinic to the super-tetragonal phase is essentially due to the manifestation of excess local strain as a result of the island growth. This study offers a recipe to grow the super-tetragonal phase of BiFeO3, with giant c/a =1.24 (1) which exhibits exceptionally large ferroelectric polarization, on ferromagnetic layer La0.67Sr0.33MnO3. This phase of BiFeO3 can be utilized for the ferroelectric control of magnetism at the interface of BiFeO3 and La0.67Sr0.33MnO3.

The Effects of Thermal History on Nucleation of Tetragonal Lysozyme Crystals, or Hot Protein and Cold Nucleation

NASA Technical Reports Server (NTRS)

Burke, Michael; Judge, Russell; Pusey, Marc

2000-01-01

Chicken egg white lysozyme has a well characterized thermally driven phase transition. Between pH 4.2 and 5.2, the transition temperature, as defined by the point where the tetragonal and orthorhombic solubilities are equal, is a function of the pH, salt (precipitant) type and concentration, and most likely of the buffer concentration as well. This phase transition can be carried out with protein solution alone, prior to addition of precipitant solution. Warming a lysozyme solution above the phase transition point, then cooling it back below this point, has been shown to affect the subsequent nucleation rate, as determined by the numbers and size of crystals formed, but not the growth rate for the tetragonal crystal form . We have now measured the kinetics of this process and investigated its reversibility. The transition effects are progressive with temperature, having a half time of about 1 hour at 37C at pH 4.8. After holding a lysozyme solution at 37C (prior to addition of precipitant) for 16 hours, then cooling it back to 4C no return to the pre-warmed nucleation kinetics are observed after at least 4 weeks. Orthorhombic lysozyme crystals apparently do not undergo the flow-induced growth cessation of tetragonal lysozyme crystals. Putting the protein in the orthorhombic form does not affect the averaged face growth kinetics, only nucleation, for tetragonal crystals. This differential behaviour may be exploited to elucidate how and where flow affects the lysozyme crystal growth process. The presentation will focus on the results of these and ongoing studies in this area.

Controlled synthesis, characterization and photoluminescence property of olive-like tetragonal α-Nd{sub 2}(MoO{sub 4}){sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Youjin, E-mail: zyj@ustc.edu.cn; Zheng, Ao; Yang, Xiaozhi

2012-09-15

Highlights: ► The olive-like tetragonal α-Nd{sub 2}(MoO{sub 4}){sub 3} was gained with EDTA assisted hydrothermal method. ► The product was characterized by XRD, XPS, FTIR, FESEM, and PL. ► The possible formation mechanism for olive-like α-Nd{sub 2}(MoO{sub 4}){sub 3} was proposed. ► The PL in visible region of the olive-like α-Nd{sub 2}(MoO{sub 4}){sub 3} was studied. -- Abstract: The olive-like tetragonal α-Nd{sub 2}(MoO{sub 4}){sub 3} was obtained by a convenient and facile complex agent assisted hydrothermal method. The product was characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Fourier transform infrared (FTIR) spectroscopy, field-emission scanning electron microscopy (FESEM) andmore » photoluminescence (PL). The possible formation mechanism of the olive-like α-Nd{sub 2}(MoO{sub 4}){sub 3} was proposed. The photoluminescence property in visible region of the olive-like tetragonal α-Nd{sub 2}(MoO{sub 4}){sub 3} was studied.« less

Defect-induced local variation of crystal phase transition temperature in metal-halide perovskites.

PubMed

Dobrovolsky, Alexander; Merdasa, Aboma; Unger, Eva L; Yartsev, Arkady; Scheblykin, Ivan G

2017-06-26

Solution-processed organometal halide perovskites are hybrid crystalline semiconductors highly interesting for low-cost and efficient optoelectronics. Their properties are dependent on the crystal structure. Literature shows a variety of crystal phase transition temperatures and often a spread of the transition over tens of degrees Kelvin. We explain this inconsistency by demonstrating that the temperature of the tetragonal-to-orthorhombic phase transition in methylammonium lead triiodide depends on the concentration and nature of local defects. Phase transition in individual nanowires was studied by photoluminescence microspectroscopy and super-resolution imaging. We propose that upon cooling from 160 to 140 K, domains of the crystal containing fewer defects stay in the tetragonal phase longer than highly defected domains that readily transform to the high bandgap orthorhombic phase at higher temperatures. The existence of relatively pure tetragonal domains during the phase transition leads to drastic photoluminescence enhancement, which is inhomogeneously distributed across perovskite microcrystals.Understanding crystal phase transition in materials is of fundamental importance. Using luminescence spectroscopy and super-resolution imaging, Dobrovolsky et al. study the transition from the tetragonal to orthorhombic crystal phase in methylammonium lead triiodide nanowires at low temperature.

Collapsed tetragonal phase as a strongly covalent and fully nonmagnetic state: Persistent magnetism with interlayer As-As bond formation in Rh-doped Ca0 .8Sr0 .2Fe2As2

NASA Astrophysics Data System (ADS)

Zhao, K.; Glasbrenner, J. K.; Gretarsson, H.; Schmitz, D.; Bednarcik, J.; Etter, M.; Sun, J. P.; Manna, R. S.; Al-Zein, A.; Lafuerza, S.; Scherer, W.; Cheng, J. G.; Gegenwart, P.

2018-02-01

A well-known feature of the CaFe2As2 -based superconductors is the pressure-induced collapsed tetragonal phase that is commonly ascribed to the formation of an interlayer As-As bond. Using detailed x-ray scattering and spectroscopy, we find that Rh-doped Ca0.8Sr0.2Fe2As2 does not undergo a first-order phase transition and that local Fe moments persist despite the formation of interlayer As-As bonds. Our density functional theory calculations reveal that the Fe-As bond geometry is critical for stabilizing magnetism and the pressure-induced drop in the c lattice parameter observed in pure CaFe2As2 is mostly due to a constriction within the FeAs planes. The collapsed tetragonal phase emerges when covalent bonding of strongly hybridized Fe 3 d and As 4 p states completely wins out over their exchange splitting. Thus the collapsed tetragonal phase is properly understood as a strong covalent phase that is fully nonmagnetic with the As-As bond forming as a by-product.

[Management of patients with simple cervical distortions].

PubMed

Foletti, G; Regli, F

1995-11-11

Common distortion of the cervical spine without evidence of neurological or osteoligamentary damage is a frequent consequence of indirect head and neck trauma. The mechanism of the injury (called "whiplash", "coup de lapin", or "Schleudertrauma") does not imply direct trauma to the head or neck. In the acute phase, common distortion of the cervical spine requires treatment. Rapid management may avoid or considerably reduce the chronic pain syndrome with the characteristic chronic tension-like headache. The chronic pain and the numerous associated functional disorders are not well understood: certain factors favour central and peripheral dysfunction and others emphasize the importance of extra-trauma phenomena. In our opinion, extra-trauma phenomena would explain the invalidating nature of pain in a small number of patients. Management of these chronic patients requires a multidisciplinary approach aimed at helping the patient overcome the inconveniences of this condition.

Map projections for global and continental data sets and an analysis of pixel distortion caused by reprojection

USGS Publications Warehouse

Steinwand, Daniel R.; Hutchinson, John A.; Snyder, J.P.

1995-01-01

In global change studies the effects of map projection properties on data quality are apparent, and the choice of projection is significant. To aid compilers of global and continental data sets, six equal-area projections were chosen: the interrupted Goode Homolosine, the interrupted Mollweide, the Wagner IV, and the Wagner VII for global maps; the Lambert Azimuthal Equal-Area for hemisphere maps; and the Oblated Equal-Area and the Lambert Azimuthal Equal-Area for continental maps. Distortions in small-scale maps caused by reprojection, and the additional distortions incurred when reprojecting raster images, were quantified and graphically depicted. For raster images, the errors caused by the usual resampling methods (pixel brightness level interpolation) were responsible for much of the additional error where the local resolution and scale change were the greatest.

Marigold-like nanocrystals: controllable synthesis, field emission, and photocatalytic properties

NASA Astrophysics Data System (ADS)

Song, Changqing; Yu, Ke; Yin, Haihong; Zhang, Yuanyuan; Li, Shouchuan; Wang, Yang; Zhu, Ziqiang

2014-06-01

Cubic marigold-like Cu2S nanostructures were synthesized from a facile hydrothermal process without using any additives or surfactants. After thermal annealed at different condition, monoclinic Cu2S and tetragonal Cu1.81S nanostructures were obtained for the first time, maintaining the marigold-like morphology undestroyed. Field emission (FE) properties of these three types of nanostructures were investigated for the first time. The results indicated that the tetragonal Cu1.81S nanostructures had excellent field emission performance with turn-on field of and threshold field of . Moreover, their photocatalytic properties of the three nanostructures were also investigated by photodegradating methylene blue (MB). The results showed that the tetragonal Cu1.81S nanostructures may be a competitive material in both field emission and photocatalytic applications.

An investigation of the open-loop amplification of a Reynolds number dependent process by wave distortion

NASA Technical Reports Server (NTRS)

Ventrice, M. B.; Purdy, K. R.

1974-01-01

The response of a constant-temperature hot-wire anemometer to sinusoidal and distorted sinusoidal acoustic oscillations is examined. The output of the anemometer is dependent upon the Reynolds number of the flow over the wire. The response is a measure of the interaction between the anemometer output and the acoustic pressure in the neighborhood of the wire. It is an open-loop prediction of the characteristics of actual closed-loop operation of a system. If the open-loop response is large enough, unstable closed-loop operation is predicted. The study was motivated by a need to investigate the stability limits of liquid-propellant rockets when perturbed by pressure oscillations. The sinusoidal and distorted sinusoidal acoustic oscillations used for this study are the same as those characteristic of unstable rocket combustion. Qualitatively, the results are similar--the response of the system to pure sinusoidal acoustic vibration of the fluid surrounding the wire is small, even when the magnitude of the acoustic pressure is quite large; but the response can be increased by as much as an order of magnitude with respect to the sinusoidal case by the addition of distortion. The amplitude and phase of the distortion component, relative to the fundamental component, are the dominant factors in the increase in the response.

System for interferometric distortion measurements that define an optical path

DOEpatents

Bokor, Jeffrey; Naulleau, Patrick

2003-05-06

An improved phase-shifting point diffraction interferometer can measure both distortion and wavefront aberration. In the preferred embodiment, the interferometer employs an object-plane pinhole array comprising a plurality of object pinholes located between the test optic and the source of electromagnetic radiation and an image-plane mask array that is positioned in the image plane of the test optic. The image-plane mask array comprises a plurality of test windows and corresponding reference pinholes, wherein the positions of the plurality of pinholes in the object-plane pinhole array register with those of the plurality of test windows in image-plane mask array. Electromagnetic radiation that is directed into a first pinhole of object-plane pinhole array thereby creating a first corresponding test beam image on the image-plane mask array. Where distortion is relatively small, it can be directly measured interferometrically by measuring the separation distance between and the orientation of the test beam and reference-beam pinhole and repeating this process for at least one other pinhole of the plurality of pinholes of the object-plane pinhole array. Where the distortion is relative large, it can be measured by using interferometry to direct the stage motion, of a stage supporting the image-plane mask array, and then use the final stage motion as a measure of the distortion.

Bridgman growth of lead potassium niobate crystals

NASA Astrophysics Data System (ADS)

Fan, Shiji; Sun, Renying; Lin, Yafang; Wu, Jindi

1999-03-01

Lead potassium niobate Pb 2KNb 5O 15 (PKN) crystals with tetragonal tungsten bronze (TTB) structure have been grown by the modified Bridgman (BR) method. Nearly sealed Pt crucibles and small temperature gradients in the Bridgman furnace can limit volatilization of PbO and cracking of as-grown PKN crystals. Transparent PKN crystals of 1 inch diameter by ˜2 inch length with brownish color have been grown successfully at a crucible lowering rate <0.5 mm/h and a temperature gradient of 10-15°C/cm across the solid-liquid interface. Coupling between twins and growth directions of the crystal is also discussed.

Gas-Bearing Crucible for Shot Tower

NASA Technical Reports Server (NTRS)

Youngberg, C. L.; Miller, C. G.; Stephens, J. B.; Finnerty, A. A.

1983-01-01

Device protects molten drops from contamination and distortion. Gas flowing through levitator tube levitates small balls while they melt. Gas heated by filament extending through center of tube. Gas bearing crucible on tube has concave configuration to hold single relatively large ball or many recesses to hold many small balls. By time spheres reach foam, they are cooled sufficiently by radiation to retain their shape.

Analysis and iterative equalization of transient and adiabatic chirp effects in DML-based OFDM transmission systems.

PubMed

Wei, Chia-Chien

2012-11-05

This work theoretically studies the transmission performance of a DML-based OFDM system by small-signal approximation, and the model considers both the transient and adiabatic chirps. The dispersion-induced distortion is modeled as subcarrier-to-subcarrier intermixing interference (SSII), and the theoretical SSII agrees with the distortion obtained from large-signal simulation statistically and deterministically. The analysis shows that the presence of the adiabatic chirp will ease power fading or even provide gain, but will increase the SSII to deteriorate OFDM signals after dispersive transmission. Furthermore, this work also proposes a novel iterative equalization to eliminate the SSII. From the simulation, the distortion could be effectively mitigated by the proposed equalization such that the maximum transmission distance of the DML-based OFDM signal is significantly improved. For instance, the transmission distance of a 30-Gbps DML-based OFDM signal can be extended from 10 km to more than 100 km. Besides, since the dispersion-induced distortion could be effectively mitigated by the equalization, negative power penalties are observed at some distances due to chirp-induced power gain.

The stabilization mechanism of titanium cluster

NASA Astrophysics Data System (ADS)

Sun, Houqian; Ren, Yun; Hao, Yuhua; Wu, Zhaofeng; Xu, Ning

2015-05-01

A systematic and comparative theoretical study on the stabilization mechanism of titanium cluster has been performed by selecting the clusters Tin (n=3, 4, 5, 7, 13, 15 and 19) as representatives in the framework of density-functional theory. For small clusters Tin (n=3, 4 and 5), the binding energy gain due to spin polarization is substantially larger than that due to structural distortion. For medium clusters Ti13 and Ti15, both have about the same contribution. For Tin (n=4, 5, 13 and 15), when the undistorted high symmetric structure with spin-polarization is changed into the lowest energy structure, the energy level spelling due to distortion fails to reverse the level order of occupied and unoccupied molecular orbital (MO) of two type spin states, the spin configuration remains unchanged. In spin restricted and undistorted high symmetric structure, d orbitals participate in the hybridization in MOs, usually by way of a less distorted manner, and weak bonds are formed. In contrast, d orbitals take part in the formation of MOs in the ground state structure, usually in a distorted manner, and strong covalent metallic bonds are formed.

Cyclic Symmetry Finite Element Forced Response Analysis of a Distortion-Tolerant Fan with Boundary Layer Ingestion

NASA Technical Reports Server (NTRS)

Min, J. B.; Reddy, T. S. R.; Bakhle, M. A.; Coroneos, R. M.; Stefko, G. L.; Provenza, A. J.; Duffy, K. P.

2018-01-01

Accurate prediction of the blade vibration stress is required to determine overall durability of fan blade design under Boundary Layer Ingestion (BLI) distorted flow environments. Traditional single blade modeling technique is incapable of representing accurate modeling for the entire rotor blade system subject to complex dynamic loading behaviors and vibrations in distorted flow conditions. A particular objective of our work was to develop a high-fidelity full-rotor aeromechanics analysis capability for a system subjected to a distorted inlet flow by applying cyclic symmetry finite element modeling methodology. This reduction modeling method allows computationally very efficient analysis using a small periodic section of the full rotor blade system. Experimental testing by the use of the 8-foot by 6-foot Supersonic Wind Tunnel Test facility at NASA Glenn Research Center was also carried out for the system designated as the Boundary Layer Ingesting Inlet/Distortion-Tolerant Fan (BLI2DTF) technology development. The results obtained from the present numerical modeling technique were evaluated with those of the wind tunnel experimental test, toward establishing a computationally efficient aeromechanics analysis modeling tool facilitating for analyses of the full rotor blade systems subjected to a distorted inlet flow conditions. Fairly good correlations were achieved hence our computational modeling techniques were fully demonstrated. The analysis result showed that the safety margin requirement set in the BLI2DTF fan blade design provided a sufficient margin with respect to the operating speed range.

The crystal structures of BiTeO 3I, NdTeO 3X (X=Cl, Br) and Bi 5TeO 8.5I 2: some crystal chemistry peculiarities of layered Bi(Ln)Te oxyhalides

NASA Astrophysics Data System (ADS)

Berdonosov, Peter S.; Charkin, Dmitry O.; Kusainova, Ardak M.; Hervoches, Charles H.; Dolgikh, Valeriy A.; Lightfoot, Philip

2000-09-01

Four new layered oxyhalides related to the Sillen family have been prepared and characterized by Rietveld refinement of powder X-ray and neutron diffraction data. BiTeO 3I and NdTeO 3Br both adopt tetragonal symmetry, space group P4/ nmm (for BiTeO 3I, a=4.10811(8), c=27.988(1) Å; NdTeO 3Br, a=4.06603(7), c=26.922(1) Å, at 25°C). The structures are composed of triple and double fluorite-related mixed metal oxide layers separated by single and double halogen layers, in the sequence MTe 2O 5XXMTe 2O 5XM 2O 2X, which may be represented by the symbol X 13X 13X 22, where the subscript signifies the number of halogen layers and the superscript the number of metal sublayers within the fluorite block, by analogy with Sillen's notation. The double fluorite layers are occupied exclusively by Bi, whereas there is an ordered arrangement of Bi/Te within the triple fluorite layers, with Te exclusively occupying the outer sublayers of the block. NdTeO 3Cl adopts an orthorhombically distorted form of this structure type, space group Pmmn, a=4.08096(8), b=4.03441(8), c=25.7582(7) Å at 25°C. Bi 5TeO 8.5I 2 adopts a distorted, non-centrosymmetric version of the simpler X 13 structure type, space group Cmm2, a=5.6878(3), b=5.7230(3), c=9.7260(6) Å, consisting of single halogen layers sandwiched between triple fluorite layers, in which there is partial ordering of the Bi/Te cations.

Tetragonal Lysozyme Nucleation and Crystal Growth: The Role of the Solution Phase

NASA Technical Reports Server (NTRS)

Pusey, Marc L.; Forsythe, Elizabeth; Sumida, John; Maxwell, Daniel; Gorti, Sridhar; Curreri, Peter A. (Technical Monitor)

2002-01-01

Experimental evidence indicates a dominant role of solution phase interactions in nucleating and growing tetragonal lysozyme crystals. These interactions are extensive, even at saturation, and may be a primary cause of misoriented regions in crystals grown on Earth. Microgravity, by limiting interfacial concentrations to diffusion-controlled levels, may benefit crystal quality by also reducing the extent of associated species present at the interface.

A cascaded model of spectral distortions due to spectral response effects and pulse pileup effects in a photon-counting x-ray detector for CT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cammin, Jochen, E-mail: jcammin1@jhmi.edu, E-mail: ktaguchi@jhmi.edu; Taguchi, Katsuyuki, E-mail: jcammin1@jhmi.edu, E-mail: ktaguchi@jhmi.edu; Xu, Jennifer

Purpose: Energy discriminating, photon-counting detectors (PCDs) are an emerging technology for computed tomography (CT) with various potential benefits for clinical CT. The photon energies measured by PCDs can be distorted due to the interactions of a photon with the detector and the interaction of multiple coincident photons. These effects result in distorted recorded x-ray spectra which may lead to artifacts in reconstructed CT images and inaccuracies in tissue identification. Model-based compensation techniques have the potential to account for the distortion effects. This approach requires only a small number of parameters and is applicable to a wide range of spectra andmore » count rates, but it needs an accurate model of the spectral distortions occurring in PCDs. The purpose of this study was to develop a model of those spectral distortions and to evaluate the model using a PCD (model DXMCT-1; DxRay, Inc., Northridge, CA) and various x-ray spectra in a wide range of count rates. Methods: The authors hypothesize that the complex phenomena of spectral distortions can be modeled by: (1) separating them into count-rate independent factors that we call the spectral response effects (SRE), and count-rate dependent factors that we call the pulse pileup effects (PPE), (2) developing separate models for SRE and PPE, and (3) cascading the SRE and PPE models into a combined SRE+PPE model that describes PCD distortions at both low and high count rates. The SRE model describes the probability distribution of the recorded spectrum, with a photo peak and a continuum tail, given the incident photon energy. Model parameters were obtained from calibration measurements with three radioisotopes and then interpolated linearly for other energies. The PPE model used was developed in the authors’ previous work [K. Taguchi et al., “Modeling the performance of a photon counting x-ray detector for CT: Energy response and pulse pileup effects,” Med. Phys. 38(2), 1089–1102 (2011)]. The agreement between the x-ray spectra calculated by the cascaded SRE+PPE model and the measured spectra was evaluated for various levels of deadtime loss ratios (DLR) and incident spectral shapes, realized using different attenuators, in terms of the weighted coefficient of variation (COV{sub W}), i.e., the root mean square difference weighted by the statistical errors of the data and divided by the mean. Results: At low count rates, when DLR < 10%, the distorted spectra measured by the DXMCT-1 were in agreement with those calculated by SRE only, with COV{sub W}'s less than 4%. At higher count rates, the measured spectra were also in agreement with the ones calculated by the cascaded SRE+PPE model; with PMMA as attenuator, COV{sub W} was 5.6% at a DLR of 22% and as small as 6.7% for a DLR as high as 55%. Conclusions: The x-ray spectra calculated by the proposed model agreed with the measured spectra over a wide range of count rates and spectral shapes. The SRE model predicted the distorted, recorded spectra with low count rates over various types and thicknesses of attenuators. The study also validated the hypothesis that the complex spectral distortions in a PCD can be adequately modeled by cascading the count-rate independent SRE and the count-rate dependent PPE.« less

A cascaded model of spectral distortions due to spectral response effects and pulse pileup effects in a photon-counting x-ray detector for CT

PubMed Central

Cammin, Jochen; Xu, Jennifer; Barber, William C.; Iwanczyk, Jan S.; Hartsough, Neal E.; Taguchi, Katsuyuki

2014-01-01

Purpose: Energy discriminating, photon-counting detectors (PCDs) are an emerging technology for computed tomography (CT) with various potential benefits for clinical CT. The photon energies measured by PCDs can be distorted due to the interactions of a photon with the detector and the interaction of multiple coincident photons. These effects result in distorted recorded x-ray spectra which may lead to artifacts in reconstructed CT images and inaccuracies in tissue identification. Model-based compensation techniques have the potential to account for the distortion effects. This approach requires only a small number of parameters and is applicable to a wide range of spectra and count rates, but it needs an accurate model of the spectral distortions occurring in PCDs. The purpose of this study was to develop a model of those spectral distortions and to evaluate the model using a PCD (model DXMCT-1; DxRay, Inc., Northridge, CA) and various x-ray spectra in a wide range of count rates. Methods: The authors hypothesize that the complex phenomena of spectral distortions can be modeled by: (1) separating them into count-rate independent factors that we call the spectral response effects (SRE), and count-rate dependent factors that we call the pulse pileup effects (PPE), (2) developing separate models for SRE and PPE, and (3) cascading the SRE and PPE models into a combined SRE+PPE model that describes PCD distortions at both low and high count rates. The SRE model describes the probability distribution of the recorded spectrum, with a photo peak and a continuum tail, given the incident photon energy. Model parameters were obtained from calibration measurements with three radioisotopes and then interpolated linearly for other energies. The PPE model used was developed in the authors’ previous work [K. Taguchi , “Modeling the performance of a photon counting x-ray detector for CT: Energy response and pulse pileup effects,” Med. Phys. 38(2), 1089–1102 (2011)]. The agreement between the x-ray spectra calculated by the cascaded SRE+PPE model and the measured spectra was evaluated for various levels of deadtime loss ratios (DLR) and incident spectral shapes, realized using different attenuators, in terms of the weighted coefficient of variation (COVW), i.e., the root mean square difference weighted by the statistical errors of the data and divided by the mean. Results: At low count rates, when DLR < 10%, the distorted spectra measured by the DXMCT-1 were in agreement with those calculated by SRE only, with COVW's less than 4%. At higher count rates, the measured spectra were also in agreement with the ones calculated by the cascaded SRE+PPE model; with PMMA as attenuator, COVW was 5.6% at a DLR of 22% and as small as 6.7% for a DLR as high as 55%. Conclusions: The x-ray spectra calculated by the proposed model agreed with the measured spectra over a wide range of count rates and spectral shapes. The SRE model predicted the distorted, recorded spectra with low count rates over various types and thicknesses of attenuators. The study also validated the hypothesis that the complex spectral distortions in a PCD can be adequately modeled by cascading the count-rate independent SRE and the count-rate dependent PPE. PMID:24694136

Large structural modulations in the relaxor ferroelectric and intermediate state of strontium rich members (x>0.6) of the Sr{sub x}Ba{sub 1−x}Nb{sub 2}O{sub 6} (sbn) solid solution series

DOE Office of Scientific and Technical Information (OSTI.GOV)

Graetsch, H.A., E-mail: heribert.graetsch@rub.de

The amplitudes of the positional, occupational and adp modulations of sbn mixed crystals are strongly enhanced for high strontium contents. The increase of structural modulations is accompanied by reduced spontaneous electric polarization largely due to smaller off-center shifts of the niobium atoms. Beyond the room temperature ferroelectric – intermediate transition near x=0.77, anomal large U{sub 33} atomic displacement parameters of the niobium atoms indicate static disorder caused by loss of orientational coupling between residual shifts of Nb atoms in neighboring NbO{sub 6} octahedra. Change of satellite intensities show a reduction from two-dimensional to one-dimensional modulation which is not consistent withmore » tetragonal symmetry. The pseudo-tetragonally twinned crystal structure of sbn82 was refined in the orthorhombic super-space group A2mm(½0γ)000. The apparent tetragonal symmetry of the other investigated sbn samples also seems to be due to pseudo tetragonal twinning with equal twin volumes. The modulations mainly consist of cooperatively tilted NbO{sub 6} octahedra and wave-like ordered incomplete occupation of the largest cation sites (Me2a and b) by Ba{sup 2+} and Sr{sup 2+}. Furthermore, the atomic displacement parameters of the Me2 sites are strongly modulated. - Graphical abstract: Satellite reflections and modulation coefficients in the solid solution series Sr{sub x}Ba{sub 1−x}Nb{sub 2}O{sub 6}. - Highlights: • The modulationed structures are refined for the whole composition range of sbn32–sbn82 in tetragonal and orthorhombic setting. • The amplitudes of positional, occupational and adp modulations increase strongly with the strontium content. • Evidence is presented that the sbn crystals are pseudo tetragonally twinned. • The ferroelectric–intermediate paraelectric transition is not accompanied by a change of symmetry. • Anomal adp of intermediate (non-ferroelectric) sbn82 indicate loss of coupling between off-center shifts of neighboring niobium.« less

Crystal growth and physical properties of SrCu2As2, SrCu2Sb2, and BaCu2Sb2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anand, V.K.; Perera, P. Kanchana; Pandey, Abhishek

2012-06-25

We report the growth of single crystals of SrCu2As2, SrCu2Sb2, SrCu2(As0.84Sb0.16)2, and BaCu2Sb2 using the self-flux technique and their structural, magnetic, thermal, and transport properties that were investigated by powder x-ray diffraction (XRD), magnetic susceptibility χ, specific heat Cp, and electrical resistivity ρ measurements versus temperature T from 1.8 to 350 K. Rietveld refinements of XRD patterns for crushed crystals confirm that SrCu2As2 crystallizes in the ThCr2Si2-type body-centered tetragonal structure (space group I4/mmm) and SrCu2Sb2 crystallizes in the CaBe2Ge2-type primitive tetragonal structure (space group P4/nmm). However, as reported previously, BaCu2Sb2 is found to have a large unit cell consisting ofmore » three blocks. Here a ThCr2Si2-type block is sandwiched between two CaBe2Ge2-type blocks along the c axis with an overall symmetry of I4/mmm, as reported, but likely with a monoclinic distortion. The χ data of all these compounds are diamagnetic and reveal nearly T-independent anisotropic behavior. The χ of SrCu2As2 is found to be larger in the ab plane than along the c axis, as also previously reported for pure and doped BaFe2As2, whereas the χ values of SrCu2Sb2 and BaCu2Sb2 are larger along the c axis. This difference in anisotropy appears to arise from the differences between the crystal structures. The finite values of the Sommerfeld linear specific heat coefficients γ and the T dependences of ρ reveal metallic character of all four compounds. The electronic and magnetic properties indicate that these compounds are sp metals with Cu in the nonmagnetic 3d10 electronic configuration corresponding to the oxidation state Cu+1, as previously predicted theoretically for SrCu2As2 by Singh [ Phys. Rev. B 79 153102 (2009)]. We present a brief review of theoretical and experimental work on the doping character of transition metals for Fe in BaFe2As2. The As–As covalent interlayer bond distances in the collapsed-tetragonal (Ca,Sr,Ba)Cu2As2 compounds are much shorter than the nonbonding As–As distances in BaFe2As2. Thus, the electronic character of the Cu and the strength of the As–As interlayer bonding are both expected to drastically change between weakly Cu-substituted BaFe2As2 and pure BaCu2As2, perhaps via a first-order lattice instability such as a miscibility gap in the Ba(Fe1−xCux)2As2 system.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Peigong; Fan, Caimei, E-mail: fancm@163.com; Wang, Yawen

Graphical abstract: The cubic phase BaTiO{sub 3} nanoparticles can be obtained at 600 °C and changed into tetragonal phase at 900 °C by a dual chelating sol–gel method, and the photocatalytic activities of the photocatalysts calcined at different temperatures were investigated by the removal of humic acid (HA) from water under UV light irradiation. Highlights: ► The humic acid in water was firstly degradated by BaTiO{sub 3} photocatalyst. ► The cubic BaTiO{sub 3} was obtained and changed into tetragonal phase at lower temperature. ► The chelating agents had an important influence on the phase formation of BaTiO{sub 3}. ► Themore » tetragonal phase BaTiO{sub 3} calcined at 900 °C exhibited higher photocatalytic activity under UV irradiation. -- Abstract: In this paper, a dual chelating sol–gel method was used to synthesize BaTiO{sub 3} nanoparticles by using acetylacetone and citric acid as chelating agents. The samples calcined at different temperatures were analyzed by thermogravimetric and differential thermal analysis (TG-DTA), X-ray diffraction (XRD), X-ray photoelectron spectra (XPS), scanning electron microscope (SEM) and UV–vis diffuse reflectance spectra (UV–vis). The results indicated that cubic phase BaTiO{sub 3} nanoparticles about 19.6 nm can be obtained at 600 °C and changed into tetragonal phase at 900 °C about 97.1 nm. All the BaTiO{sub 3} nanoparticles showed effective photocatalytic activities on the removal of humic acid (HA) under UV light irradiation. A comparison of single (acetylacetone or citric acid) and dual chelating (acetylacetone and citric acid) synthetic processes was also studied and the results demonstrated that the dual chelating agents indeed reduced phase transformation temperature from cubic to tetragonal BaTiO{sub 3}.« less

Tetragonal Almandine, (Fe,Mg,Ca,Na)3(Al,Si,Mg)2Si3O12, a New High-Pressure Mineral from the Shergotty Impact on Mars: an Integrated FESEM-EPMA-Synchrotron Diffraction Investigation

NASA Astrophysics Data System (ADS)

Ma, C.; Tschauner, O. D.

2016-12-01

The combination of FESEM-EDS-EBSD, EPMA, and synchrotron microdiffraction is developing into a powerful tool for identification of micron-scale minerals in rocks such as high-pressure phases in shocked meteorites. During a nanomineralogy investigation of the Shergotty meteorite using this approach, we have identified a new shock-induced high-pressure silicate, majoritic almandine with a tetragonal I41/a structure, in an impact melt pocket. The Shergotty meteorite, which fell in the Gaya district, Bihar, India in 1865, is a Martian basaltic shergottite with shock features. Tetragonal almandine in Shergotty occurs as aggregates of subhedral crystals, 0.8 - 2.5 µm in diameter, along with stishovite in the central region of a shock melt pocket, showing an empirical formula of (Fe1.16Ca0.75Mg0.61Na0.42Mn0.03K0.01)(Al1.16Si0.63Mg0.19Ti0.02)Si3O12. Its general formula is (Fe,Mg,Ca,Na)3(Al,Si,Mg)2Si3O12. EBSD indicated this phase has a garnet-related structure. Synchrotron X-ray diffraction revealed that this garnet has actually a tetragonal structure (I41/a) with unit cell dimensions: a = 11.585(9) Å, c = 11.63(4) Å, V = 1561(7) Å3, and Z = 8. Tetragonal almandine is the polymorph of cubic almandine, a new high-pressure garnet mineral, formed by shock metamorphism via the Shergotty impact event on Mars. It apparently crystallized from Fe-rich shock-induced melt under high-pressure and high-temperature conditions.

Synthesis and thermal stability of zirconia and yttria-stabilized zirconia microspheres.

PubMed

Leib, Elisabeth W; Vainio, Ulla; Pasquarelli, Robert M; Kus, Jonas; Czaschke, Christian; Walter, Nils; Janssen, Rolf; Müller, Martin; Schreyer, Andreas; Weller, Horst; Vossmeyer, Tobias

2015-06-15

Zirconia microparticles produced by sol-gel synthesis have great potential for photonic applications. To this end, identifying synthetic methods that yield reproducible control over size uniformity is important. Phase transformations during thermal cycling can disintegrate the particles. Therefore, understanding the parameters driving these transformations is essential for enabling high-temperature applications. Particle morphology is expected to influence particle processability and stability. Yttria-doping should improve the thermal stability of the particles, as it does in bulk zirconia. Zirconia and YSZ particles were synthesized by improved sol-gel approaches using fatty acid stabilizers. The particles were heated to 1500 °C, and structural and morphological changes were monitored by SEM, ex situ XRD and high-energy in situ XRD. Zirconia particles (0.4-4.3 μm in diameter, 5-10% standard deviation) synthesized according to the modified sol-gel approaches yielded significantly improved monodispersities. As-synthesized amorphous particles transformed to the tetragonal phase at ∼450 °C with a volume decrease of up to ∼75% and then to monoclinic after heating from ∼650 to 850 °C. Submicron particles disintegrated at ∼850 °C and microparticles at ∼1200 °C due to grain growth. In situ XRD revealed that the transition from the amorphous to tetragonal phase was accompanied by relief in microstrain and the transition from tetragonal to monoclinic was correlated with the tetragonal grain size. Early crystallization and smaller initial grain sizes, which depend on the precursors used for particle synthesis, coincided with higher stability. Yttria-doping reduced grain growth, stabilized the tetragonal phase, and significantly improved the thermal stability of the particles. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

Ferroic phase transition of tetragonal Pb0.6-xCaxBi0.4(Ti0.75Zn0.15Fe0.1)O3 ceramics: Factors determining Curie temperature

NASA Astrophysics Data System (ADS)

Yu, Jian; An, Fei-fei; Cao, Fei

2014-05-01

In this paper, ferroelectric phase transitions of Pb0.6-xCaxBi0.4(Ti0.75Zn0.15Fe0.1)O3 with x ≤ 0.20 ceramics were experimentally measured and a change from first-order to relaxor was found at a critical composition x ˜ 0.19. With increasing Ca content of x ≤ 0.18, Curie temperature and tetragonality was found decrease but piezoelectric constant and dielectric constant increase in a quadratic polynomial relationship as a function of x, while the ferroic Curie temperature and ferroelastic ordering parameter of tetragonality are correlated in a quadratic polynomial relationship. Near the critical composition of ferroic phase transition from first-order to relaxor, the Pb0.42Ca0.18Bi0.4(Ti0.75Zn0.15Fe0.1)O3 and 1 mol % Nb + 0.5 mol % Mg co-doped Pb0.44Ca0.16Bi0.4(Ti0.75Zn0.15Fe0.1)O3 ceramics exhibit a better anisotropic piezoelectric properties than those commercial piezoceramics of modified-PbTiO3 and PbNb2O6. At last, those factors including reduced mass of unit cell, mismatch between cation size and anion cage size, which affect ferroic Curie temperature and ferroelastic ordering parameter (tetragonality) of tetragonal ABO3 perovskites, are analyzed on the basis of first principle effective Hamiltonian and the reduced mass of unit cell is argued a more universal variable than concentration to determine Curie temperature in a quadratic polynomial relationship over various perovskite-structured solid solutions.

Strainmeters and tiltmeters in geophysics

NASA Technical Reports Server (NTRS)

Goulty, N. R.

1976-01-01

Several types of sensitive strainmeters and tiltmeters have been developed, and it is now becoming clear which geophysical applications are most suitable for these instruments. In general, strainmeters and tiltmeters are used for observing ground deformation at periods of minutes to days. Small-scale lateral inhomogeneities at the instrument sites distort signals by a few percent, although the effects of large structures can be calculated. In earth tide work these lateral inhomogeneities and unknown ocean loading signals prevent accurate values of the regional tide from being obtained. This limits tidal investigations to looking for temporal variations, possibly associated with pre-earthquake dilatancy, and spatial variations caused by gross elasticity contrasts in the local geological structure. Strainmeters and tiltmeters are well suited for observing long-period seismic waves, seismic slip events on faults and volcano tumescence, where small site-induced distortions in the measured signals are seldom important.

First-principles study on structural, thermal, mechanical and dynamic stability of T'-MoS2.

PubMed

Liu, Y C; Wang, V; Xia, M G; Zhang, S L

2017-03-08

Using first-principles density functional theory calculations, we investigate the structure, stability, optical modes and electronic band gap of a distorted tetragonal MoS 2 monolayer (T'-MoS 2 ). Our simulated scanning tunnel microscopy (STM) images of T'-MoS 2 are dramatically similar to those STM images which were identified as K x (H 2 O) y MoS 2 from a previous experimental study. This similarity suggests that T'-MoS 2 might have already been experimentally observed, but due to being unexpected was misidentified. Furthermore, we verify the stability of T'-MoS 2 from the thermal, mechanical and dynamic aspects, by ab initio molecular dynamics simulation, elastic constants evaluation and phonon band structure calculation based on density functional perturbation theory, respectively. In addition, we calculate the eigenfrequencies and eigenvectors of the optical modes of T'-MoS 2 at [Formula: see text] point and distinguish their Raman and infrared activity by pointing out their irreducible representations using group theory. At the same time, we compare the Raman modes of T'-MoS 2 with those of H-MoS 2 and T-MoS 2 . Our results provide useful guidance for further experimental identification and characterization of T'-MoS 2 .

The fcc - bcc structural transition: I. A band theoretical study for Li, K, Rb, Ca, Sr, and the transition metals Ti and V

NASA Astrophysics Data System (ADS)

Sliwko, V. L.; Mohn, P.; Schwarz, K.; Blaha, P.

1996-02-01

Employing a high-precision band structure method (FP LAPW - full potential linearized augmented plane wave) we calculate the total energy variation along the tetragonal distortion path connecting the body centred cubic (bcc) and the face centred cubic (fcc) structures. The total energy along this Bain transformation is calculated, varying c/a and volume, providing a first-principles energy surface which has two minima as a function of c/a. These are shallow and occur for the sp metals at the two cubic structures, while Ti (V) has a minimum at fcc (bcc) but a saddle point (i.e. a minimum in volume and a maximum with respect to c/a) at the other cubic structure. These features can be analysed in terms of an interplay between the Madelung contribution and the band energies. Our total energy results allow us to calculate the elastic constants 0953-8984/8/7/006/img1 and 0953-8984/8/7/006/img2 and to study the influence of pressure on the phase stability. These energy surfaces will be used in part II of this paper to investigate finite-temperature effects by mapping them to a Landau - Ginzburg expansion.

High-Temperature Formation Phases and Crystal Structure of Hot-Pressed Thermoelectric CuGaTe2 with Chalcopyrite-Type Structure

NASA Astrophysics Data System (ADS)

Fujii, Yosuke; Kosuga, Atsuko

2017-11-01

Polycrystalline CuGaTe2 with a chalcopyrite-type structure consolidated by hot-pressing is a potential candidate as a medium-temperature thermoelectric (TE) material. However, its high-temperature formation phases have rarely been reported to date. Here, we investigated the temperature-dependent formation phases and crystal structure at 300-800 K of hot-pressed CuGaTe2. From synchrotron x-ray diffraction data and crystal structure analysis of the heating and cooling processes, it was clarified that a certain amount of impurity phases, such as Te and CuTe, precipitated from the CuGaTe2 matrix when the temperature was increased (to 500-650 K). This is the temperature range where CuGaTe2 has been reported to show high TE performance. After CuGaTe2 was heated to 800 K, such impurity phases remained, even when cooled to room temperature. They also affected the tetragonal distortion and the x-coordinate of Te in the CuGaTe2 matrix, probably due to deficiencies of Cu and Te in the matrix. Our results reveal detailed information on the formation phases of CuGaTe2 at high temperature and thus provide insight for evaluation of its high-temperature stability and transport properties.

Interfacial coupling and polarization of perovskite ABO3 heterostructures

NASA Astrophysics Data System (ADS)

Wu, Lijun; Wang, Zhen; Zhang, Bangmin; Yu, Liping; Chow, G. M.; Tao, Jing; Han, Myung-Geun; Guo, Hangwen; Chen, Lina; Plummer, E. W.; Zhang, Jiandi; Zhu, Yimei

2017-02-01

Interfaces with subtle difference in atomic and electronic structures in perovskite ABO3 heterostructures often yield intriguingly different properties, yet their exact roles remain elusive. In this article, we report an integrated study of unusual transport, magnetic, and structural properties of Pr0.67Sr0.33MnO3 (PSMO) films and La0.67Sr0.33MnO3 (LSMO) films of various thicknesses on SrTiO3 (STO) substrate. In particular, using atomically resolved imaging and electron energy-loss spectroscopy (EELS), we measured interface related local lattice distortion, BO6 octahedral rotation and cation-anion displacement induced polarization. In the very thin PSMO film, an unexpected interface-induced ferromagnetic polaronic insulator phase was observed during the cubic-to-tetragonal phase transition of the substrate STO, due to the enhanced electron-phonon interaction and atomic disorder in the film. On the other hand, for the very thin LSMO films we observed a remarkably deep polarization in non-ferroelectric STO substrate near the interface. Combining the experimental results with first principles calculations, we propose that the observed deep polarization is induced by an electric field originating from oxygen vacancies that extend beyond a dozen unit-cells from the interface, thus providing important evidence of the role of defects in the emergent interface properties of transition metal oxides.

Near Edge X-Ray Absorption and X-Ray Photoelectron Diffraction Studies of the Structural Environment of Ge-Si Systems

NASA Astrophysics Data System (ADS)

Castrucci, P.; Gunnella, R.; Pinto, N.; Bernardini, R.; de Crescenzi, M.; Sacchi, M.

Near edge X-ray absorption spectroscopy (XAS), X-ray photoelectron diffraction (XPD) and Auger electron diffraction (AED) are powerful techniques for the qualitative study of the structural and electronic properties of several systems. The recent development of a multiple scattering approach to simulating experimental spectra opened a friendly way to the study of structural environments of solids and surfaces. This article reviews recent X-ray absorption experiments using synchrotron radiation which were performed at Ge L edges and core level electron diffraction measurements obtained using a traditional X-ray source from Ge core levels for ultrathin Ge films deposited on silicon substrates. Thermodynamics and surface reconstruction have been found to play a crucial role in the first stages of Ge growth on Si(001) and Si(111) surfaces. Both techniques show the occurrence of intermixing processes even for room-temperature-grown Ge/Si(001) samples and give a straightforward measurement of the overlayer tetragonal distortion. The effects of Sb as a surfactant on the Ge/Si(001) interface have also been investigated. In this case, evidence of layer-by-layer growth of the fully strained Ge overlayer with a reduced intermixing is obtained when one monolayer of Sb is predeposited on the surface.

Why is the antipodal effect in closo-1-SB9H9 so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods.

PubMed

Hnyk, Drahomír; Wann, Derek A; Holub, Josef; Samdal, Svein; Rankin, David W H

2011-06-07

The molecular structure of 1-thia-closo-decaborane(9), 1-SB(9)H(9), has been determined by the concerted use of gas electron diffraction and quantum-chemical calculations. Assuming C(4v) symmetry, the cage structure was distorted from a symmetrically bicapped square antiprism (D(4d) symmetry) mainly through substantial expansion of the tetragonal belt of boron atoms adjacent to sulfur. The S-B and (B-B)(mean) distances are well determined with r(h1) = 193.86(14) and 182.14(8) pm, respectively. Geometrical parameters calculated using the MP2(full)/6-311++G** method and at levels reported earlier [MP2(full)/6-311G**, B3LYP/6-311G** and B3LYP/cc-pVQZ], as well as calculated vibrational amplitudes and (11)B NMR chemical shifts, are in good agreement with the experimental findings. In particular, the so-called antipodal chemical shift of apical B(10) (71.8 ppm) is reproduced well by the GIAO-MP2 calculations and its large magnitude is schematically accounted for, as is the analogous antipodal chemical shift of B(12) in the twelve-vertex closo-1-SB(11)H(11).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bugaris, Daniel E.; Malliakas, Christos D.; Han, Fei

A new polymorph of the RE 2Ru 3Ge 5 (RE = Pr, Sm, Dy) compounds has been grown as single crystals via an indium flux. These compounds crystallize in tetragonal space group P4/mnc with the Sc 2Fe 3Si 5-type structure, having lattice parameters a = 11.020(2) Å and c = 5.853(1) Å for RE = Pr, a = 10.982(2) Å and c = 5.777(1) Å for RE = Sm, and a = 10.927(2) Å and c = 5.697(1) Å for RE = Dy. These materials exhibit a structural transition at low temperature, which is attributed to an apparent charge densitymore » wave (CDW). Both the high-temperature average crystal structure and the low-temperature incommensurately modulated crystal structure (for Sm 2Ru 3Ge 5 as a representative) have been solved. The charge density wave order is manifested by periodic distortions of the onedimensional zigzag Ge chains. From X-ray diffraction, charge transport (electrical resistivity, Hall effect, magnetoresistance), magnetic measurements, and heat capacity, the ordering temperatures (T CDW) observed in the Pr and Sm analogues are ~200 and ~175 K, respectively. The charge transport measurement results indicate an electronic state transition happening simultaneously with the CDW transition. X-ray absorption near-edge spectroscopy (XANES) and electronic band structure results are also reported.« less

Phase Transitions in Tetramethylammonium Hexachlorometalate Compounds (TMA) 2MCl 6 (M = U, Np, Pt, Sn, Hf, Zr)

DOE PAGES

Autillo, Matthieu; Wilson, Richard E.

2017-09-22

A study of the phase transitions occurring in tetramethylammonium hexachlorometalate compounds with M = U IV, Np IV, Zr IV, Sn IV, Hf IV and Pt IV were performed using single-crystal X-ray diffraction across the temperature range 120 - 400K. When the crystals were cooled, movement of the octahedral [MCl 6] 2- anions induces a phase transition from Fm3m to Fd3c with a doubling of the unit cell. For the actinide compounds, no correlation between the f-electron configuration and the transition temperature was observed, instead, a correlation between the transition temperatures and both the [MCl 6] 2- anion and themore » TMA cation size is highlighted. Two phase transitions were observed and characterized. The first phase transition occurs with the ordering of the TMA cation and the second from a rotation of the [MCl 6] 2- octahedra. A third phase transition was observed at lower temperatures and was ascribed to a tetragonal distortion of the [MCl 6] 2- anions. Synthesis and study of their deuterated compounds did not show a significant isotope effect. As a result, Raman spectra performed on the protonated and deuterated compounds indicate only weak hydrogen bonding interactions between the TMA cations and the [MCl 6] 2- octahedra.« less

High-Temperature Formation Phases and Crystal Structure of Hot-Pressed Thermoelectric CuGaTe2 with Chalcopyrite-Type Structure

NASA Astrophysics Data System (ADS)

Fujii, Yosuke; Kosuga, Atsuko

2018-06-01

Polycrystalline CuGaTe2 with a chalcopyrite-type structure consolidated by hot-pressing is a potential candidate as a medium-temperature thermoelectric (TE) material. However, its high-temperature formation phases have rarely been reported to date. Here, we investigated the temperature-dependent formation phases and crystal structure at 300-800 K of hot-pressed CuGaTe2. From synchrotron x-ray diffraction data and crystal structure analysis of the heating and cooling processes, it was clarified that a certain amount of impurity phases, such as Te and CuTe, precipitated from the CuGaTe2 matrix when the temperature was increased (to 500-650 K). This is the temperature range where CuGaTe2 has been reported to show high TE performance. After CuGaTe2 was heated to 800 K, such impurity phases remained, even when cooled to room temperature. They also affected the tetragonal distortion and the x-coordinate of Te in the CuGaTe2 matrix, probably due to deficiencies of Cu and Te in the matrix. Our results reveal detailed information on the formation phases of CuGaTe2 at high temperature and thus provide insight for evaluation of its high-temperature stability and transport properties.

Structural characterization of niobium oxide thin films grown on SrTiO3 (111) and (La,Sr)(Al,Ta)O3 (111) substrates

NASA Astrophysics Data System (ADS)

Dhamdhere, Ajit R.; Hadamek, Tobias; Posadas, Agham B.; Demkov, Alexander A.; Smith, David J.

2016-12-01

Niobium oxide thin films have been grown by molecular beam epitaxy on SrTiO3 (STO) (111) and (La0.18Sr0.82)(Al0.59Ta0.41)O3 (LSAT) (111) substrates. Transmission electron microscopy (TEM) confirmed the formation of high quality films with coherent interfaces. Films grown with higher oxygen pressure on STO (111) resulted in a (110)-oriented NbO2 phase with a distorted rutile structure, which can be described as body-centered tetragonal. The a lattice parameter of NbO2 was determined to be ˜13.8 Å in good agreement with neutron diffraction results published in the literature. Films grown on LSAT (111) at lower oxygen pressure produced the NbO phase with a defective rock salt cubic structure. The NbO lattice parameter was determined to be a ≈ 4.26 Å. The film phase/structure identification from TEM was in good agreement with in situ x-ray photoelectron spectroscopy measurements that confirmed the dioxide and monoxide phases, respectively. The atomic structure of the NbO2/STO and NbO/LSAT interfaces was determined based on comparisons between high-resolution electron micrographs and image simulations.

Modeling of Materials for Energy Storage: A Challenge for Density Functional Theory

NASA Astrophysics Data System (ADS)

Kaltak, Merzuk; Fernandez-Serra, Marivi; Hybertsen, Mark S.

Hollandite α-MnO2 is a promising material for rechargeable batteries and is studied extensively in the community because of its interesting tunnel structure and the corresponding large capacity for lithium as well as sodium ions. However, the presence of partially reduced Mn ions due to doping with Ag or during lithiation makes hollandite a challenging system for density functional theory and the conventionally employed PBE+U method. A naive attempt to model the ternary system LixAgyMnO2 with density functionals, similar to those employed for the case y = 0 , fails and predicts a strong monoclinic distortion of the experimentally observed tetragonal unit cell for Ag2Mn8O16. Structure and binding energies are compared with experimental data and show the importance of van der Waals interactions as well as the necessity for an accurate description of the cooperative Jan-Teller effects for silver hollandite AgyMnO2. Based on these observations a ternary phase diagram is calculated allowing to predict the physical and chemical properties of LixAgyMnO2, such as stable stoichiometries, open circuit voltages, the formation of Ag metal and the structural change during lithiation. Department of Energy (DOE) under award #DE-SC0012673.

Effect of chemical pressure on competition and cooperation between polar and antiferrodistortive distortions in sodium niobate

NASA Astrophysics Data System (ADS)

Jauhari, Mrinal; Mishra, S. K.; Mittal, R.; Sastry, P. U.; Chaplot, S. L.

2017-12-01

We present results obtained from a combination of dielectric and x-ray diffraction measurements for compositional design of (1 -x )NaNb O3-x BaTi O3(NNBT x ) , which can induce interferroelectric phase transitions. Anomalies are observed in dielectric measurements performed for various compositions at 300 K, as well as at different temperatures for NNBT03. We observed the appearance(disappearance) of the superlattice reflections along with change in the intensities of the main perovskite peaks in the powder x-ray diffraction data, which provide clear evidences for structural phase transitions with composition and temperature. We found that increasing the concentration of BaTi O3 leads to the suppression of out-of-phase rotation of octahedra and an increment in tetragonality (c /a ratio), which promotes the polar mode at room temperature. The temperature-dependent powder diffraction study shows that the ferroelectric rhombohedral phase of pure sodium niobate gets suppressed for the composition x =0.03 , and the monoclinic phase C c gets stabilized at low temperature. The monoclinic phase is believed to provide for a flexible polarization rotation and is considered to be directly linked to the high-performance piezoelectricity in materials due to presence of more easy axes for spontaneous polarizations than the rhombohedral phase.

Low-symmetry sphere packings of simple surfactant micelles induced by ionic sphericity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Sung A.; Jeong, Kyeong-Jun; Yethiraj, Arun

We report the discovery of an ionic small molecule surfactant that undergoes water-drive self- assembly into quasispherical micelles, which pack into the first lyotropic liquid crystalline Frank–Kasper σ phase. Small-angle X-ray scattering studies indicate that this unexpected, low-symmetry phase is characterized by a tetragonal unit cell, in which 30 sub-2 nm micelles of five discrete types are arranged into a tetrahedral close packing with exceptional translational order. Varying the relative amounts of surfactant and water in these lyotropic phases enables formation of a Frank–Kasper A15 sphere packing and a more common body-centered cubic structure. MD simulations reveal that the symmetrymore » breaking that drives the selection of the σ and A15 phases arises from a delicate interplay between the drive to maintain local spherical particle symmetry and the maximization of electrostatic cohesion between the soft micellar particles.« less

Low-symmetry sphere packings of simple surfactant micelles induced by ionic sphericity

DOE PAGES

Kim, Sung A.; Jeong, Kyeong-Jun; Yethiraj, Arun; ...

2017-04-03

We report the discovery of an ionic small molecule surfactant that undergoes water-drive self- assembly into quasispherical micelles, which pack into the first lyotropic liquid crystalline Frank–Kasper σ phase. Small-angle X-ray scattering studies indicate that this unexpected, low-symmetry phase is characterized by a tetragonal unit cell, in which 30 sub-2 nm micelles of five discrete types are arranged into a tetrahedral close packing with exceptional translational order. Varying the relative amounts of surfactant and water in these lyotropic phases enables formation of a Frank–Kasper A15 sphere packing and a more common body-centered cubic structure. MD simulations reveal that the symmetrymore » breaking that drives the selection of the σ and A15 phases arises from a delicate interplay between the drive to maintain local spherical particle symmetry and the maximization of electrostatic cohesion between the soft micellar particles.« less

Optical properties of tetragonal and nanoscale BiFeO3

NASA Astrophysics Data System (ADS)

Chen, P.; Xu, X. S.; Musfeldt, J. L.; Santulli, A. C.; Koenigsmann, C.; Wong, S. S.; Podraza, N. J.; Melville, A.; Vlahos, E.; Gopalan, V.; Schlom, D. G.; Ramesh, R.

2010-03-01

We measured the optical properties of tetragonal thin film and nanoscale rhombohedral BiFeO3 in the range from near infrared to the near ultraviolet. The absorption spectrum in the tetragonal film is overall blue-shifted compared with that of the rhombohedral BiFeO3 film. It shows an absorption onset near 2.25 eV, a direct 3.1 eV band gap, and charge transfer excitations that are ˜0.4 eV higher than those of the rhombohedral counterpart. In the nanoparticles, the band gap decreases from 2.7 eV to ˜2.3 eV, and the well-known 3.2 and 4.5 eV charge transfer excitations split into multiplets. We discuss these results in terms of structural strain, surface strain, and local symmetry breaking.

Development of dielectrophoresis MEMS device for PC12 cell patterning to elucidate nerve-network generation

NASA Astrophysics Data System (ADS)

Nakamachi, Eiji; Koga, Hirotaka; Morita, Yusuke; Yamamoto, Koji; Sakamoto, Hidetoshi

2018-01-01

We developed a PC12 cell trapping and patterning device by combining the dielectrophoresis (DEP) methodology and the micro electro mechanical systems (MEMS) technology for time-lapse observation of morphological change of nerve network to elucidate the generation mechanism of neural network. We succeeded a neural network generation, which consisted of cell body, axon and dendrites by using tetragonal and hexagonal cell patterning. Further, the time laps observations was carried out to evaluate the axonal extension rate. The axon extended in the channel and reached to the target cell body. We found that the shorter the PC12 cell distance, the less the axonal connection time in both tetragonal and hexagonal structures. After 48 hours culture, a maximum success rate of network formation was 85% in the case of 40 μm distance tetragonal structure.

Anisotropic polaron localization and spontaneous symmetry breaking: Comparison of cation-site acceptors in GaN and ZnO

NASA Astrophysics Data System (ADS)

Sun, Y. Y.; Abtew, Tesfaye A.; Zhang, Peihong; Zhang, S. B.

2014-10-01

The behavior of cation substitutional hole doping in GaN and ZnO is investigated using hybrid density functional calculations. Our results reveal that Mg substitution for Ga (MgGa) in GaN can assume three different configurations. Two of the configurations are characterized by the formation of defect-bound small polaron (i.e., a large structural distortion accompanied by hole localization on one of the neighboring N atoms). The third one has a relatively small but significant distortion that is characterized by highly anisotropic polaron localization. In this third configuration, MgGa exhibits both effective-mass-like and noneffective-mass-like characters. In contrast, a similar defect in ZnO, LiZn, cannot sustain the anisotropic polaron in the hybrid functional calculation, but undergoes spontaneous breaking of a mirror symmetry through a mechanism driven by the hole localization. Finally, using NaZn in ZnO as an example, we show that the deep acceptor levels of the small-polaron defects could be made shallower by applying compressive strain to the material.

Main types of optical beams giving predominant contributions to the light backscatter for the irregular hexagonal columns

NASA Astrophysics Data System (ADS)

Shishko, Victor A.; Konoshonkin, Alexander V.; Kustova, Natalia V.; Borovoi, Anatoli G.

2017-11-01

This work presents the estimation of contribution of the main types of optical beams to the light backscatter for randomly oriented hexagonal ice column, the right dihedral angle of which was distorted within the range of 0° (regular particle) to 10°. Calculations were obtained within the physical optics approximation. The wavelength was 532 nm and the refractive index was 1.3116. The results showed that the total contribution of the main types of optical beams to the total backscattering cross section reach the value of 85% at small distortion angle of the hexagonal column and at substantial distortion angle the total contribution of the main types of optical beams decrease up to 55% of the total backscattering cross section. The obtained conclusions can significantly reduce the calculation time in the case when there is no need for high accuracy of the calculation.

Effects of Mach number on pitot-probe displacement in a turbulent boundary layer

NASA Technical Reports Server (NTRS)

Allen, J. M.

1974-01-01

Experimental pitot-probe-displacement data have been obtained in a turbulent boundary layer at a local free-stream Mach number of 4.63 and unit Reynolds number of 6.46 million meter. The results of this study were compared with lower Mach number results of previous studies. It was found that small probes showed displacement only, whereas the larger probes showed not only displacement but also distortion of the shape of the boundary-layer profile. The distortion pattern occurred lower in the boundary layer at the higher Mach number than at the the lower Mach number. The maximum distortion occurred when the center of the probe was about one probe diameter off the test surface. For probes in the wall contact position, the indicated Mach numbers were, for all probes tested, close to the true profile. Pitot-probe displacement was found to increase significantly with increasing Mach number.

Structural and electronic phase transitions of MoTe2 induced by Li ionic gating

NASA Astrophysics Data System (ADS)

Hwang, Jeongwoon; Zhang, Chenxi; Cho, Kyeongjae

2017-12-01

Monolayer MoTe2 has semiconducting and semimetallic phases with small energy difference, and the relative stability is readily reversed by gating. By first-principles calculations, we investigate the changes in atomic structure, electronic structure, and relative stability of two phases induced by Li ionic gating. To model Li ionic gating, we employ two approaches; one is direct adsorption of Li on MoTe2 and the other is introducing non-contacting Li plate over MoTe2. We show phonon instability in H-phase of MoTe2 with increasing the amount of charge transfer from Li, which implies a large electron-phonon coupling in the system resulting in a charge density wave state. Structural distortion is also observed in highly doped T d phase. The transition energy barrier from distorted H phase to distorted T d phase is reduced considerably compared to that of pristine MoTe2.

Carbon concentration measurements by atom probe tomography in the ferritic phase of high-silicon steels

DOE PAGES

Rementeria, Rosalia; Poplawsky, Jonathan D.; Aranda, Maria M.; ...

2016-12-19

Current studies using atom probe tomography (APT) show that bainitic ferrite formed at low temperature contains more carbon than what is consistent with the paraequilibrium phase diagram. However, nanocrystalline bainitic ferrite exhibits a non-homogeneous distribution of carbon atoms in arrangements with specific compositions, i.e. Cottrell atmospheres, carbon clusters, and carbides, in most cases with a size of a few nanometers. The ferrite volume within a single platelet that is free of these carbon-enriched regions is extremely small. Proximity histograms can be compromised on the ferrite side, and a great deal of care should be taken to estimate the carbon contentmore » in regions of bainitic ferrite free from carbon agglomeration. For this purpose, APT measurements were first validated for the ferritic phase in a pearlitic sample and further performed for the bainitic ferrite matrix in high-silicon steels isothermally transformed between 200 °C and 350 °C. Additionally, results were compared with the carbon concentration values derived from X-ray diffraction (XRD) analyses considering a tetragonal lattice and previous APT studies. In conclusion, the present results reveal a strong disagreement between the carbon content values in the bainitic ferrite matrix as obtained by APT and those derived from XRD measurements. Those differences have been attributed to the development of carbon-clustered regions with an increased tetragonality in a carbon-depleted matrix.« less

Multi-applicative tetragonal TiO2/SnO2 nanocomposites for photocatalysis and gas sensing

NASA Astrophysics Data System (ADS)

Patil, S. M.; Dhodamani, A. G.; Vanalakar, S. A.; Deshmukh, S. P.; Delekar, S. D.

2018-04-01

TiO2-based mixed metal oxide heteronanostructures have multiple applications in photocatalysis and gas sensing because of their charge transport properties. In this study, we prepared tetragonal TiO2/SnO2 nanocomposites (NCs) with different weight percentages using a simple wet impregnation method. The physicochemical properties of the NCs were investigated using X-ray diffraction, Fourier transform-infrared spectroscopy, ultraviolet-visible spectroscopy, field-emission scanning electron microscopy, energy dispersive X-ray spectroscopy, transmission electron microscopy, and Brunauer-Emmett-Teller surface area analysis. The results showed that the surface area of the NCs increased significantly and the anatase TiO2 was sensitized after the addition of a small amount of cassiterite SnO2 NPs. We systematically studied the as-prepared NCs during the photocatalytic degradation of Congo Red dye under visible light irradiation (λ > 420 nm) and NH3 gas sensing, which demonstrated the efficient photocatalytic performance and the superior sensing response of the catalyst with a weight composition of 25% SnO2 in TiO2 (4:1) compared with the other NCs or the bare individual nanoparticles. The improved photocatalytic and gas sensing performance of the TiO2/SnO2 (4:1) NCs may be attributed to the increased active surface area, the increased adsorption of the dye and target gas molecules, as well as efficient electron-hole charge separation and transfer.

High thermal stability of La 2O 3 and CeO 2-stabilized tetragonal ZrO 2

DOE PAGES

Wang, Shichao; Xie, Hong; Lin, Yuyuan; ...

2016-02-15

Catalyst support materials of tetragonal ZrO 2, stabilized by either La 2O 3 (La 2O 3-ZrO 2) or CeO 2 (CeO 2-ZrO 2), were synthesized under hydrothermal conditions at 200 °C with NH 4OH or tetramethylammonium hydroxide as the mineralizer. From In Situ synchrotron powder X-ray diffraction and small-angle X-ray scattering measurements, the calcined La 2O 3-ZrO 2 and CeO 2-ZrO 2 supports were nonporous nanocrystallites that exhibited rectangular shapes with thermal stability up to 1000 °C in air. These supports had an average size of ~10 nm and a surface area of 59-97 m 2/g. The catalysts Pt/La 2Omore » 3-ZrO 2 and Pt/CeO 2-ZrO 2 were prepared by using atomic layer deposition with varying Pt loadings from 6.3-12.4 wt %. Mono-dispersed Pt nanoparticles of ~3 nm were obtained for these catalysts. As a result, the incorporation of La 2O 3 and CeO 2 into the t-ZrO 2 structure did not affect the nature of the active sites for the Pt/ZrO 2 catalysts for the water-gas-shift (WGS) reaction.« less

Effect of modification methods on the surface properties and n-butane isomerization performance of La/Ni-promoted SO42-/ZrO2-Al2O3

NASA Astrophysics Data System (ADS)

Wang, Pengzhao; Zhang, Jiaoyu; Han, Chaoyi; Yang, Chaohe; Li, Chunyi

2016-08-01

The La and/or Ni was introduced into alumina-promoted sulfated zirconia by impregnation and co-precipitation to improve the catalytic property of n-butane isomerization. Catalysts characterization shows that the addition of La/Ni has a remarkable influence on the surface and textual properties depending on the modification method. The impregnation of La/Ni facilitates the transformation of a small amount of tetragonal zirconia into monoclinic phase, while the co-precipitation improves the stability of tetragonal ZrO2. H2-TPR indicates that the addition of La/Ni changes the interaction between SO42- and supports, which affects the acidity on the surface. Specifically, the Lewis acidity is significantly enhanced by either modification method. The co-precipitation reserves almost all of the Brønsted acid sites, while the impregnation causes a remarkable decrease of Brønsted acid sites. Reaction results demonstrate that the co-precipitation exhibits a significant advantage over impregnation that the higher conversion of n-butane and selectivity to isobutane are obtained on the catalyst prepared by co-precipitation. The increase of catalytic activity is ascribed to the accelerated activation rate of n-butane molecules by hydride subtraction on the Lewis acid sites at higher reaction temperature. Furthermore, the addition of La/Ni improves the selectivity to isobutane by inhibiting the bimolecular reaction.

Multiscale modeling for ferroelectric materials: identification of the phase-field model’s free energy for PZT from atomistic simulations

NASA Astrophysics Data System (ADS)

Völker, Benjamin; Landis, Chad M.; Kamlah, Marc

2012-03-01

Within a knowledge-based multiscale simulation approach for ferroelectric materials, the atomic level can be linked to the mesoscale by transferring results from first-principles calculations into a phase-field model. A recently presented routine (Völker et al 2011 Contin. Mech. Thermodyn. 23 435-51) for adjusting the Helmholtz free energy coefficients to intrinsic and extrinsic ferroelectric material properties obtained by DFT calculations and atomistic simulations was subject to certain limitations: caused by too small available degrees of freedom, an independent adjustment of the spontaneous strains and piezoelectric coefficients was not possible, and the elastic properties could only be considered in cubic instead of tetragonal symmetry. In this work we overcome such restrictions by expanding the formulation of the free energy function, i.e. by motivating and introducing new higher-order terms that have not appeared in the literature before. Subsequently we present an improved version of the adjustment procedure for the free energy coefficients that is solely based on input parameters from first-principles calculations performed by Marton and Elsässer, as documented in Völker et al (2011 Contin. Mech. Thermodyn. 23 435-51). Full sets of adjusted free energy coefficients for PbTiO3 and tetragonal Pb(Zr,Ti)O3 are presented, and the benefits of the newly introduced higher-order free energy terms are discussed.

A pseudo-tetragonal tungsten bronze superstructure: a combined solution of the crystal structure of K6.4(Nb,Ta)(36.3)O94 with advanced transmission electron microscopy and neutron diffraction.

PubMed

Paria Sena, Robert; Babaryk, Artem A; Khainakov, Sergiy; Garcia-Granda, Santiago; Slobodyanik, Nikolay S; Van Tendeloo, Gustaaf; Abakumov, Artem M; Hadermann, Joke

2016-01-21

The crystal structure of the K6.4Nb28.2Ta8.1O94 pseudo-tetragonal tungsten bronze-type oxide was determined using a combination of X-ray powder diffraction, neutron diffraction and transmission electron microscopy techniques, including electron diffraction, high angle annular dark field scanning transmission electron microscopy (HAADF-STEM), annular bright field STEM (ABF-STEM) and energy-dispersive X-ray compositional mapping (STEM-EDX). The compound crystallizes in the space group Pbam with unit cell parameters a = 37.468(9) Å, b = 12.493(3) Å, c = 3.95333(15) Å. The structure consists of corner sharing (Nb,Ta)O6 octahedra forming trigonal, tetragonal and pentagonal tunnels. All tetragonal tunnels are occupied by K(+) ions, while 1/3 of the pentagonal tunnels are preferentially occupied by Nb(5+)/Ta(5+) and 2/3 are occupied by K(+) in a regular pattern. A fractional substitution of K(+) in the pentagonal tunnels by Nb(5+)/Ta(5+) is suggested by the analysis of the HAADF-STEM images. In contrast to similar structures, such as K2Nb8O21, also parts of the trigonal tunnels are fractionally occupied by K(+) cations.

Temperature dependence of field-responsive mechanisms in lead zirconate titanate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chung, Ching-Chang; Fancher, Chris M.; Isaac, Catherine

2017-05-17

An electric field loading stage was designed for use in a laboratory diffractometer that enables in situ investigations of the temperature dependence in the field response mechanisms of ferroelectric materials. The stage was demonstrated in this paper by measuring PbZr 1-xTi xO 3 (PZT) based materials—a commercially available PZT and a 1% Nb-doped PbZr 0.56Ti 0.44O 3 (PZT 56/44)—over a temperature range of 25°C to 250°C. The degree of non-180° domain alignment (η 002) of the PZT as a function of temperature was quantified. η 002 of the commercially available PZT increases exponentially with temperature, and was analyzed as amore » thermally activated process as described by the Arrhenius law. The activation energy for thermally activated domain wall depinning process in PZT was found to be 0.47 eV. Additionally, a field-induced rhombohedral to tetragonal phase transition was observed 5°C below the rhombohedral-tetragonal transition in PZT 56/44 ceramic. The field-induced tetragonal phase fraction was increased 41.8% after electrical cycling. Finally, a large amount of domain switching (η 002=0.45 at 1.75 kV/mm) was observed in the induced tetragonal phase.« less

Building Materials from Colloidal Nanocrystal Assemblies: Molecular Control of Solid/Solid Interfaces in Nanostructured Tetragonal ZrO 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shaw, Santosh; Silva, Tiago F.; Bobbitt, Jonathan M.

We describe in this paper a bottom-up approach to control the composition of solid/solid interfaces in nanostructured materials, and we test its effectiveness on tetragonal ZrO 2, an inorganic phase of great technological significance. Colloidal nanocrystals capped with trioctylphosphine oxide (TOPO) or oleic acid (OA) are deposited, and the organic fraction of the ligands is selectively etched with O 2 plasma. The interfaces in the resulting all-inorganic colloidal nanocrystal assemblies are either nearly bare (for OA-capped nanocrystals) or terminated with phosphate groups (for TOPO-capped nanocrystals) resulting from the reaction of phosphine oxide groups with plasma species. The chemical modification ofmore » the interfaces has extensive effects on the thermodynamics and kinetics of the material. Different growth kinetics indicate different rate limiting processes of growth (surface diffusion for the phosphate-terminated surfaces and dissolution for the “bare” surfaces). Phosphate termination led to a higher activation energy of growth, and a 3-fold reduction in interfacial energy, and facilitated significantly the conversion of the tetragonal phase into the monoclinic phase. Finally, films devoid of residual ligands persisted in the tetragonal phase at temperatures as high as 900 °C for 24 h.« less

Domain wall and interphase boundary motion in (1-x)Bi(Mg 0.5 Ti 0.5 )O 3 –xPbTiO 3 near the morphotropic phase boundary

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tutuncu, Goknur; Chen, Jun; Fan, Longlong

Electric field-induced changes in the domain wall motion of (1-x)Bi(Mg 0.5Ti 0.5)O 3–xPbTiO 3 (BMT-xPT) near the morphotropic phase boundary (MPB) where x = 0.37 (BMT-37PT) and x =0.38 (BMT-38PT), are studied by means of synchrotron x-ray diffraction. Through Rietveld analysis and profile fitting, a mixture of coexisting monoclinic (Cm) and tetragonal (P4mm) phases is identified at room temperature. Extrinsic contributions to the property coefficients are evident from electric-field-induced domain wall motion in both the tetragonal and monoclinic phases, as well as through the interphase boundary motion between the two phases. Domain wall motion in the tetragonal and monoclinic phasesmore » for BMT-37PT is larger than that of BMT-38PT, possibly due to this composition's closer proximity to the MPB. Increased interphase boundary motion was also observed in BMT-37PT. Lattice strain, which is a function of both intrinsic piezoelectric strain and elastic interactions of the grains (the latter originating from domain wall and interphase boundary motion), is similar for the respective tetragonal and monoclinic phases.« less

Building Materials from Colloidal Nanocrystal Assemblies: Molecular Control of Solid/Solid Interfaces in Nanostructured Tetragonal ZrO 2

DOE PAGES

Shaw, Santosh; Silva, Tiago F.; Bobbitt, Jonathan M.; ...

2017-08-28

We describe in this paper a bottom-up approach to control the composition of solid/solid interfaces in nanostructured materials, and we test its effectiveness on tetragonal ZrO 2, an inorganic phase of great technological significance. Colloidal nanocrystals capped with trioctylphosphine oxide (TOPO) or oleic acid (OA) are deposited, and the organic fraction of the ligands is selectively etched with O 2 plasma. The interfaces in the resulting all-inorganic colloidal nanocrystal assemblies are either nearly bare (for OA-capped nanocrystals) or terminated with phosphate groups (for TOPO-capped nanocrystals) resulting from the reaction of phosphine oxide groups with plasma species. The chemical modification ofmore » the interfaces has extensive effects on the thermodynamics and kinetics of the material. Different growth kinetics indicate different rate limiting processes of growth (surface diffusion for the phosphate-terminated surfaces and dissolution for the “bare” surfaces). Phosphate termination led to a higher activation energy of growth, and a 3-fold reduction in interfacial energy, and facilitated significantly the conversion of the tetragonal phase into the monoclinic phase. Finally, films devoid of residual ligands persisted in the tetragonal phase at temperatures as high as 900 °C for 24 h.« less

Hearing-aid tester

NASA Technical Reports Server (NTRS)

Kessinger, R.; Polhemus, J. T.; Waring, J. G.

1977-01-01

Hearing aids are automatically checked by circuit that applies half-second test signal every thirty minutes. If hearing-aid output is distorted, too small, or if battery is too low, a warning lamp is activated. Test circuit is incorporated directly into hearing-aid package.

Buffer-induced swelling and vesicle budding in binary lipid mixtures of dioleoylphosphatidylcholine:dioleoylphosphatidylethanolamine and dioleoylphosphatidylcholine:lysophosphatidylcholine using small-angle X-ray scattering and ³¹P static NMR.

PubMed

Barriga, Hanna M G; Bazin, Richard; Templer, Richard H; Law, Robert V; Ces, Oscar

2015-03-17

A large variety of data exists on lipid phase behavior; however, it is mostly in nonbuffered systems over nonbiological temperature ranges. We present biophysical data on lipid mixtures of dioleoylphosphatidylcholine (DOPC), dioleoylphosphatidylethanolamine (DOPE), and lysophosphatidylcholine (LysoPC) examining their behaviors in excess water and buffer systems over the temperature range 4-34 °C. These mixtures are commonly used to investigate the effects of spontaneous curvature on integral membrane proteins. Using small-angle X-ray scattering (SAXS) and (31)P NMR, we observed lamellar and vesicle phases, with the buffer causing an increase in the layer spacing. Increasing amounts of DOPE in a DOPC bilayer decreased the layer spacing of the mesophase, while the opposite trend was observed for increasing amounts of LysoPC. (31)P static NMR was used to analyze the DOPC:LysoPC samples to investigate the vesicle sizes present, with evidence of vesicle budding observed at LysoPC concentrations above 30 mol %. NMR line shapes were fitted using an adapted program accounting for the distortion of the lipids within the magnetic field. The distortion of the vesicle, because of magnetic susceptibility, varied with LysoPC content, and a discontinuity was found in both the water and buffer samples. Generally, the distortion increased with LysoPC content; however, at a ratio of DOPC:LysoPC 60:40, the sample showed a level of distortion of the vesicle similar to that of pure DOPC. This implies an increased flexibility in the membrane at this point. Commonly, the assumption is that for increasing LysoPC concentration there is a reduction in membrane tension, implying that estimations of membrane tension based on spontaneous curvature assumptions may not be accurate.

Protein solubilities determined by a rapid technique and modification of that technique to a micro-method

NASA Technical Reports Server (NTRS)

Cacioppo, Elizabeth; Pusey, Marc Lee; Munson, Sibyl

1989-01-01

A simple, rapid method for determination of protein solubilities has been developed which is based upon maximization of the free solution volume to be brought into equilibrium. The tetragonal lysozome solubility diagram has been determined from pH 4.0 to 5.2 (0.1 M sodium acetate), 2-7 percent NaCl, 3-25 C, and portions of the orthorhombic solubility diagram using this technique. Both tetragonal and orthorhombic solubilities were found to increase smoothly with decreasing salt concentration and increasing temperature; no retrograde solubilities were observed. Using column volumes of 75, 300, and 900 microliters, identical tetragonal lysozyme solubility diagrams were obtained. Chymotrypsinogen solubilities have also been determined using this apparatus, being retrograde over the temperature range tested. It is noted that the primary limiting factor in reducing the crystalline volume is the minimum solution sample size needed to accurately quantitate the protein.

Microstructure and mechanical properties of bulk yttria-partially-stabilized zirconia

NASA Technical Reports Server (NTRS)

Valentine, P. G.; Maier, R. D.; Mitchell, T. E.

1981-01-01

A commercially available bulk 4.5 mole percent yttria-(Y2O3) partially stabilized zirconia (PSZ) was studied by light microscopy, X-ray analysis, microhardness measurement, and fracture toughness testing. The growth of the precipitates and the phase transformations were studied as a function of aging in air at 1500 C. Aging curves were constructed for both the as received and the solution annealed and quenched materials; the curves showed hardness peaks at 1397 and 1517 Kg/sq mm respectively. The rectangular plate shaped tetragonal precipitates were found to have a 110 habit plane. A total of twelve different types of tetragonal precipitates were found. Grinding of the Y2O3 PSZ into powder did not cause a significant amount of metastable tetragonal precipitates to transform into the monoclinc phase, thus indicating that transformation toughening is not a significant mechanism for the material.

Aqueous Combustion Synthesis and Characterization of Nanosized Tetragonal Zirconia Single Crystals

NASA Astrophysics Data System (ADS)

Reddy, B. S. B.; Mal, Indrajit; Tewari, Shanideep; Das, Karabi; Das, Siddhartha

2007-08-01

Nanocrystalline zirconia powder has been synthesized by an aqueous combustion synthesis route using glycine as fuel and nitrate as oxidizer. The powders have been prepared by using different glycine to zirconyl nitrate molar ratios (G/N). The powders produced with different G/N ratios have been characterized by X-ray diffraction (XRD), Fourier transformed infrared spectroscopy (FTIR), transmission electron microscopy (TEM), and scanning electron microscopy (SEM) to determine the parameters resulting from powder with attractive properties. The theoretical combustion temperature (T ad ) has been calculated for different G/N ratios, and it is correlated with powder characteristics. An attempt is also made to explain the stability of tetragonal zirconia on the basis of extrinsic factors such as the morphology of nanocrystallites. Nanocrystalline metastable tetragonal zirconia (˜25 nm) powder (TZ) with disc-shaped morphology has been produced with a weak agglomeration in fuel deficient mixtures.

Local Orthorhombicity in the Magnetic C 4 Phase of the Hole-Doped Iron-Arsenide Superconductor Sr 1 - x Na x Fe 2 As 2

DOE PAGES

Frandsen, Benjamin A.; Taddei, Keith M.; Yi, Ming; ...

2017-10-30

We report on temperature-dependent pair distribution function measurements of Sr 1-xNa xFe 2As 2, an iron-based superconductor system that contains a magnetic phase with reentrant tetragonal symmetry, known as the magnetic C 4 phase. Quantitative refinements indicate that the instantaneous local structure in the C 4 phase comprises fluctuating orthorhombic regions with a length scale of similar to 2 nm, despite the tetragonal symmetry of the average static structure. Additionally, local orthorhombic fluctuations exist on a similar length scale at temperatures well into the paramagnetic tetragonal phase. Furthermore, these results highlight the exceptionally large nematic susceptibility of iron-based superconductors andmore » have significant implications for the magnetic C 4 phase and the neighboring C 2 and superconducting phases.« less

Local Orthorhombicity in the Magnetic C 4 Phase of the Hole-Doped Iron-Arsenide Superconductor Sr 1 - x Na x Fe 2 As 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frandsen, Benjamin A.; Taddei, Keith M.; Yi, Ming

We report on temperature-dependent pair distribution function measurements of Sr 1-xNa xFe 2As 2, an iron-based superconductor system that contains a magnetic phase with reentrant tetragonal symmetry, known as the magnetic C 4 phase. Quantitative refinements indicate that the instantaneous local structure in the C 4 phase comprises fluctuating orthorhombic regions with a length scale of similar to 2 nm, despite the tetragonal symmetry of the average static structure. Additionally, local orthorhombic fluctuations exist on a similar length scale at temperatures well into the paramagnetic tetragonal phase. Furthermore, these results highlight the exceptionally large nematic susceptibility of iron-based superconductors andmore » have significant implications for the magnetic C 4 phase and the neighboring C 2 and superconducting phases.« less

Investigations on Sm- and Nb-SUBSTITUTED PZT Ceramics

NASA Astrophysics Data System (ADS)

Prakash, Chandra; Juneja, J. K.

In the present paper, we report the effect of Samarium substitution and Niobium doping on the properties of a PZT(52:48). The properties studied are: structural, dielectric and ferroelectric. The samples with chemical formula Pb0.99Sm0.01Zr0.52Ti0.48O3 were prepared by solid-state dry ceramic method. Small amount (0.5 wt%) of Nb2O5 was also added. X-ray diffraction (XRD) analysis showed formation of a single phase with tetragonal structure. Dielectric properties were studied as a function of temperature and frequency. Transition temperature, Tc, was determined from dielectric constant versus temperature plot. The material shows well-defined ferroelectric (PE) hysteresis loop.

Crystallization of the Fab from a human monoclonal antibody against gp 41 of human immunodeficiency virus type I

NASA Technical Reports Server (NTRS)

Casale, Elena; He, Xiao-Min; Snyder, Robert S.; Carter, Daniel C.; Wenisch, Elisabeth; Jungbauer, Alois; Tauer, Christa; Ruker, Florian; Righetti, Pier Giorgio

1990-01-01

A monoclonal IgG antibody directed against gp 41 from the human immunodeficiency virus (HIV-1) has been crystallized in both intact and Fab forms. Crystals of the intact antibody grow as tetragonal-like prisms too small for conventional X-ray analysis. However, the Fab portion of the antibody produces suitable platelike crystals which belong to the space group P2(1)2(1)2(1) with unit cell constants of a = 66.5 A, b = 74.3 A, and c = 105.3 A. There is one molecule of Fab in the asymmetric unit. The Fab crystals show diffraction to d-spacings less than 3.0 A.

Distortion Representation of Forecast Errors for Model Skill Assessment and Objective Analysis

NASA Technical Reports Server (NTRS)

Hoffman, Ross N.; Nehrkorn, Thomas; Grassotti, Christopher

1996-01-01

We study a novel characterization of errors for numerical weather predictions. In its simplest form we decompose the error into a part attributable to phase errors and a remainder. The phase error is represented in the same fashion as a velocity field and will be required to vary slowly and smoothly with position. A general distortion representation allows for the displacement and a bias correction of forecast anomalies. In brief, the distortion is determined by minimizing the objective function by varying the displacement and bias correction fields. In the present project we use a global or hemispheric domain, and spherical harmonics to represent these fields. In this project we are initially focusing on the assessment application, restricted to a realistic but univariate 2-dimensional situation. Specifically we study the forecast errors of the 500 hPa geopotential height field for forecasts of the short and medium range. The forecasts are those of the Goddard Earth Observing System data assimilation system. Results presented show that the methodology works, that a large part of the total error may be explained by a distortion limited to triangular truncation at wavenumber 10, and that the remaining residual error contains mostly small spatial scales.

Zero curvature-surface driven small objects

NASA Astrophysics Data System (ADS)

Dou, Xiaoxiao; Li, Shanpeng; Liu, Jianlin

2017-08-01

In this study, we investigate the spontaneous migration of small objects driven by surface tension on a catenoid, formed by a layer of soap constrained by two rings. Although the average curvature of the catenoid is zero at each point, the small objects always migrate to the position near the ring. The force and energy analyses have been performed to uncover the mechanism, and it is found that the small objects distort the local shape of the liquid film, thus making the whole system energetically favorable. These findings provide some inspiration to design microfluidics, aquatic robotics, and miniature boats.

Interplay between structural and magnetic-electronic responses of FeA l2O4 to a megabar: Site inversion and spin crossover

NASA Astrophysics Data System (ADS)

Xu, W. M.; Hearne, G. R.; Layek, S.; Levy, D.; Pasternak, M. P.; Rozenberg, G. Kh.; Greenberg, E.

2018-02-01

X-ray diffraction pressure studies at room temperature demonstrate that the spinel FeA l2O4 transforms to a tetragonal phase at ˜18 GPa. This tetragonal phase has a highly irregular unit-cell volume versus pressure dependence up to ˜45 GPa, after which a transformation to a Cmcm postspinel phase is onset. This is attributable to pressure driven Fe↔Al site inversion at room temperature, corroborated by signatures in the 57Fe Mössbauer spectroscopy pressure data. At the tetragonal→postspinel transition, onset in the range 45-50 GPa, there is a concurrent emergence of a nonmagnetic spectral component in the Mössbauer data at variable cryogenic temperatures. This is interpreted as spin crossover at sixfold coordinated Fe locations emanated from site inversion. Spin crossover commences at the end of the pressure range of the tetragonal phase and progresses in the postspinel structure. There is also a much steeper volume change ΔV /V ˜ 10% in the range 45-50 GPa compared to the preceding pressure regime, from the combined effects of the structural transition and spin crossover electronic change. At the highest pressure attained, ˜106 GPa, the Mössbauer data evidence a diamagnetic Fe low-spin abundance of ˜50%. The rest of the high-spin Fe in eightfold coordinated sites continue to experience a relatively small internal magnetic field of ˜33 T. This is indicative of a magnetic ground state associated with strong covalency, as well as substantive disorder from site inversion and the mixed spin-state configuration. Intriguingly, magnetism survives in such a spin-diluted postspinel lattice at high densities. The R (300 K) data decrease by only two orders of magnitude from ambient pressure to the vicinity of ˜100 GPa. Despite a ˜26% unit-cell volume densification from the lattice compressibility, structural transitions, and spin crossover, FeA l2O4 is definitively nonmetallic with an estimated gap of ˜400 meV at ˜100 GPa. At such high densification appreciable bandwidth broadening and gap closure would be anticipated. Reasons for the resilient nonmetallic behavior are briefly discussed.

Electronic transport properties of MFe2As2 (M = Ca, Eu, Sr) at ambient and high pressures up to 20 GPa

NASA Astrophysics Data System (ADS)

Morozova, Natalia V.; Karkin, Alexander E.; Ovsyannikov, Sergey V.; Umerova, Yuliya A.; Shchennikov, Vladimir V.; Mittal, R.; Thamizhavel, A.

2015-12-01

We experimentally investigated the electronic transport properties of four iron pnictide crystals, namely, EuFe2As2, SrFe2As2, and CaFe2As2 parent compounds, and superconducting CaFe1.94Co0.06As2 at ambient and high pressures up to 20 GPa. At ambient pressure we examined the electrical resistivity, Hall and magnetoresistance effects of the samples in a temperature range from 1.5 to 380 K in high magnetic fields up to 13.6 T. In this work we carried out the first simultaneous investigations of the in-plane and out-of-plane Hall coefficients, and found new peculiarities of the low-temperature magnetic and structural transitions that occur in these materials. In addition, the Hall coefficient data suggested that the parent compounds are semimetals with a multi-band conductivity that includes hole-type and electron-type bands. We measured the pressure dependence of the thermoelectric power (the Seebeck effect) of these samples up to 20 GPa, i.e. across the known phase transition from the tetragonal to the collapsed tetragonal lattice. The high-pressure behavior of the thermopower of EuFe2As2 and CaFe2As2 showing the p-n sign inversions was consistent with the semimetal model described above. By means of thermopower, we found in single-crystalline CaFe2As2 direct evidence of the band structure crossover related to the formation of As-As bonds along the c-axis on the tetragonal → collapsed tetragonal phase transition near 2 GPa. We showed that this feature is distinctly observable only in high-quality samples, and already for re-pressurization cycles this crossover was strongly smeared because of the moderate deterioration of the sample. We also demonstrated by means of thermopower that the band structure crossover that should accompany the tetragonal → collapsed tetragonal phase transition in EuFe2As2 near 8 GPa is hardly visible even in high-quality single crystals. This behavior may be related to a gradual valence change of the Eu ions under pressure that leads to an injection of free electrons and the steady shift of the conduction to n-type.

Magnetic dipole interactions in crystals

DOE PAGES

Johnston, David

2016-01-13

The influence of magnetic dipole interactions (MDIs) on the magnetic properties of local-moment Heisenberg spin systems is investigated. A general formulation is presented for calculating the eigenvalues λ and eigenvectors μ ˆ of the MDI tensor of the magnetic dipoles in a line (one dimension, 1D), within a circle (2D) or a sphere (3D) of radius r surrounding a given moment μ → i for given magnetic propagation vectors k for collinear and coplanar noncollinear magnetic structures on both Bravais and non-Bravais spin lattices. Results are calculated for collinear ordering on 1D chains, 2D square and simple-hexagonal (triangular) Bravaismore » lattices, 2D honeycomb and kagomé non-Bravais lattices, and 3D cubic Bravais lattices. The λ and μ ˆ values are compared with previously reported results. Calculations for collinear ordering on 3D simple tetragonal, body-centered tetragonal, and stacked triangular and honeycomb lattices are presented for c/a ratios from 0.5 to 3 in both graphical and tabular form to facilitate comparison of experimentally determined easy axes of ordering on these Bravais lattices with the predictions for MDIs. Comparisons with the easy axes measured for several illustrative collinear antiferromagnets (AFMs) are given. The calculations are extended to the cycloidal noncollinear 120 ° AFM ordering on the triangular lattice where λ is found to be the same as for collinear AFM ordering with the same k. The angular orientation of the ordered moments in the noncollinear coplanar AFM structure of GdB 4 with a distorted stacked 3D Shastry-Sutherland spin-lattice geometry is calculated and found to be in disagreement with experimental observations, indicating the presence of another source of anisotropy. Similar calculations for the undistorted 2D and stacked 3D Shastry-Sutherland lattices are reported. The thermodynamics of dipolar magnets are calculated using the Weiss molecular field theory for quantum spins, including the magnetic transition temperature T m and the ordered moment, magnetic heat capacity, and anisotropic magnetic susceptibility χ versus temperature T . The anisotropic Weiss temperature θ p in the Curie-Weiss law for T>T m is calculated. A quantitative study of the competition between FM and AFM ordering on cubic Bravais lattices versus the demagnetization factor in the absence of FM domain effects is presented. The contributions of Heisenberg exchange interactions and of the MDIs to T m and to θ p are found to be additive, which simplifies analysis of experimental data. Some properties in the magnetically-ordered state versus T are presented, including the ordered moment and magnetic heat capacity and, for AFMs, the dipolar anisotropy of the free energy and the perpendicular critical field. The anisotropic χ for dipolar AFMs is calculated both above and below the Néel temperature T N and the results are illustrated for a simple tetragonal lattice with c/a>1, c/a=1 (cubic), and c/a<1 , where a change in sign of the χ anisotropy is found at c/a=1 . Finally, following the early work of Keffer [Phys. Rev. 87, 608 (1952)], the dipolar anisotropy of χ above T N =69 K of the prototype collinear Heisenberg-exchange-coupled tetragonal compound MnF 2 is calculated and found to be in excellent agreement with experimental single-crystal literature data above 130 K, where the smoothly increasing deviation of the experimental data from the theory on cooling from 130 K to T N is deduced to arise from dynamic short-range collinear c -axis AFM ordering in this temperature range driven by the exchange interactions.« less

Artificial neural network for the determination of Hubble Space Telescope aberration from stellar images

NASA Technical Reports Server (NTRS)

Barrett, Todd K.; Sandler, David G.

1993-01-01

An artificial-neural-network method, first developed for the measurement and control of atmospheric phase distortion, using stellar images, was used to estimate the optical aberration of the Hubble Space Telescope. A total of 26 estimates of distortion was obtained from 23 stellar images acquired at several secondary-mirror axial positions. The results were expressed as coefficients of eight orthogonal Zernike polynomials: focus through third-order spherical. For all modes other than spherical the measured aberration was small. The average spherical aberration of the estimates was -0.299 micron rms, which is in good agreement with predictions obtained when iterative phase-retrieval algorithms were used.

Thermal Aging Behavior of Axial Suspension Plasma-Sprayed Yttria-Stabilized Zirconia (YSZ) Thermal Barrier Coatings

NASA Astrophysics Data System (ADS)

Zhao, Yuexing; Wang, Liang; Yang, Jiasheng; Li, Dachuan; Zhong, Xinghua; Zhao, Huayu; Shao, Fang; Tao, Shunyan

2015-02-01

7.5YSZ thermal barrier coatings (TBCs) were deposited onto the stainless steel substrates using axial suspension plasma spraying (ASPS). Free-standing coatings were isothermally aged in air from 1200 to 1600 °C for 24 h and at 1550 °C for 20 to 100 h, respectively. Thermal aging behavior such as phase composition, microstructure evolutions, grain growth, and mechanical properties for thermal-aged coatings were investigated. Results show that the as-sprayed metastable tetragonal (t'-ZrO2) phase decomposes into equilibrium tetragonal (t-ZrO2) and cubic (c-ZrO2) phases during high-temperature exposures. Upon further cooling, the c-ZrO2 may be retained or transform into another metastable tetragonal (t″-ZrO2) phase, and tetragonal → monoclinic phase transformation occurred after 1550 °C/40 h aging treatment. The coating exhibits a unique structure with segmentation cracks and micro/nano-size grains, and the grains grow gradually with increasing aging temperature and time. In addition, the hardness ( H) and Young's modulus ( E) significantly increased as a function of temperature due to healing of pores or cracks and grain growth of the coating. And a nonmonotonic variation is found in the coatings thermal aged at a constant temperature (1550 °C) with prolonged time, this is a synergetic effect of coating sintering and m-ZrO2 phase formation.

Origin of superconductivity in KFe2As2 under positive and negative pressures and relation to other Fe-based families

NASA Astrophysics Data System (ADS)

Valenti, Roser

KFe2As2 shows an intricate behavior as a function of pressure. At ambient pressure the system is superconductor with a low critical temperature Tc=3.4 K and follows a V-shaped pressure dependence of Tc for moderate pressures with a local minimum at a pressure of 1.5 GPa. Under high pressures Pc=15 GPa, KFe2As2 exhibits a structural phase transition from a tetragonal to a collapsed tetragonal phase accompanied by a boost of the superconducting critical temperature up to 12 K. On the other hand, negative pressures realized through substitution of K by Cs or Rb decrease Tc down to 2.25K. In this talk we will discuss recent progress on the understanding of the microscopic origin of this pressure-dependent behavior by considering a combination of ab initio density functional theory with dynamical mean field theory and spin fluctuation theory calculations. We will argue that a Lifshitz transition associated with the structural collapse changes the pairing symmetry from d-wave (tetragonal) to s+/- (collapsed tetragonal) at high pressures while at ambient and negative pressures correlation effects appear to be detrimental for superconductivity. Further, we shall establish cross-links to the chalcogenide family, in particular FeSe under pressure. The Deutsche Forschungsgemeinschaft (DFG) is gratefully acknowledged for financial support.

The effects of temperature and NaCl concentration on tetragonal lysozyme face growth rates

NASA Technical Reports Server (NTRS)

Forsythe, Elizabeth; Pusey, Marc Lee

1994-01-01

Measurements were made of the (110) and (101) face growth rates of the tetragonal form of hen egg white lysozyme at 0.1M sodium acetate buffer, pH 4.0, from 4 to 22 C and with 3.0%, 5.0%, and 7.0% NaCl used as the precipitating salt. The data were collected at supersaturation ratios ranging from approximately 4 to approximately 63. Both decreasing temperature and increasing salt concentrations shifted plots of the growth rate versus C/C(sat) to the right, i.e. higher supersaturations were required for comparable growth rates. The observed trends in the growth data are counter to those expected from the solubility data. If tetragonal lysozyme crystal growth is by addition of ordered aggregates from the solution, then the observed growth data could be explained as a result of the effects of lowered temperature and increased salt concentration on the kinetics and equilibrium processes governing protein-protein interactions in solution. The data indicate that temperature would be a more tractable means of controlling the growth rate for tetragonal lysozyme crystals contrary to the usual practice in, e.g., vapor diffusion protein crystal growth, where both the precipitant and protein concentrations are simultaneously increased. However, the available range for control is dependent upon the protein concentration, with the greatest growth rate control being at the lower concentration.

Domain wall and interphase boundary motion in (1−x)Bi(Mg{sub 0.5}Ti{sub 0.5})O{sub 3}–xPbTiO{sub 3} near the morphotropic phase boundary

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tutuncu, Goknur; Chen, Jun; Fan, Longlong

Electric field-induced changes in the domain wall motion of (1−x)Bi(Mg{sub 0.5}Ti{sub 0.5})O{sub 3}–xPbTiO{sub 3} (BMT-xPT) near the morphotropic phase boundary (MPB) where x = 0.37 (BMT-37PT) and x = 0.38 (BMT-38PT), are studied by means of synchrotron x-ray diffraction. Through Rietveld analysis and profile fitting, a mixture of coexisting monoclinic (Cm) and tetragonal (P4mm) phases is identified at room temperature. Extrinsic contributions to the property coefficients are evident from electric-field-induced domain wall motion in both the tetragonal and monoclinic phases, as well as through the interphase boundary motion between the two phases. Domain wall motion in the tetragonal and monoclinic phases for BMT-37PT ismore » larger than that of BMT-38PT, possibly due to this composition's closer proximity to the MPB. Increased interphase boundary motion was also observed in BMT-37PT. Lattice strain, which is a function of both intrinsic piezoelectric strain and elastic interactions of the grains (the latter originating from domain wall and interphase boundary motion), is similar for the respective tetragonal and monoclinic phases.« less

Anisotropic physical properties of single-crystal U2Rh2Sn in high magnetic fields

NASA Astrophysics Data System (ADS)

Prokeš, K.; Gorbunov, D. I.; Reehuis, M.; Klemke, B.; Gukasov, A.; Uhlířová, K.; Fabrèges, X.; Skourski, Y.; Yokaichiya, F.; Hartwig, S.; Andreev, A. V.

2017-05-01

We report on the crystal and magnetic structures, magnetic, transport, and thermal properties of U2Rh2Sn single crystals studied in part in high magnetic fields up to 58 T. The material adopts a U3Si2 -related tetragonal crystal structure and orders antiferromagnetically below TN=25 K. The antiferromagnetic structure is characterized by a propagation vector k =(00 1/2 ) . The magnetism in U2Rh2Sn is found to be associated mainly with 5 f states. However, both unpolarized and polarized neutron experiments reveal at low temperatures in zero field non-negligible magnetic moments also on Rh sites. U moments of 0.50(2) μB are directed along the tetragonal axis while Rh moments of 0.06(4) μB form a noncollinear arrangement confined to the basal plane. The response to applied magnetic field is highly anisotropic. Above ˜15 K the easy magnetization direction is along the tetragonal axis. At lower temperatures, however, a stronger response is found perpendicular to the c axis. While for the a axis no magnetic phase transition is observed up to 58 T, for the field applied at 1.8 K along the tetragonal axis we observe above 22.5 T a field-polarized state. A magnetic phase diagram for the field applied along the c axis is presented.

[Structure and properties of colored dental tetragonal zirconia stabilized by yttrium ceramics].

PubMed

Yi, Yuan-fu; Wang, Chen; Wen, Ning; Lin, Yong-zhao; Tian, Jie-mo

2009-10-01

To investigate the structure, mechanical and low temperature aging properties of colored dental zirconia ceramics. 5 graded colored dental zirconia ceramics were made by adding colorants and their combinations into a 3Y-TZP (tetragonal zirconia stabilized by 3mol% yttrium) powder, the green body were compacted at 200 MPa, pre-sinter at 1,050 degrees C and maintained for 2 h, then densely sintered at 1,500 degrees C for 2 h. Specimens were cut from each of the 5 graded colored blocks. Physical, mechanical properties as well as chemical stability were tested, microstructure were observed, crystalline phase were identified by X-ray diffraction (XRD), aging properties were assessed by measurement of the relative content of monoclinic phase and bending strength testing. The overall density of colored zirconia ceramics was over 99.7%, linear shrinkage was about 20%, while thermal expansion coefficient was about 11 x 10(-6) x degrees C(-1), the crystalline phase was tetragonal, bending strength was over 900 MPa which was slightly lowered than that of the uncolored zirconia, fracture toughness was slightly higher. Good chemical stability in acetic acid was observed. After aging treatment, tetragonal-to-monoclinic phase transformation was detected up to 40%, while bending strength was not significantly degraded. The results showed that colored 3Y-TZP ceramics presented good mechanical properties even after aging treatments, and was suitable for dental clinical use.

Finite element analysis of the tetragonal to monoclinic phase transformation during oxidation of zirconium alloys

NASA Astrophysics Data System (ADS)

Platt, P.; Frankel, P.; Gass, M.; Howells, R.; Preuss, M.

2014-11-01

Corrosion is a key limiting factor in the degradation of zirconium alloys in light water reactors. Developing a mechanistic understanding of the corrosion process offers a route towards improving safety and efficiency as demand increases for higher burn-up of fuel. Oxides formed on zirconium alloys are composed of both monoclinic and meta-stable tetragonal phases, and are subject to a number of potential mechanical degradation mechanisms. The work presented investigates the link between the tetragonal to monoclinic oxide phase transformation and degradation of the protective character of the oxide layer. To achieve this, Abaqus finite element analysis of the oxide phase transformation has been carried out. Study of the change in transformation strain energy shows how relaxation of oxidation induced stress and fast fracture at the metal-oxide interface could destabilise the tetragonal phase. Central to this is the identification of the transformation variant most likely to form, and understanding why twinning of the transformed grain is likely to occur. Development of transformation strain tensors and analysis of the strain components allows some separation of dilatation and shear effects. Maximum principal stress is used as an indication of fracture in the surrounding oxide layer. Study of the stress distributions shows the way oxide fracture is likely to occur and the differing effects of dilatation and shape change. Comparison with literature provides qualitative validation of the finite element simulations.

Fabrication of dense and porous Li2ZrO3 nanofibers with electrospinning method

NASA Astrophysics Data System (ADS)

Yuan, Kangkang; Jin, Xiaotong; Xu, Chonghe; Wang, Xinqiang; Zhang, Guanghui; Zhu, Luyi; Xu, Dong

2018-06-01

Lithium zirconate (Li2ZrO3) has been extensively studied as CO2 capture material, electrolyte material and coating material. Most of the previous studies were focused on the powder structure, while seldom taking a consideration of fiber structure. In the present work, dense and porous Li2ZrO3 nanofibers with surface area of 16 m2 g-1 were prepared by electrospinning method. IR spectral results showed that lithium carbonate was the intermediate for the formation of Li2ZrO3. The phase transformation of Li2ZrO3 underwent the pathway of amorphous precursor fibers, tetragonal zirconia and Li2CO3, tetragonal Li2ZrO3, and monoclinic Li2ZrO3. XRD and XPS results further suggested that Li2O diffusion from the fiber body to surface occurred for Li2ZrO3 nanofibers when heat-treated above 900 °C, and the tetragonal Li2ZrO3 with high surface area could be obtained at 800 °C. Bamboo structure appeared both for the dense and porous nanofibers heat-treated at 1000 °C. The high surface area and high thermal stability of tetragonal phase of Li2ZrO3 make it a promising candidate in CO2 absorption, electrolyte and coating material.

Impact of large-scale tides on cosmological distortions via redshift-space power spectrum

NASA Astrophysics Data System (ADS)

Akitsu, Kazuyuki; Takada, Masahiro

2018-03-01

Although large-scale perturbations beyond a finite-volume survey region are not direct observables, these affect measurements of clustering statistics of small-scale (subsurvey) perturbations in large-scale structure, compared with the ensemble average, via the mode-coupling effect. In this paper we show that a large-scale tide induced by scalar perturbations causes apparent anisotropic distortions in the redshift-space power spectrum of galaxies in a way depending on an alignment between the tide, wave vector of small-scale modes and line-of-sight direction. Using the perturbation theory of structure formation, we derive a response function of the redshift-space power spectrum to large-scale tide. We then investigate the impact of large-scale tide on estimation of cosmological distances and the redshift-space distortion parameter via the measured redshift-space power spectrum for a hypothetical large-volume survey, based on the Fisher matrix formalism. To do this, we treat the large-scale tide as a signal, rather than an additional source of the statistical errors, and show that a degradation in the parameter is restored if we can employ the prior on the rms amplitude expected for the standard cold dark matter (CDM) model. We also discuss whether the large-scale tide can be constrained at an accuracy better than the CDM prediction, if the effects up to a larger wave number in the nonlinear regime can be included.

Chemical vapor deposition of yttria-stabilized zirconia as a thermal barrier coating for gas turbine engines

NASA Astrophysics Data System (ADS)

Varanasi, Venu Gopal

The gas turbine engine uses an yttria-stabilized zirconia (YSZ) coating to provide thermal insulation for its turbine blades. This YSZ coating must be tetragonal in crystal structure, columnar in microstructure, and be 100--250 mum thick to provide for adequate protection for the turbine blades in the severe engine environment. Currently, YSZ coatings are fabricated by electron-beam physical vapor deposition (EB-PVD), but this fabrication method is cost intensive. Chemical vapor deposition (CVD) is a more commercially viable processing method and a possible alternative to EB-PVD. The deposition of tetragonal YSZ from gaseous metal and oxidation sources were studied. A chemical equilibrium analysis modeled the feasibility of depositing tetragonal YSZ for both chloride CVD (Zr-Y-C-O-Cl-H-Inert system) and metal-organic CVD (MOCVD) (Zr-Y-C-O-H system). Pure thermochemical properties and the assessed YSZ phase diagram were used in this analysis. Using the molar input of metals ((nY + nZr) and ( nY/(nY + nZr ) = 0.08)) as bases, equilibrium calculations showed that tetragonal YSZ formation was feasible. Tetragonal YSZ formation was feasible with high oxygen content (nO/(nY + nZr) > 8) and high temperature (T > 100°C) in the case of chloride CVD (Zr-Y-C-O-Cl-H-Inert). Tetragonal YSZ formation was feasible with high oxygen content (nO/( nY + nZr) > 5) and high temperature (T > 950°C) in the case of MOCVD (Zr-Y-C-O-H). Although solid carbon formation did not appear in chloride CVD, additional oxygen (nO/( nY + nZr) > 32) and low hydrogen content relative to carbon (nH/nC < 2) were required to avoid solid carbon formation in MOCVD. Coatings were deposited using a set of base conditions derived from the chemical equilibrium analysis. In chloride CVD, YCl3 was not included because of its low vapor pressure, thus, ZrCl4 was oxidized with the H2-CO2 gas mixture. Monoclinic ZrO2 coatings were deposited at the thermochemically optimized conditions (n O/(nY + nZr) > 8, T > 1004°C) with approximately 5.5 mum h-1 growth rate. In metal-organic CVD (MOCVD), liquid precursor solutions of Y- and Zr-beta-diketonate and Y- and Zr-n-butoxide precursors were used as the metal sources and O2 gas was used as the oxidation source. Using the Y- and Zr-beta-diketonate liquid precursor solution, tetragonal YSZ was deposited with a layered microstructure apparent and a maximum growth rate of approximately 14 mum h-1 (activation energy (E a) of 50.9 +/- 4.3 kJ mol-1). The growth rate (approximately 43 mum h-1 with Ea = 53.8 +/- 7.9 kJ mol-1) was improved using Y- and Zr- n-butoxide liquid precursor solutions, and the microstructure was columnar. Yet, two-phase deposition of monoclinic ZrO2 and tetragonal YSZ occurred. Results of electron-probe micro-analysis showed that the nY/(nY + nZr ) ratio was less than 45% of the nY/( nY + nZr) ratio in the liquid precursor solution.

The selfish Segregation Distorter gene complex of Drosophila melanogaster.

PubMed

Larracuente, Amanda M; Presgraves, Daven C

2012-09-01

Segregation Distorter (SD) is an autosomal meiotic drive gene complex found worldwide in natural populations of Drosophila melanogaster. During spermatogenesis, SD induces dysfunction of SD(+) spermatids so that SD/SD(+) males sire almost exclusively SD-bearing progeny rather than the expected 1:1 Mendelian ratio. SD is thus evolutionarily "selfish," enhancing its own transmission at the expense of its bearers. Here we review the molecular and evolutionary genetics of SD. Genetic analyses show that the SD is a multilocus gene complex involving two key loci--the driver, Segregation distorter (Sd), and the target of drive, Responder (Rsp)--and at least three upward modifiers of distortion. Molecular analyses show that Sd encodes a truncated duplication of the gene RanGAP, whereas Rsp is a large pericentromeric block of satellite DNA. The Sd-RanGAP protein is enzymatically wild type but mislocalized within cells and, for reasons that remain unclear, appears to disrupt the histone-to-protamine transition in drive-sensitive spermatids bearing many Rsp satellite repeats but not drive-insensitive spermatids bearing few or no Rsp satellite repeats. Evolutionary analyses show that the Sd-RanGAP duplication arose recently within the D. melanogaster lineage, exploiting the preexisting and considerably older Rsp satellite locus. Once established, the SD haplotype collected enhancers of distortion and suppressors of recombination. Further dissection of the molecular genetic and cellular basis of SD-mediated distortion seems likely to provide insights into several important areas currently understudied, including the genetic control of spermatogenesis, the maintenance and evolution of satellite DNAs, the possible roles of small interfering RNAs in the germline, and the molecular population genetics of the interaction of genetic linkage and natural selection.

Super-global distortion correction for a rotational C-arm x-ray image intensifier.

PubMed

Liu, R R; Rudin, S; Bednarek, D R

1999-09-01

Image intensifier (II) distortion changes as a function of C-arm rotation angle because of changes in the orientation of the II with the earth's or other stray magnetic fields. For cone-beam computed tomography (CT), distortion correction for all angles is essential. The new super-global distortion correction consists of a model to continuously correct II distortion not only at each location in the image but for every rotational angle of the C arm. Calibration bead images were acquired with a standard C arm in 9 in. II mode. The super-global (SG) model is obtained from the single-plane global correction of the selected calibration images with given sampling angle interval. The fifth-order single-plane global corrections yielded a residual rms error of 0.20 pixels, while the SG model yielded a rms error of 0.21 pixels, a negligibly small difference. We evaluated the accuracy dependence of the SG model on various factors, such as the single-plane global fitting order, SG order, and angular sampling interval. We found that a good SG model can be obtained using a sixth-order SG polynomial fit based on the fifth-order single-plane global correction, and that a 10 degrees sampling interval was sufficient. Thus, the SG model saves processing resources and storage space. The residual errors from the mechanical errors of the x-ray system were also investigated, and found comparable with the SG residual error. Additionally, a single-plane global correction was done in the cylindrical coordinate system, and physical information about pincushion distortion and S distortion were observed and analyzed; however, this method is not recommended due to a lack of calculational efficiency. In conclusion, the SG model provides an accurate, fast, and simple correction for rotational C-arm images, which may be used for cone-beam CT.

a Study of the Effects of Processing Chemistry on the Holographic Image Space.

NASA Astrophysics Data System (ADS)

Kocher, Clive Joseph

Available from UMI in association with The British Library. Processing methods for reflection and transmission holograms were evaluated with a view to minimising distortion in the images of small, metallic, near field subjects, whilst retaining optimum quality. The study was limited to recordings made with the HeNe laser (633 nm) in conjunction with the Agfa Gevaert 8E75 HD silver halide emulsion on glass or film support (5^{' '} x 4^{' '} format). Simple ray diagrams were used to help predict angular distortion arising from emulsion shrinkage for a two-dimensional model. The main conclusions are: (a) Serious distortion of the order of several millimetres, and loss of resolution will occur in the images of reflection holograms unless careful attention is given to processing procedures. Evidence supports the hypothesis that shrinkage due to processing causes the fringe system to collapse with a resultant change in inclination angle, and hence a distortion of the reconstructed image. Minimum distortion occurs with a laser reconstructed hologram processed in a high tanning developer and rehalogenating bleach, none being detected under the test conditions. (b) The same problem was not apparent for the transmission hologram due to a different fringe orientation, and within the limitations of the measuring system, no distortion was detected for any processing system. Comparative tests were made to evaluate the differences in performance for the Agfa 8E75 HD emulsion on plate and film support. Results show a significant increase in speed for film (as high as times4) and shrinkage (~3%), under all processing conditions. The advantages of using Phenidone based developers are shown. The report also includes a comprehensive background theory section covering basic concepts, silver halide recording material, holographic processing chemistry, distortion in holograms and pulsed laser holography. A review of previous work on phase holograms is given. Although primarily intended for measurement, this report contains useful information of benefit to display holography.

MRI-Related Geometric Distortions in Stereotactic Radiotherapy Treatment Planning: Evaluation and Dosimetric Impact.

PubMed

Pappas, Eleftherios P; Alshanqity, Mukhtar; Moutsatsos, Argyris; Lababidi, Hani; Alsafi, Khalid; Georgiou, Konstantinos; Karaiskos, Pantelis; Georgiou, Evangelos

2017-12-01

In view of their superior soft tissue contrast compared to computed tomography, magnetic resonance images are commonly involved in stereotactic radiosurgery/radiotherapy applications for target delineation purposes. It is known, however, that magnetic resonance images are geometrically distorted, thus deteriorating dose delivery accuracy. The present work focuses on the assessment of geometric distortion inherent in magnetic resonance images used in stereotactic radiosurgery/radiotherapy treatment planning and attempts to quantitively evaluate the consequent impact on dose delivery. The geometric distortions for 3 clinical magnetic resonance protocols (at both 1.5 and 3.0 T) used for stereotactic radiosurgery/radiotherapy treatment planning were evaluated using a recently proposed phantom and methodology. Areas of increased distortion were identified at the edges of the imaged volume which was comparable to a brain scan. Although mean absolute distortion did not exceed 0.5 mm on any spatial axis, maximum detected control point disposition reached 2 mm. In an effort to establish what could be considered as acceptable geometric uncertainty, highly conformal plans were utilized to irradiate targets of different diameters (5-50 mm). The targets were mispositioned by 0.5 up to 3 mm, and dose-volume histograms and plan quality indices clinically used for plan evaluation and acceptance were derived and used to investigate the effect of geometrical uncertainty (distortion) on dose delivery accuracy and plan quality. The latter was found to be strongly dependent on target size. For targets less than 20 mm in diameter, a spatial disposition of the order of 1 mm could significantly affect (>5%) plan acceptance/quality indices. For targets with diameter greater than 2 cm, the corresponding disposition was found greater than 1.5 mm. Overall results of this work suggest that efficacy of stereotactic radiosurgery/radiotherapy applications could be compromised in case of very small targets lying distant from the scanner's isocenter (eg, the periphery of the brain).

Integral Ring Carbon-Carbon Piston

NASA Technical Reports Server (NTRS)

Northam, G. Burton (Inventor)

1999-01-01

An improved structure for a reciprocating internal combustion engine or compressor piston fabricate from carbon-carbon composite materials is disclosed. An integral ring carbon-carbon composite piston, disclosed herein, reduces the need for piston rings and for small clearances by providing a small flexible, integral component around the piston that allows for variation in clearance due to manufacturing tolerances, distortion due to pressure and thermal loads, and variations in thermal expansion differences between the piston and cylinder liner.

Charge disproportionation in tetragonal La2MoO5, a small band gap semiconductor influenced by direct Mo-Mo bonding.

PubMed

Colabello, Diane M; Camino, Fernando E; Huq, Ashfia; Hybertsen, Mark; Khalifah, Peter G

2015-01-28

The structure of the novel compound La2MoO5 has been solved from powder X-ray and neutron diffraction data and belongs to the tetragonal space group P4/m (no. 83) with a = 12.6847(3) Å and c = 6.0568(2) Å and with Z = 8. It consists of equal proportions of bioctahedral (Mo2O10) and square prismatic (Mo2O8) dimers, both of which contain direct Mo-Mo bonds and are arranged in 1D chains. The Mo-Mo bond length in the Mo2O10 dimers is 2.684(8) Å, while there are two types of Mo2O8 dimers with Mo-Mo bonds lengths of 2.22(2) and 2.28(2) Å. Although the average Mo oxidation state in La2MoO5 is 4+, the very different Mo-Mo distances reflect the fact that the Mo2O10 dimers contain only Mo(5+) (d(1)), while the prismatic Mo2O8 dimers only contain Mo(3+) (d(3)), a result directly confirmed by density function theory calculations. This is due to the complete disproportionation of Mo(4+), a phenomenon which has not previously been observed in solid-state compounds. La2MoO5 is diamagnetic, behavior which is not expected for a nonmetallic transition-metal oxide whose cation sites have an odd number of d-electrons. The resistivity displays the Arrhenius-type activated behavior expected for a semiconductor with a band gap of 0.5 eV, exhibiting an unusually small transport gap relative to other diamagnetic oxides. Diffuse reflectance studies indicate that La2MoO5 is a rare example of a stable oxide semiconductor with strong infrared absorbance. It is shown that the d-orbital splitting associated with the Mo2O8 and Mo2O10 dimeric units can be rationalized using simple molecular orbital bonding concepts.

Detailed relationship between local structure, polarons, and magnetizationfor La1-xCaxMnO3 (0.21≤x≤0.45)

NASA Astrophysics Data System (ADS)

Bridges, F.; Downward, L.; Neumeier, J. J.; Tyson, T. A.

2010-05-01

We present detailed local structure measurements (using the extended x-ray absorption fine structure technique) for the colossal magnetoresistive material La1-xCaxMnO3 (0.21

Retinal image mosaicing using the radial distortion correction model

NASA Astrophysics Data System (ADS)

Lee, Sangyeol; Abràmoff, Michael D.; Reinhardt, Joseph M.

2008-03-01

Fundus camera imaging can be used to examine the retina to detect disorders. Similar to looking through a small keyhole into a large room, imaging the fundus with an ophthalmologic camera allows only a limited view at a time. Thus, the generation of a retinal montage using multiple images has the potential to increase diagnostic accuracy by providing larger field of view. A method of mosaicing multiple retinal images using the radial distortion correction (RADIC) model is proposed in this paper. Our method determines the inter-image connectivity by detecting feature correspondences. The connectivity information is converted to a tree structure that describes the spatial relationships between the reference and target images for pairwise registration. The montage is generated by cascading pairwise registration scheme starting from the anchor image downward through the connectivity tree hierarchy. The RADIC model corrects the radial distortion that is due to the spherical-to-planar projection during retinal imaging. Therefore, after radial distortion correction, individual images can be properly mapped onto a montage space by a linear geometric transformation, e.g. affine transform. Compared to the most existing montaging methods, our method is unique in that only a single registration per image is required because of the distortion correction property of RADIC model. As a final step, distance-weighted intensity blending is employed to correct the inter-image differences in illumination encountered when forming the montage. Visual inspection of the experimental results using three mosaicing cases shows our method can produce satisfactory montages.

Correction of image drift and distortion in a scanning electron microscopy.

PubMed

Jin, P; Li, X

2015-12-01

Continuous research on small-scale mechanical structures and systems has attracted strong demand for ultrafine deformation and strain measurements. Conventional optical microscope cannot meet such requirements owing to its lower spatial resolution. Therefore, high-resolution scanning electron microscope has become the preferred system for high spatial resolution imaging and measurements. However, scanning electron microscope usually is contaminated by distortion and drift aberrations which cause serious errors to precise imaging and measurements of tiny structures. This paper develops a new method to correct drift and distortion aberrations of scanning electron microscope images, and evaluates the effect of correction by comparing corrected images with scanning electron microscope image of a standard sample. The drift correction is based on the interpolation scheme, where a series of images are captured at one location of the sample and perform image correlation between the first image and the consequent images to interpolate the drift-time relationship of scanning electron microscope images. The distortion correction employs the axial symmetry model of charged particle imaging theory to two images sharing with the same location of one object under different imaging fields of view. The difference apart from rigid displacement between the mentioned two images will give distortion parameters. Three-order precision is considered in the model and experiment shows that one pixel maximum correction is obtained for the employed high-resolution electron microscopic system. © 2015 The Authors Journal of Microscopy © 2015 Royal Microscopical Society.

Taking the Universe's Temperature with Spectral Distortions of the Cosmic Microwave Background.

PubMed

Hill, J Colin; Battaglia, Nick; Chluba, Jens; Ferraro, Simone; Schaan, Emmanuel; Spergel, David N

2015-12-31

The cosmic microwave background (CMB) energy spectrum is a near-perfect blackbody. The standard model of cosmology predicts small spectral distortions to this form, but no such distortion of the sky-averaged CMB spectrum has yet been measured. We calculate the largest expected distortion, which arises from the inverse Compton scattering of CMB photons off hot, free electrons, known as the thermal Sunyaev-Zel'dovich (TSZ) effect. We show that the predicted signal is roughly one order of magnitude below the current bound from the COBE-FIRAS experiment, but it can be detected at enormous significance (≳1000σ) by the proposed Primordial Inflation Explorer (PIXIE). Although cosmic variance reduces the effective signal-to-noise ratio to 230σ, this measurement will still yield a subpercent constraint on the total thermal energy of electrons in the observable Universe. Furthermore, we show that PIXIE can detect subtle relativistic effects in the sky-averaged TSZ signal at 30σ, which directly probe moments of the optical depth-weighted intracluster medium electron temperature distribution. These effects break the degeneracy between the electron density and the temperature in the mean TSZ signal, allowing a direct inference of the mean baryon density at low redshift. Future spectral distortion probes will thus determine the global thermodynamic properties of ionized gas in the Universe with unprecedented precision. These measurements will impose a fundamental "integral constraint" on models of galaxy formation and the injection of feedback energy over cosmic time.

Probing the anisotropic vortex lattice in the Fe-based superconductor KFe2As2 using small angle neutron scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Debeer-Schmitt, Lisa M; Dewhurst, Charles; Kikuchi, Hiroko

Using small angle neutron scattering, the anisotropy of the magnetic vortex lattice (VL), in the heavily hole-doped pnictide superconductor, KFe2As2, was studied. Well-ordered VL scattering patterns were measured with elds applied in directions between B k c and the basal plane, rotating either towards [100] or [110]. Slightly distorted hexagonal patterns were observed when B k c. However, the scattering pattern distorted strongly as the eld was rotated away from the c- axis. At low eld, the arrangement of vortices is strongly aected by the anisotropy of penetration depth in the plane perpendicular to the eld. By tting the distortionmore » with the anisotropic London model, we obtained an estimate of 3:4 for the anisotropy factor, , between the in-plane and c-axis penetration depths at the lowest temperature studied. The results further reveal VL phase transitions as a function of eld direction. We discuss these transitions using the "Hairy Ball" theorem.« less

Crystalline mesoporous zirconia catalysts having stable tetragonal pore wall structure

DOEpatents

Sachtler, W.M.H.; Huang, Y.Y.

1998-07-28

Methods are disclosed for the preparation of new sulfated mesoporous zirconia materials/catalysts with crystalline pore walls of predominantly tetragonal crystal structure, characterized by nitrogen physical sorption measurement, X-ray diffraction, transmission electron microscopy and catalytic tests using n-butane isomerization to iso-butane and alkylation of 1-naphthol with 4-tert-butylstyrene as probe reactions. Sulfate deposition is preferred for the transformation of a mesoporous precursor with amorphous pore walls into a material with crystalline pore walls maintaining the mesoporous characteristics. 17 figs.

Crystalline mesoporous zirconia catalysts having stable tetragonal pore wall structure

DOEpatents

Sachtler, Wolfgang M. H.; Huang, Yin-Yan

1998-01-01

Methods for the preparation of new sulfated mesoporous zirconia materials/catalysts with crystalline pore walls of predominantly tetragonal crystal structure, characterized by nitrogen physisorption measurement, X-ray diffraction, transmission electron microscopy and catalytic tests using n-butane isomerization to iso-butane and alkylation of 1-naphthol with 4-tert-butylstyrene as probe reactions. Sulfate deposition is preferred for the transformation of a mesoporous precursor with amorphous pore walls into a material with crystalline pore walls maintaining the mesoporous characteristics.

Structural investigation of the C-O complex in GaAs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alt, H. Ch.; Kersch, A.; Wagner, H. E.

A carbon-oxygen complex occurring in gallium arsenide crystals after annealing at around 700 °C is studied. Fourier transform infrared absorption measurements on the associated vibrational band at 2060 cm-1 under uniaxial stress reveal that the center has tetragonal symmetry. From the intensity of the {sup 18}O-related satellite band it is concluded that four oxygen atoms are involved. Ab initio local density calculations show that a tetragonal CO{sub 4} molecule forms a stable entity in the gallium arsenide lattice.

Metal-organic chemical vapour deposition of polycrystalline tetragonal indium sulphide (InS) thin films

NASA Technical Reports Server (NTRS)

Macinnes, Andrew N.; Cleaver, William M.; Barron, Andrew R.; Power, Michael B.; Hepp, Aloysius F.

1992-01-01

The dimeric indium thiolate /(t Bu)2In(mu-S sup t Bu)/2 has been used as a single-source precursor for the MOCVD of InS thin films. The dimeric In2S2 core is proposed to account for the formation of the nonequilibrium high-pressure tetragonal phase in the deposited films. Analysis of the deposited films has been obtained by TEM, with associated energy-dispersive X-ray analysis and X-ray photoelectron spectroscopy.

Structure of junctions of multiwalled carbon nanotubes with tetragonal cross section and flattened nanotubes revealed by electron-beam tomography

NASA Astrophysics Data System (ADS)

Nagano, Yuta; Kohno, Hideo

2017-11-01

Multiwalled carbon nanotubes with tetragonal cross section frequently form junctions with flattened multi-walled carbon nanotubes, a kind of carbon nanoribbon. The three-dimensional structure of the junctions is revealed by transmission-electron-microscopy-based tomography. Two types of junction, parallel and diagonal, are found. The formation mechanism of these two types of junction is discussed in terms of the origami mechanism that was previously proposed to explain the formation of carbon nanoribbons and nanotetrahedra.

Clarification of the Hashin-Shtrikman bounds on the effective elastic moduli of polycrystals with hexagonal, trigonal, and tetragonal symmetries

USGS Publications Warehouse

Watt, J.P.; Peselnick, L.

1980-01-01

Bounds on the effective elastic moduli of randomly oriented aggregates of hexagonal, trigonal, and tetragonal crystals are derived using the variational principles of Hashin and Shtrikman. The bounds are considerably narrower than the widely used Voigt and Reuss bounds. The Voigt-Reuss-Hill average lies within the Hashin-Shtrikman bounds in nearly all cases. Previous bounds of Peselnick and Meister are shown to be special cases of the present results.

Ferroelastic phase transitions in (NH4)2TaF7

NASA Astrophysics Data System (ADS)

Pogorel'tsev, E. I.; Mel'nikova, S. V.; Kartashev, A. V.; Molokeev, M. S.; Gorev, M. V.; Flerov, I. N.; Laptash, N. M.

2013-03-01

The heat capacity, unit cell parameters, permittivity, optical properties, and thermal expansion of the (NH4)2TaF7 compound with a seven-coordinated anion polyhedron have been measured. It has been found that the compound undergoes two successive phase transitions with the symmetry change: tetragonal → ( T 1 = 174 K) orthorhombic → ( T 2 = 156 K) tetragonal. The ferroelastic nature of structural transformations has been established, and their entropy and susceptibility to hydrostatic pressure have been determined.

Reflection of thermoelastic wave on the interface of isotropic half-space and tetragonal syngony anisotropic medium of classes 4, 4/m with thermomechanical effect

NASA Astrophysics Data System (ADS)

Nurlybek, A. Ispulov; Abdul, Qadir; M, A. Shah; Ainur, K. Seythanova; Tanat, G. Kissikov; Erkin, Arinov

2016-03-01

The thermoelastic wave propagation in a tetragonal syngony anisotropic medium of classes 4, 4/m having heterogeneity along z axis has been investigated by employing matrizant method. This medium has an axis of second-order symmetry parallel to z axis. In the case of the fourth-order matrix coefficients, the problems of wave refraction and reflection on the interface of homogeneous anisotropic thermoelastic mediums are solved analytically.

Interstitial diffusion in lithium-ion battery electrodes and structural phase transitions in crystalline solids from first principles

NASA Astrophysics Data System (ADS)

Bhattacharya, Jishnu

We perform first-principles investigations of thermally activated phase transitions and diffusion in solids. The atomic scale energy landscapes are evaluated with first-principles total energy calculations for different structural and configurational microstates. Effective Hamiltonians constructed from the total energies are subjected to Monte Carlo simulations to study thermodynamic and kinetic properties of the solids at finite temperatures. Cubic to tetragonal martensitic phase transitions are investigated beyond the harmonic approximation. As an example, stoichiometric TiH2 is studied where a cubic phase becomes stable at high temperature while ab-initio energy calculations predict the cubic phase to be mechanically unstable with respect to tetragonal distortions at zero Kelvin. An anharmonic Hamiltonian is used to explain the stability of the cubic phase at higher temperature. The importance of anharmonic terms is emphasized and the true nature of the high temperature phase is elucidated beyond the traditional Landau-like explanation. In Li-ion battery electrodes, phase transitions due to atomic redistribution with changes in Li concentration occur with insertion (removal) of Li-ions during discharge (charge). A comprehensive study of the thermodynamics and the non-dilute Li-diffusion mechanisms in spinel-Li1+xTi2 O4 is performed. Two distinct phases are predicted at different lithium compositions. The predicted voltage curve qualitatively matches with experimental observation. The predicted fast diffusion arises from crystallographic features unique to the spinel crystal structure elucidating the crucial role of crystal structure on Li diffusion in intercalation compounds. Effects of anion and guest species on diffusion are elucidated with Li- and Cu-diffusion in spinel-LixTiS2. We predict strong composition dependence of the diffusion coefficients. A unique feature about spinel-LixTiS2 is that the intermediate site of a Li-hop is coordinated by four Li-sites. This results in di- and triple-vacancy mechanisms at non-dilute concentrations with very different migration barriers. The strong dependence of hop mechanisms on local Li-arrangement is at the origin of large concentration dependence of the diffusion coefficients. This contrasts with spinel-Li xTiO2 where the transition states are coordinated only by the end states of the hop, thereby restricting hops to a single vacancy mechanism. Cu ions are predicted to have much slower diffusion rate in TiS 2 host compared to Li ions.

Synthesis and magnetic properties of the high-pressure scheelite-type GdCrO{sub 4} polymorph

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dos santos-Garcia, A.J., E-mail: adossant@quim.ucm.es; Climent-Pascual, E.; Gallardo-Amores, J.M.

The scheelite-type polymorph of GdCrO{sub 4} has been obtained from the corresponding zircon-type compound under high pressure and temperature conditions, namely 4 GPa and 803 K. The crystal structure has been determined by X-ray powder diffraction. This GdCrO{sub 4} scheelite crystallizes in a tetragonal symmetry with space group I4{sub 1}/a (No. 88, Z=4), a=5.0501(1) A, c=11.4533(2) A and V=292.099(7) A{sup 3}. The thermal decomposition leads to the formation of the zircon-polymorph as intermediate phase at 773 K to end in the corresponding GdCrO{sub 3} distorted perovskite-structure at higher temperatures. Magnetic susceptibility and magnetization measurements suggest the existence of long-range antiferromagneticmore » interactions which have been also confirmed from specific heat measurements. Neutron powder diffraction data reveal the simultaneous antiferromagnetic Gd{sup 3+} and Cr{sup 5+} ordering in the scheelite-type GdCrO{sub 4} with a T{sub N}{approx}20 K. The magnetic propagation vector was found to be k=(0 0 0). Combined with group theory analysis, the best neutron powder diffraction fit was obtained with a collinear antiferromagnetic coupling in which the m{sub Cr{sup 5}{sup +}} and m{sub Gd{sup 3}{sup +}} magnetic moments are confined in the tetragonal basal plane according to the mixed representation {Gamma}{sub 6} Circled-Plus {Gamma}{sub 8}. Thermal decomposition of the GdCrO{sub 4} high pressure polymorph, from the scheelite-type through the zircon-type structure as intermediate to end in the GdCrO{sub 3} perovskite. Highlights: Black-Right-Pointing-Pointer New high pressure GdCrO{sub 4} polymorph crystallizing in the scheelite type structure. Black-Right-Pointing-Pointer It is an antiferromagnet with a metamagnetic transition at low magnetic fields. Black-Right-Pointing-Pointer We have determined its magnetic structure from powder neutron diffraction data. Black-Right-Pointing-Pointer Otherwise, the room pressure zircon-polymorph is a ferromagnet. Black-Right-Pointing-Pointer The paper will be a great contribution in the study of 3d-4f magnetic interactions.« less

Standardized mean differences cause funnel plot distortion in publication bias assessments.

PubMed

Zwetsloot, Peter-Paul; Van Der Naald, Mira; Sena, Emily S; Howells, David W; IntHout, Joanna; De Groot, Joris Ah; Chamuleau, Steven Aj; MacLeod, Malcolm R; Wever, Kimberley E

2017-09-08

Meta-analyses are increasingly used for synthesis of evidence from biomedical research, and often include an assessment of publication bias based on visual or analytical detection of asymmetry in funnel plots. We studied the influence of different normalisation approaches, sample size and intervention effects on funnel plot asymmetry, using empirical datasets and illustrative simulations. We found that funnel plots of the Standardized Mean Difference (SMD) plotted against the standard error (SE) are susceptible to distortion, leading to overestimation of the existence and extent of publication bias. Distortion was more severe when the primary studies had a small sample size and when an intervention effect was present. We show that using the Normalised Mean Difference measure as effect size (when possible), or plotting the SMD against a sample size-based precision estimate, are more reliable alternatives. We conclude that funnel plots using the SMD in combination with the SE are unsuitable for publication bias assessments and can lead to false-positive results.

Standardized mean differences cause funnel plot distortion in publication bias assessments

PubMed Central

Van Der Naald, Mira; Sena, Emily S; Howells, David W; IntHout, Joanna; De Groot, Joris AH; Chamuleau, Steven AJ; MacLeod, Malcolm R

2017-01-01

Meta-analyses are increasingly used for synthesis of evidence from biomedical research, and often include an assessment of publication bias based on visual or analytical detection of asymmetry in funnel plots. We studied the influence of different normalisation approaches, sample size and intervention effects on funnel plot asymmetry, using empirical datasets and illustrative simulations. We found that funnel plots of the Standardized Mean Difference (SMD) plotted against the standard error (SE) are susceptible to distortion, leading to overestimation of the existence and extent of publication bias. Distortion was more severe when the primary studies had a small sample size and when an intervention effect was present. We show that using the Normalised Mean Difference measure as effect size (when possible), or plotting the SMD against a sample size-based precision estimate, are more reliable alternatives. We conclude that funnel plots using the SMD in combination with the SE are unsuitable for publication bias assessments and can lead to false-positive results. PMID:28884685

Interfacial Stability of Li Metal-Solid Electrolyte Elucidated via in Situ Electron Microscopy.

PubMed

Ma, Cheng; Cheng, Yongqiang; Yin, Kuibo; Luo, Jian; Sharafi, Asma; Sakamoto, Jeff; Li, Juchuan; More, Karren L; Dudney, Nancy J; Chi, Miaofang

2016-11-09

Despite their different chemistries, novel energy-storage systems, e.g., Li-air, Li-S, all-solid-state Li batteries, etc., face one critical challenge of forming a conductive and stable interface between Li metal and a solid electrolyte. An accurate understanding of the formation mechanism and the exact structure and chemistry of the rarely existing benign interfaces, such as the Li-cubic-Li 7-3x Al x La 3 Zr 2 O 12 (c-LLZO) interface, is crucial for enabling the use of Li metal anodes. Due to spatial confinement and structural and chemical complications, current investigations are largely limited to theoretical calculations. Here, through an in situ formation of Li-c-LLZO interfaces inside an aberration-corrected scanning transmission electron microscope, we successfully reveal the interfacial chemical and structural progression. Upon contact with Li metal, the LLZO surface is reduced, which is accompanied by the simultaneous implantation of Li + , resulting in a tetragonal-like LLZO interphase that stabilizes at an extremely small thickness of around five unit cells. This interphase effectively prevented further interfacial reactions without compromising the ionic conductivity. Although the cubic-to-tetragonal transition is typically undesired during LLZO synthesis, the similar structural change was found to be the likely key to the observed benign interface. These insights provide a new perspective for designing Li-solid electrolyte interfaces that can enable the use of Li metal anodes in next-generation batteries.

Magnetism and electronic structure of CoFeCrX (X = Si, Ge) Heusler alloys

NASA Astrophysics Data System (ADS)

Jin, Y.; Kharel, P.; Lukashev, P.; Valloppilly, S.; Staten, B.; Herran, J.; Tutic, I.; Mitrakumar, M.; Bhusal, B.; O'Connell, A.; Yang, K.; Huh, Y.; Skomski, R.; Sellmyer, D. J.

2016-08-01

The structural, electronic, and magnetic properties of CoFeCrX (X = Si, Ge) Heusler alloys have been investigated. Experimentally, the alloys were synthesized in the cubic L21 structure with small disorder. The cubic phase of CoFeCrSi was found to be highly stable against heat treatment, but CoFeCrGe disintegrated into other new compounds when the temperature reached 402 °C (675 K). Although the first-principle calculation predicted the possibility of tetragonal phase in CoFeCrGe, the tetragonal phase could not be stabilized experimentally. Both CoFeCrSi and CoFeCrGe compounds showed ferrimagnetic spin order at room temperature and have Curie temperatures (TC) significantly above room temperature. The measured TC for CoFeCrSi is 790 K but that of CoFeCrGe could not be measured due to its dissociation into new compounds at 675 K. The saturation magnetizations of CoFeCrSi and CoFeCrGe are 2.82 μB/f.u. and 2.78 μB/f.u., respectively, which are close to the theoretically predicted value of 3 μB/f.u. for their half-metallic phases. The calculated band gaps for CoFeCrSi and CoFeCrGe are, respectively, 1 eV and 0.5 eV. These materials have potential for spintronic device applications, as they exhibit half-metallic electronic structures with large band gaps, and Curie temperatures significantly above room temperature.

Nonstoichiometric control of tunnel-filling order, thermal expansion, and dielectric relaxation in tetragonal tungsten Bronzes Ba0.5-xTaO3-x.

PubMed

Pan, Fengjuan; Li, Xiaohui; Lu, Fengqi; Wang, Xiaoming; Cao, Jiang; Kuang, Xiaojun; Véron, Emmanuel; Porcher, Florence; Suchomel, Matthew R; Wang, Jing; Allix, Mathieu

2015-09-21

Ordering of interpolated Ba(2+) chains and alternate Ta-O rows (TaO)(3+) in the pentagonal tunnels of tetragonal tungsten bronzes (TTB) is controlled by the nonstoichiometry in the highly nonstoichiometric Ba0.5-xTaO3-x system. In Ba0.22TaO2.72, the filling of Ba(2+) and (TaO)(3+) groups is partially ordered along the ab-plane of the simple TTB structure, resulting in a √2-type TTB superstructure (Pbmm), while in Ba0.175TaO2.675, the pentagonal tunnel filling is completely ordered along the b-axis of the simple TTB structure, leading to a triple TTB superstructure (P21212). Both superstructures show completely empty square tunnels favoring Ba(2+) conduction and feature unusual accommodation of Ta(5+) cations in the small triangular tunnels. In contrast with stoichiometric Ba6GaTa9O30, which shows linear thermal expansion of the cell parameters and monotonic decrease of permittivity with temperature within 100-800 K, these TTB superstructures and slightly nonstoichiometric simple TTB Ba0.4TaO2.9 display abnormally broad and frequency-dependent extrinsic dielectric relaxations in 10(3)-10(5) Hz above room temperature, a linear deviation of the c-axis thermal expansion around 600 K, and high dielectric permittivity ∼60-95 at 1 MHz at room temperature.

Influences of annealing temperature on structural characterization and magnetic properties of Mn-doped BaTiO3 ceramics

NASA Astrophysics Data System (ADS)

Phan, The-Long; Zhang, P.; Grinting, D.; Yu, S. C.; Nghia, N. X.; Dang, N. V.; Lam, V. D.

2012-07-01

Polycrystalline samples of BaTiO3 doped with 2.0 at. % Mn were prepared by solid-state reaction at various temperatures (Tan) ranging from 500 to 1350 °C, used high-pure powders of BaCO3, TiO2, and MnCO3 as precursors. Experimental results obtained from x-ray diffraction patterns and Raman scattering spectra reveal that tetragonal Mn-doped BaTiO3 starts constituting as Tan ≈ 500 °C. The Tan increase leads to the development of this phase. Interestingly, there is the tetragonal-hexagonal transformation in the crystal structure of BaTiO3 as Tan ≈ 1100 °C. Such the variations influence directly magnetic properties of the samples. Besides paramagnetic contributions of Mn2+ centers traced to electron spin resonance, the room-temperature ferromagnetism found in the samples is assigned to exchange interactions taking place between Mn3+ and Mn4+ ions located in tetragonal BaTiO3 crystals.

Dramatic changes in the electronic structure upon transition to the collapsed tetragonal phase in CaFe 2As 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dhaka, R. S.; Jiang, Rui; Ran, S.

2014-01-31

We use angle-resolved photoemission spectroscopy and density functional theory calculations to study the electronic structure of CaFe 2As 2 in the collapsed tetragonal (CT) phase. This unusual phase of iron arsenic high-temperature superconductors was hard to measure as it exists only under pressure. By inducing internal strain, via the postgrowth thermal treatment of single crystals, we were able to stabilize the CT phase at ambient pressure. We find significant differences in the Fermi surface topology and band dispersion data from the more common orthorhombic-antiferromagnetic or tetragonal-paramagnetic phases, consistent with electronic structure calculations. The top of the hole bands sinks belowmore » the Fermi level, which destroys the nesting present in parent phases. The absence of nesting in this phase, along with an apparent loss of Fe magnetic moment, are now clearly experimentally correlated with the lack of superconductivity in this phase.« less

Size-dependent phase transition in methylammonium lead iodide perovskite microplate crystals

PubMed Central

Li, Dehui; Wang, Gongming; Cheng, Hung-Chieh; Chen, Chih-Yen; Wu, Hao; Liu, Yuan; Huang, Yu; Duan, Xiangfeng

2016-01-01

Methylammonium lead iodide perovskite has attracted considerable recent interest for solution processable solar cells and other optoelectronic applications. The orthorhombic-to-tetragonal phase transition in perovskite can significantly alter its optical, electrical properties and impact the corresponding applications. Here, we report a systematic investigation of the size-dependent orthorhombic-to-tetragonal phase transition using a combined temperature-dependent optical, electrical transport and transmission electron microscopy study. Our studies of individual perovskite microplates with variable thicknesses demonstrate that the phase transition temperature decreases with reducing microplate thickness. The sudden decrease of mobility around phase transition temperature and the presence of hysteresis loops in the temperature-dependent mobility confirm that the orthorhombic-to-tetragonal phase transition is a first-order phase transition. Our findings offer significant fundamental insight on the temperature- and size-dependent structural, optical and charge transport properties of perovskite materials, and can greatly impact future exploration of novel electronic and optoelectronic devices from these materials. PMID:27098114

Nanotwin and phase transformation in tetragonal Pb(Fe1/2Nb1/2)1-xTixO3 single crystal

NASA Astrophysics Data System (ADS)

Tu, C.-S.; Tseng, C.-T.; Chien, R. R.; Schmidt, V. Hugo; Hsieh, C.-M.

2008-09-01

This work is a study of phase transformation in (001)-cut Pb(Fe1/2Nb1/2)1-xTixO3 (x =48%) single crystals by means of dielectric permittivity, domain structure, and in situ x-ray diffraction. A first-order T(TNT)-C(TNT) phase transition was observed at the Curie temperature TC≅518 K upon zero-field heating. T, TNT, and C are tetragonal, tetragonal nanotwin, and cubic phases, respectively. T(TNT) and C(TNT) indicate that minor TNT domains reside in the T and C matrices. Nanotwins, which can cause broad diffraction peak, remain above TC≅518 K and give an average microscopic cubic symmetry in the polarizing microscopy. Colossal dielectric permittivity (>104) was observed above room temperature with strong frequency dispersion. This study suggests that nanotwins can play an important role in relaxor ferroelectric crystals while phase transition takes place. The Fe ion is a potential candidate as a B-site dopant for enhancing dielectric permittivity.

Effect of starting powders on the sintering of nanostructured ZrO2 ceramics by colloidal processing

NASA Astrophysics Data System (ADS)

Suárez, Gustavo; Sakka, Yoshio; Suzuki, Tohru S.; Uchikoshi, Tetsuo; Zhu, Xinwen; Aglietti, Esteban F.

2009-04-01

The effect of starting powders on the sintering of nanostructured tetragonal zirconia was evaluated. Suspensions were prepared with a concentration of 10 vol.% by mixing a bicomponent mixture of commercial powders (97 mol.% monoclinic zirconia with 3 mol.% yttria) and by dispersing commercially available tetragonal zirconia (3YTZ, Tosoh). The preparation of the slurry by bead-milling was optimized. Colloidal processing using 50 μm zirconia beads at 4000 rpm generated a fully deagglomerated suspension leading to the formation of high-density consolidated compacts (62% of the theoretical density (TD) for the bicomponent suspension). Optimum colloidal processing of the bicomponent suspension followed by the sintering of yttria and zirconia allowed us to obtain nanostructured tetragonal zirconia. Three different sintering techniques were investigated: normal sintering, two-step sintering and spark plasma sintering. The inhibition of grain growth in the bicomponent mixed powders in comparison with 3YTZ was demonstrated. The inhibition of the grain growth may have been caused by inter-diffusion of cations during the sintering.

Lead-free Bi(Mg0.5Ti0.5)O3-modified 0.875Bi0.5Na0.5TiO3-0.125BaTiO3 ferroelectric ceramics with tetragonal structure and large field-induced strains

NASA Astrophysics Data System (ADS)

Li, Ling; Zhu, Mankang; Ren, Xiaowei; Wei, Qiumei; Zheng, Mupeng; Hou, Yudong

2017-12-01

A electrostrictive ceramics were designed by introducing Bi(Mg0.5Ti0.5)O3 into 0.875Bi0.5Na0.5TiO3-0.125BaTiO3 with tetragonal structure. All the specimens prepared by a conventional solid sintering technique exhibit the excellent sintering ability with a high relative density over 97%. It is found that, as BMT added, the specimens undergo a structure crossover from ferroelectric P4mm to ergodic P4bm, and the coexistence of both tetragonal structures takes bridge between them. A large field-induced strain of 0.30% and field-independent strain coefficient of 0.0254 m4/C2 occur at 4 mol.% BMT added. This material with excellent sinterability is suitable for the application in actuators and microposition controllers.

Barium Titanate Nanoparticles for Biomarker Applications

NASA Astrophysics Data System (ADS)

Matar, O.; Posada, O. M.; Hondow, N. S.; Wälti, C.; Saunders, M.; Murray, C. A.; Brydson, R. M. D.; Milne, S. J.; Brown, A. P.

2015-10-01

A tetragonal crystal structure is required for barium titanate nanoparticles to exhibit the nonlinear optical effect of second harmonic light generation (SHG) for use as a biomarker when illuminated by a near-infrared source. Here we use synchrotron XRD to elucidate the tetragonal phase of commercially purchased tetragonal, cubic and hydrothermally prepared barium titanate (BaTiO3) nanoparticles by peak fitting with reference patterns. The local phase of individual nanoparticles is determined by STEM electron energy loss spectroscopy (EELS), measuring the core-loss O K-edge and the Ti L3-edge energy separation of the t2g, eg peaks. The results show a change in energy separation between the t2g and eg peak from the surface and core of the particles, suggesting an intraparticle phase mixture of the barium titanate nanoparticles. HAADF-STEM and bright field TEM-EDX show cellular uptake of the hydrothermally prepared BaTiO3 nanoparticles, highlighting the potential for application as biomarkers.

Size-dependent phase transition in methylammonium lead iodide perovskite microplate crystals

DOE PAGES

Li, Dehui; Wang, Gongming; Cheng, Hung -Chieh; ...

2016-04-21

Methylammonium lead iodide perovskite has attracted considerable recent interest for solution processable solar cells and other optoelectronic applications. The orthorhombic-to-tetragonal phase transition in perovskite can significantly alter its optical, electrical properties and impact the corresponding applications. Here, we report a systematic investigation of the size-dependent orthorhombic-to-tetragonal phase transition using a combined temperature-dependent optical, electrical transport and transmission electron microscopy study. Our studies of individual perovskite microplates with variable thicknesses demonstrate that the phase transition temperature decreases with reducing microplate thickness. The sudden decrease of mobility around phase transition temperature and the presence of hysteresis loops in the temperature-dependent mobility confirmmore » that the orthorhombic-to-tetragonal phase transition is a first-order phase transition. Lastly, our findings offer significant fundamental insight on the temperature-and size-dependent structural, optical and charge transport properties of perovskite materials, and can greatly impact future exploration of novel electronic and optoelectronic devices from these materials.« less

Antiferroelectricity in lanthanum doped zirconia without metallic capping layers and post-deposition/-metallization anneals

NASA Astrophysics Data System (ADS)

Wang, Zheng; Gaskell, Anthony Arthur; Dopita, Milan; Kriegner, Dominik; Tasneem, Nujhat; Mack, Jerry; Mukherjee, Niloy; Karim, Zia; Khan, Asif Islam

2018-05-01

We report the effects of lanthanum doping/alloying on antiferroelectric (AFE) properties of ZrO2. Starting with pure ZrO2, an increase in La doping leads to the narrowing of the AFE double hysteresis loops and an increase in the critical voltage/electric field for AFE → ferroelectric transition. At higher La contents, the polarization-voltage characteristics of doped/alloyed ZrO2 resemble that of a non-linear dielectric without any discernible AFE-type hysteresis. X-ray diffraction based analysis indicates that the increased La content while preserving the non-polar, parent AFE, tetragonal P42/nmc phase leads to a decrease in tetragonality and the (nano-)crystallite size and an increase in the unit cell volume. Furthermore, antiferroelectric behavior is obtained in the as-deposited thin films without requiring any capping metallic layers and post-deposition/-metallization anneals due to which our specific atomic layer deposition system configuration crystallizes and stabilizes the AFE tetragonal phase during growth.

Real-time atomistic observation of structural phase transformations in individual hafnia nanorods

DOE PAGES

Hudak, Bethany M.; Depner, Sean W.; Waetzig, Gregory R.; ...

2017-05-12

High-temperature phases of hafnium dioxide have exceptionally high dielectric constants and large bandgaps, but quenching them to room temperature remains a challenge. Scaling the bulk form to nanocrystals, while successful in stabilizing the tetragonal phase of isomorphous ZrO 2, has produced nanorods with a twinned version of the room temperature monoclinic phase in HfO 2. Here we use in situ heating in a scanning transmission electron microscope to observe the transformation of an HfO 2 nanorod from monoclinic to tetragonal, with a transformation temperature suppressed by over 1000°C from bulk. When the nanorod is annealed, we observe with atomic-scale resolutionmore » the transformation from twinned-monoclinic to tetragonal, starting at a twin boundary and propagating via coherent transformation dislocation; the nanorod is reduced to hafnium on cooling. Unlike the bulk displacive transition, nanoscale size-confinement enables us to manipulate the transformation mechanism, and we observe discrete nucleation events and sigmoidal nucleation and growth kinetics.« less

Location of Bromide Ions in Tetragonal Lysozyme Crystals

NASA Technical Reports Server (NTRS)

Lim, Kap; Nadarajah, Arunan; Forsythe, Elizabeth L.; Pusey, Marc L.

1998-01-01

Anions have been shown to play a dominant role in the crystallization of chicken egg white lysozyme from salt solutions. Previous studies employing X-ray crystallography had found one chloride ion binding site in the tetragonal crystal form of the protein and four nitrate ion binding sites in the monoclinic form. In this study the anion positions in the tetragonal form were determined from the difference Fourier map obtained from lysozyme crystal grown in bromide and chloride solutions. Five possible anion binding sites were found in this manner. Some of these sites were in pockets containing basic residues while others were near neutral, but polar, residues. The sole chloride ion binding site found in previous studies was confirmed, while four of these sites corresponded to four binding sites found for nitrate ions in monoclinic crystals. The study suggests that most of the anion binding sites in lysozyme remain unchanged, even when different anions and different crystal forms of lysozyme are employed.