Experimental and theoretical methods to study structural phase transition mechanisms in K{sub 3}WO{sub 3}F{sub 3} oxyfluoride

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

Krylov, A.S., E-mail: shusy@iph.krasn.ru; Sofronova, S.N.; Kolesnikova, E.M.

2014-10-15

The results of structural phase transitions mechanisms study in K{sub 3}WO{sub 3}F{sub 3}oxyfluoride are represented by different experimental and theoretical methods. The structural phase transition anomalies at T{sub 1}=452 K and T{sub 2}=414 K of Raman and IR spectra have been analyzed. Using vibrational spectroscopy methods, the NMR-experiment has been done to clarify the nature of found phase transitions: displacive types or order-disorder types. The model of “disordered” crystal was proposed, and the results of lattice dynamics calculation in frameworks of the generalized Gordon–Kim method of ordered (R3) and “disordered” crystals were compared. The high pressure phases were studied bymore » the Raman technique too. - Graphical abstract: (1) Two possible configuration of octahedra. (2). All phases Raman lines of octahedra. (3) All phases IR lines of octahedra. (4) NMR spectra of all phases. - Highlights: • The results of study oxyfluoride K{sub 3}WO{sub 3}F{sub 3} are represented by Raman, IR, NMR technique. • The high pressure phases were studied by the Raman technique. • The anionic octahedra [WO{sub 3}F{sub 3}]{sup 3−} are not ordered below the both phase transitions. • The ferroelectric phase is realized due to the shift of atoms without F/O ordering. • Both of found phase transitions are close to the second order.« less

Conformational Phase Diagram for Polymers Adsorbed on Ultrathin Nanowires

NASA Astrophysics Data System (ADS)

Vogel, Thomas; Bachmann, Michael

2010-05-01

We study the conformational behavior of a polymer adsorbed at an attractive stringlike nanowire and construct the complete structural phase diagram in dependence of the binding strength and effective thickness of the nanowire. For this purpose, Monte Carlo optimization techniques are employed to identify lowest-energy structures for a coarse-grained model of a polymer in contact with the nanowire. Among the representative conformations in the different phases are, for example, compact droplets attached to the wire and also nanotubelike monolayer films wrapping it in a very ordered way. We here systematically analyze low-energy shapes and structural order parameters to elucidate the transitions between the structural phases.

Conformational phase diagram for polymers adsorbed on ultrathin nanowires.

PubMed

Vogel, Thomas; Bachmann, Michael

2010-05-14

We study the conformational behavior of a polymer adsorbed at an attractive stringlike nanowire and construct the complete structural phase diagram in dependence of the binding strength and effective thickness of the nanowire. For this purpose, Monte Carlo optimization techniques are employed to identify lowest-energy structures for a coarse-grained model of a polymer in contact with the nanowire. Among the representative conformations in the different phases are, for example, compact droplets attached to the wire and also nanotubelike monolayer films wrapping it in a very ordered way. We here systematically analyze low-energy shapes and structural order parameters to elucidate the transitions between the structural phases.

Predicting the Crystal Structure and Phase Transitions in High-Entropy Alloys

NASA Astrophysics Data System (ADS)

King, D. M.; Middleburgh, S. C.; Edwards, L.; Lumpkin, G. R.; Cortie, M.

2015-06-01

High-entropy alloys (HEAs) have advantageous properties compared with other systems as a result of their chemistry and crystal structure. The transition between a face-centered cubic (FCC) and body-centered cubic (BCC) structure in the Al x CoCrFeNi high-entropy alloy system has been investigated on the atomic scale in this work. The Al x CoCrFeNi system, as well as being a useful system itself, can also be considered a model HEA material. Ordering in the FCC structure was investigated, and an order-disorder transition was predicted at ~600 K. It was found that, at low temperatures, an ordered lattice is favored over a truly random lattice. The fully disordered BCC structure was found to be unstable. When partial ordering was imposed (lowering the symmetry), with Al and Ni limited specific sites of the BCC system, the BCC packing was stabilized. Decomposition of the ordered BCC single phase into a dual phase (Al-Ni rich and Fe-Cr rich) is also considered.

Possible higher order phase transition in large-N gauge theory at finite temperature

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

Nishimura, Hiromichi

2017-08-07

We analyze the phase structure of SU(¥) gauge theory at finite temperature using matrix models. Our basic assumption is that the effective potential is dominated by double-trace terms for the Polyakov loops. As a function of the temperature, a background field for the Polyakov loop, and a quartic coupling, it exhibits a universal structure: in the large portion of the parameter space, there is a continuous phase transition analogous to the third-order phase transition of Gross,Witten and Wadia, but the order of phase transition can be higher than third. We show that different confining potentials give rise to drastically differentmore » behavior of the eigenvalue density and the free energy. Therefore lattice simulations at large N could probe the order of phase transition and test our results. Critical« less

Magneto-elastic coupling across the first-order transition in the distorted kagome lattice antiferromagnet Dy3Ru4Al12

PubMed Central

Henriques, M.S.; Gorbunov, D.I.; Kriegner, D.; Vališka, M.; Andreev, A.V.; Matěj, Z.

2018-01-01

Structural changes through the first-order paramagnetic-antiferromagnetic phase transition of Dy3Ru4Al12 at 7 K have been studied by means of X-ray diffraction and thermal expansion measurements. The compound crystallizes in a hexagonal crystal structure of Gd3Ru4Al12 type (P63/mmc space group), and no structural phase transition has been found in the temperature interval between 2.5 and 300 K. Nevertheless, due to the spin-lattice coupling the crystal volume undergoes a small orthorhombic distortion of the order of 2×10-5 as the compound enters the antiferromagnetic state. We propose that the first-order phase transition is not driven by the structural changes but rather by the exchange interactions present in the system. PMID:29445250

Field-induced spin-density wave beyond hidden order in URu2Si2

NASA Astrophysics Data System (ADS)

Knafo, W.; Duc, F.; Bourdarot, F.; Kuwahara, K.; Nojiri, H.; Aoki, D.; Billette, J.; Frings, P.; Tonon, X.; Lelièvre-Berna, E.; Flouquet, J.; Regnault, L.-P.

2016-10-01

URu2Si2 is one of the most enigmatic strongly correlated electron systems and offers a fertile testing ground for new concepts in condensed matter science. In spite of >30 years of intense research, no consensus on the order parameter of its low-temperature hidden-order phase exists. A strong magnetic field transforms the hidden order into magnetically ordered phases, whose order parameter has also been defying experimental observation. Here, thanks to neutron diffraction under pulsed magnetic fields up to 40 T, we identify the field-induced phases of URu2Si2 as a spin-density-wave state. The transition to the spin-density wave represents a unique touchstone for understanding the hidden-order phase. An intimate relationship between this magnetic structure, the magnetic fluctuations and the Fermi surface is emphasized, calling for dedicated band-structure calculations.

Ordering-separation phase transitions in a Co3V alloy

NASA Astrophysics Data System (ADS)

Ustinovshchikov, Yu. I.

2017-01-01

The microstructure of the Co3V alloy formed by heat treatment at various temperatures is studied by transmission electron microscopy. Two ordering-separation phase transitions are revealed at temperatures of 400-450 and 800°C. At the high-temperature phase separation, the microstructure consists of bcc vanadium particles and an fcc solid solution; at the low-temperature phase separation, the microstructure is cellular. In the ordering range, the microstructure consists of chemical compound Co3V particles chaotically arranged in the solid solution. The structure of the Co3V alloy is shown not to correspond to the structures indicated in the Co-V phase diagram at any temperatures.

The role played by self-orientational properties in nematics of colloids with molecules axially symmetric.

PubMed

Alarcón-Waess, O

2010-04-14

The self-orientational structure factor as well as the short-time self-orientational diffusion coefficient is computed for colloids composed by nonspherical molecules. To compute the short-time dynamics the hydrodynamic interactions are not taken into account. The hard molecules with at least one symmetry axis considered are: rods, spherocylinders, and tetragonal parallelepipeds. Because both orientational properties in study are written in terms of the second and fourth order parameters, these automatically hold the features of the order parameters. That is, they present a discontinuity for first order transitions, determining in this way the spinodal line. In order to analyze the nematic phase only, we choose the appropriate values for the representative quantities that characterize the molecules. Different formalisms are used to compute the structural properties: de Gennes-Landau approach, Smoluchowski equation and computer simulations. Some of the necessary inputs are taken from literature. Our results show that the self-orientational properties play an important role in the characterization and the localization of axially symmetric phases. While the self-structure decreases throughout the nematics, the short-time self-diffusion does not decrease but rather increases. We study the evolution of the second and fourth order parameters; we find different responses for axial and biaxial nematics, predicting the possibility of a biaxial nematics in tetragonal parallelepiped molecules. By considering the second order in the axial-biaxial phase transition, with the support of the self-orientational structure factor, we are able to propose the density at which this occurs. The short-time dynamics is able to predict a different value in the axial and the biaxial phases. Because the different behavior of the fourth order parameter, the diffusion coefficient is lower for a biaxial phase than for an axial one. Therefore the self-structure factor is able to localize continuous phase transitions involving axially symmetric phases and the short-time self-orientational diffusion is able to distinguish the ordered phase by considering the degree of alignment, that is, axial or biaxial.

Wilson loop's phase transition probed by non-local observable

NASA Astrophysics Data System (ADS)

Li, Hui-Ling; Feng, Zhong-Wen; Yang, Shu-Zheng; Zu, Xiao-Tao

2018-04-01

In order to give further insights into the holographic Van der Waals phase transition, it would be of great interest to investigate the behavior of Wilson loop across the holographic phase transition for a higher dimensional hairy black hole. We offer a possibility to proceed with a numerical calculation in order to discussion on the hairy black hole's phase transition, and show that Wilson loop can serve as a probe to detect a phase structure of the black hole. Furthermore, for a first order phase transition, we calculate numerically the Maxwell's equal area construction; and for a second order phase transition, we also study the critical exponent in order to characterize the Wilson loop's phase transition.

Cesium vacancy ordering in phase-separated C s x F e 2 - y S e 2

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

Taddei, K. M.; Sturza, M.; Chung, D. Y.

2015-09-01

By simultaneously displaying magnetism and superconductivity in a single phase, the iron based superconductors provide a model system for the study of magnetism’s role in superconductivity. The class of intercalated iron selenide superconductors is unique amongst these in having the additional property of phase separation and coexistence of two distinct phases - one majority phase with iron vacancy ordering and strong antiferromagnetism and the other a poorly understood minority microscopic phase with a contested structure. Adding to the intrigue, the majority phase has never been found to show superconductivity on its own while the minority phase has never been successfullymore » synthesized separate from the majority phase. In order to better understand this minority phase, a series of high quality CsxFe2-ySe2 single crystals with (0.8 ≤ x ≤ 1; 0 ≤ y ≤ 0.3) were grown and studied. Neutron and x-ray powder diffraction performed on ground crystals show the average structure of the minority phase to be I4/mmm, however, the temperature evolution of its lattice parameters shows it to be distinct from the high temperature I4/mmm parent structure. Neutron and x-ray diffraction experiments performed on single crystal samples reveal the presence of previously unobserved discrete superlattice reflections that remove the degeneracy of the Cs sites in both the majority and minority phases and reduce their structural symmetries from body-centered to primitive. Group theoretical analysis in conjunction with structural modeling shows that the observed superlattice reflections originate from a three-dimensional Cs vacancy ordering in the minority phase. This model predicts a 25% vacancy of the Cs site which is consistent with the site’s refined occupancy. Magnetization measurements performed in tandem with neutron single crystal diffraction provide evidence that the minority phase is the host of superconductivity. Our results also reveal a superconducting dome in which the superconducting transition temperature varies as a function of the valence of iron.« less

Cesium vacancy ordering in phase-separated C s x F e 2 - y S e 2

DOE PAGES

Taddei, Keith M.; Sturza, M.; Chung, Duck -Yung; ...

2015-09-14

By simultaneously displaying magnetism and superconductivity in a single phase, the iron-based superconductors provide a model system for the study of magnetism's role in superconductivity. The class of intercalated iron selenide superconductors is unique among these in having the additional property of phase separation and coexistence of two distinct phases—one majority phase with iron vacancy ordering and strong antiferromagnetism, and the other a poorly understood minority microscopic phase with a contested structure. Adding to the intrigue, the majority phase has never been found to show superconductivity on its own while the minority phase has never been successfully synthesized separate frommore » the majority phase. In order to better understand this minority phase, a series of high-quality Cs xFe 2–ySe 2 single crystals with (0.8 ≤ x ≤ 1;0 ≤ y ≤ 0.3) were grown and studied. Neutron and x-ray powder diffraction performed on ground crystals show that the average I4/mmm structure of the minority phase is distinctly different from the high-temperature I4/mmm parent structure. Moreover, single-crystal diffraction reveals the presence of discrete superlattice reflections that remove the degeneracy of the Cs sites in both the majority and minority phases and reduce their structural symmetries from body centered to primitive. Group theoretical analysis in conjunction with structural modeling shows that the observed superlattice reflections originate from three-dimensional Cs vacancy ordering. This model predicts a 25% vacancy of the Cs site in the minority phase which is consistent with the site's refined occupancy. Magnetization measurements performed in tandem with neutron single-crystal diffraction provide evidence that the minority phase is the host of superconductivity. Lastly, our results also reveal a superconducting dome in which the superconducting transition temperature varies as a function of the nominal valence of iron.« less

Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties

NASA Astrophysics Data System (ADS)

Starikov, S. V.; Kolotova, L. N.; Kuksin, A. Yu.; Smirnova, D. E.; Tseplyaev, V. I.

2018-02-01

We studied structure and thermodynamic properties of cubic and tetragonal phases of pure uranium and U-Mo alloys using atomistic simulations: molecular dynamics and density functional theory. The main attention was paid to the metastable γ0 -phase that is formed in U-Mo alloys at low temperature. Structure of γ0 -phase is similar to body-centered tetragonal (bct) lattice with displacement of a central atom in the basic cell along [ 001 ] direction. Such displacements have opposite orientations for part of the neighbouring basic cells. In this case, such ordering of the displacements can be designated as antiferro-displacement. Formation of such complex structure may be interpreted through forming of short U-U bonds. At heating, the tetragonal structure transforms into cubic γs -phase, still showing ordering of central atom displacements. With rise in temperature, γs -phase transforms to γ-phase with a quasi body-centered cubic (q-bcc) lattice. The local positions of uranium atoms in γ-phase correspond to γs -phase, however, orientations of the central atom displacements become disordered. Transition from γ0 to γ can be considered as antiferro-to paraelastic transition of order-disorder type. This approach to the structure description of uranium alloy allows to explain a number of unusual features found in the experiments: anisotropy of lattice at low temperature; remarkably high self-diffusion mobility in γ-phase; decreasing of electrical resistivity at heating for some alloys. In addition, important part of this work is the development of new interatomic potential for U-Mo system made with taking into account details of studied structures.

Short range orders of an adsorbed layer: gold on the Si(111)7 × 7 surface

NASA Astrophysics Data System (ADS)

Takahashi, S.; Tanishiro, Y.; Takayanagi, K.

1991-02-01

Ordered phases of 5 × 2, 3× 3 and 6 × 6 structures formed by gold deposition on a Si(11)7 × 7 surface were observed by transmission electron diffraction (TED). Short-range orders of the 3× 3 phase of low and high coverages are analyzed from diffuse TED intensities. Phasons which displace the adsorption site by a at every translation of 6 a are found to be introduced in the 3× 3 structure of the saturation coverage. The phasons, which create 2 a correlation between gold clusters, prohibit formation of a completely ordered 3× 3 phase.

Synchrotron-radiation X-ray diffraction evidence of the emergence of ferroelectricity in LiTaO3 by ordering of a disordered Li ion in the polar direction

NASA Astrophysics Data System (ADS)

Zhang, Zhi-Gang; Abe, Tomohiro; Moriyoshi, Chikako; Tanaka, Hiroshi; Kuroiwa, Yoshihiro

2018-07-01

Synchrotron-radiation X-ray diffraction studies as a function of temperature reveal the structural origin of the spontaneous polarization and related lattice strains in stoichiometric LiTaO3. Electron charge density distribution maps visualized by the maximum entropy method clearly demonstrate that ordering of the disordered Li ion in the polar direction accompanied by deformation of the oxygen octahedra lead to the ferroelectric phase transition. The ionic polarization attributed to the ionic displacements is dominant in the polar structure. The structural change occurs continuously at the phase transition temperature, which suggests a second-order phase transition.

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.

Discovery of carbon-vacancy ordering in Nb4AlC3–x under the guidance of first-principles calculations

PubMed Central

Zhang, Hui; Hu, Tao; Wang, Xiaohui; Li, Zhaojin; Hu, Minmin; Wu, Erdong; Zhou, Yanchun

2015-01-01

The conventional wisdom to tailor the properties of binary transition metal carbides by order-disorder phase transformation has been inapplicable for the machinable ternary carbides (MTCs) due to the absence of ordered phase in bulk sample. Here, the presence of an ordered phase with structural carbon vacancies in Nb4AlC3–x (x ≈ 0.3) ternary carbide is predicted by first-principles calculations, and experimentally identified for the first time by transmission electron microscopy and micro-Raman spectroscopy. Consistent with the first-principles prediction, the ordered phase, o-Nb4AlC3, crystalizes in P63/mcm with a = 5.423 Å, c = 24.146 Å. Coexistence of ordered (o-Nb4AlC3) and disordered (Nb4AlC3–x) phase brings about abundant domains with irregular shape in the bulk sample. Both heating and electron irradiation can induce the transformation from o-Nb4AlC3 to Nb4AlC3–x. Our findings may offer substantial insights into the roles of carbon vacancies in the structure stability and order-disorder phase transformation in MTCs. PMID:26388153

The role of order-disorder transitions in the quest for molecular multiferroics: structural and magnetic neutron studies of a mixed valence iron(II)-iron(III) formate framework.

PubMed

Cañadillas-Delgado, Laura; Fabelo, Oscar; Rodríguez-Velamazán, J Alberto; Lemée-Cailleau, Marie-Hélène; Mason, Sax A; Pardo, Emilio; Lloret, Francesc; Zhao, Jiong-Peng; Bu, Xian-He; Simonet, Virginie; Colin, Claire V; Rodríguez-Carvajal, Juan

2012-12-05

Neutron diffraction studies have been carried out to shed light on the unprecedented order-disorder phase transition (ca. 155 K) observed in the mixed-valence iron(II)-iron(III) formate framework compound [NH(2)(CH(3))(2)](n)[Fe(III)Fe(II)(HCOO)(6)](n). The crystal structure at 220 K was first determined from Laue diffraction data, then a second refinement at 175 K and the crystal structure determination in the low temperature phase at 45 K were done with data from the monochromatic high resolution single crystal diffractometer D19. The 45 K nuclear structure reveals that the phase transition is associated with the order-disorder of the dimethylammonium counterion that is weakly anchored in the cavities of the [Fe(III)Fe(II)(HCOO)(6)](n) framework. In the low-temperature phase, a change in space group from P31c to R3c occurs, involving a tripling of the c-axis due to the ordering of the dimethylammonium counterion. The occurrence of this nuclear phase transition is associated with an electric transition, from paraelectric to antiferroelectric. A combination of powder and single crystal neutron diffraction measurements below the magnetic order transition (ca. 37 K) has been used to determine unequivocally the magnetic structure of this Néel N-Type ferrimagnet, proving that the ferrimagnetic behavior is due to a noncompensation of the different Fe(II) and Fe(III) magnetic moments.

Crystalline Structure and Vacancy Ordering across a Surface Phase Transition in Sn/Cu(001).

PubMed

Martínez-Blanco, J; Joco, V; Quirós, C; Segovia, P; Michel, E G

2018-01-18

We report a surface X-ray diffraction study of the crystalline structure changes and critical behavior across the (3√2 × √2)R45° → (√2 × √2)R45° surface phase transition at 360 K for 0.5 monolayers of Sn on Cu(100). The phase transition is of the order-disorder type and is due to the disordering of the Cu atomic vacancies present in the low temperature phase. Two different atomic sites for Sn atoms, characterized by two different heights, are maintained across the surface phase transition.

Interlayer Communication in Aurivillius Vanadate to Enable Defect Structures and Charge Ordering.

PubMed

Zhang, Yaoqing; Yamamoto, Takafumi; Green, Mark A; Kageyama, Hiroshi; Ueda, Yutaka

2015-11-16

The fluorite-like [Bi2O2](2+) layer is a fundamental building unit in a great variety of layered compounds. Here in this contribution, we presented a comprehensive study on an unusual Aurivillius phase Bi3.6V2O10 with respect to its defect chemistry and polymorphism control as well as implications for fast oxide ion transport at lower temperatures. The bismuth oxide layer in Bi4V2O11 is found to tolerate a large number of Bi vacancies without breaking the high temperature prototype I4/mmm structure (γ-phase). On cooling, an orthorhombic distortion occurs to the γ-phase, giving rise to a different type of phase (B-phase) in the intermediate temperature region. Cooling to room temperature causes a further transition to an oxygen-vacancy ordered A-phase, which is accompanied by the charge ordering of V(4+) and V(5+) cations, providing magnetic (d(1)) and nonmagnetic (d(0)) chains along the a axis. This is a novel charge ordering transition in terms of the concomitant change of oxygen coordination. Interestingly, upon quenching, both the γ- and B-phase can be kinetically trapped, enabling the structural probing of the two phases at ambient temperature. Driven by the thermodynamic forces, the oxide anion in the γ-phase undergoes an interlayer diffusion process to reshuffle the compositions of both Bi-O and V-O layers.

Nano-confined water in the interlayers of hydrocalumite: Reorientational dynamics probed by neutron spectroscopy and molecular dynamics computer simulations

NASA Astrophysics Data System (ADS)

Kalinichev, A. G.; Faraone, A.; Udovic, T.; Kolesnikov, A. I.; de Souza, N. R.; Reinholdt, M. X.; Kirkpatrick, R.

2008-12-01

Layered double hydroxides (LDHs, anionic clays) represent excellent model systems for detailed molecular- level studies of the structure, dynamics, and energetics of nano-confined water in mineral interlayers and nano-pores, because LDH interlayers can have a well-defined structures and contain H2O molecules and a wide variety of anions in structurally well-defined positions and coordinations. [Ca2Al(OH)6]Cl·2H2O, also known as hydrocalumite or Friedel's salt, has a well- ordered Ca,Al distribution in the hydroxide layer and a very high degree of H2O,Cl ordering in the interlayer. It is also one of the only LDH phase for which a single crystal structure refinement is available. Thus, it is currently the best model compound for understanding the structure and dynamical behavior of interlayer and surface species in other, less-ordered, LDHs. We investigated the structural and dynamic behavior of water in the interlayers of hydrocalumite using inelastic (INS) and quasielastic (QENS) neutron scattering and molecular dynamics computer simulations. The comperehensive neutron scattering studies were performed for one fully hydrated and one dehydrated sample of hydrocalumite using several complementary instruments (HFBS, DCS and FANS at NCNR; HRMECS and QENS at IPNS) at temperatures above and below the previously discovered order-disorder interlayer phase transition. Together the experimental and molecular modeling results capture the important details of the dynamics of nano-confined water and the effects of the orientational ordering of H2O molecules above and below the phase transition. They provide otherwise unobtainable experimental information about the transformation of H2O librational and diffusional modes across the order-disorder phase transition and significantly add to our current understanding of the structure and dynamics of water in LDH phases based on the earlier NMR, IR, X-ray, and calorimetric measurements. The approach can now be extended to probe the dynamics of nano-confined and interfacial water in more disordered phases (LDH, clays, cement, etc.), for which much less initial structural information is available.

Substrate stiffness-modulated registry phase correlations in cardiomyocytes map structural order to coherent beating

NASA Astrophysics Data System (ADS)

Dasbiswas, K.; Majkut, S.; Discher, D. E.; Safran, Samuel A.

2015-01-01

Recent experiments show that both striation, an indication of the structural registry in muscle fibres, as well as the contractile strains produced by beating cardiac muscle cells can be optimized by substrate stiffness. Here we show theoretically how the substrate rigidity dependence of the registry data can be mapped onto that of the strain measurements. We express the elasticity-mediated structural registry as a phase-order parameter using a statistical physics approach that takes the noise and disorder inherent in biological systems into account. By assuming that structurally registered myofibrils also tend to beat in phase, we explain the observed dependence of both striation and strain measurements of cardiomyocytes on substrate stiffness in a unified manner. The agreement of our ideas with experiment suggests that the correlated beating of heart cells may be limited by the structural order of the myofibrils, which in turn is regulated by their elastic environment.

Role of the nanocrystallinity on the chemical ordering of Co(x)Pt(100-x) nanocrystals synthesized by wet chemistry.

PubMed

Kameche, Farid; Ngo, Anh-Tu; Salzemann, Caroline; Cordeiro, Marco; Sutter, Eli; Petit, Christophe

2015-11-14

Co(x)Pt(100-x) nanoalloys have been synthesized by two different chemical processes either at high or at low temperature. Their physical properties and the order/disorder phase transition induced by annealing have been investigated depending on the route of synthesis. It is demonstrated that the chemical synthesis at high temperature allows stabilization of the fcc structure of the native nanoalloys while the soft chemical approach yields mainly poly or non crystalline structure. As a result the approach of the order/disorder phase transition is strongly modified as observed by high-resolution transmission electron microscopy (HR-TEM) studies performed during in situ annealing of the different nanoalloys. The control of the nanocrystallinity leads to significant decrease in the chemical ordering temperature as the ordered structure is observed at temperatures as low as 420 °C. This in turn preserves the individual nanocrystals and prevents their coalescence usually observed during the annealing necessary for the transition to an ordered phase.

Nano-phase separation and structural ordering in silica-rich mixed network former glasses.

PubMed

Liu, Hao; Youngman, Randall E; Kapoor, Saurabh; Jensen, Lars R; Smedskjaer, Morten M; Yue, Yuanzheng

2018-06-13

We investigate the structure, phase separation, glass transition, and crystallization in a mixed network former glass series, i.e., B2O3-Al2O3-SiO2-P2O5 glasses with varying SiO2/B2O3 molar ratio. All the studied glasses exhibit two separate glassy phases: droplet phase (G1) with the size of 50-100 nm and matrix phase (G2), corresponding to a lower calorimetric glass transition temperature (Tg1) and a higher one (Tg2), respectively. Both Tg values decrease linearly with the substitution of B2O3 for SiO2, but the magnitude of the decrease is larger for Tg1. Based on nuclear magnetic resonance and Raman spectroscopy results, we infer that the G1 phase is rich in boroxol rings, while the G2 phase mainly involves the B-O-Si network. Both phases contain BPO4- and AlPO4-like units. Ordered domains occur in G2 upon isothermal and dynamic heating, driven by the structural heterogeneity in the as-prepared glasses. The structural ordering lowers the activation energy of crystal growth, thus promoting partial crystallization of G2. These findings are useful for understanding glass formation and phase separation in mixed network former oxide systems, and for tailoring their properties.

Appearance of superconductivity at the vacancy order-disorder boundary in KxFe2 -ySe2

NASA Astrophysics Data System (ADS)

Duan, Chunruo; Yang, Junjie; Ren, Yang; Thomas, Sean M.; Louca, Despina

2018-05-01

The role of phase separation and the effect of Fe-vacancy ordering in the emergence of superconductivity in alkali metal doped iron selenides AxFe2 -ySe2 (A = K, Rb, Cs) is explored. High energy x-ray diffraction and Monte Carlo simulation were used to investigate the crystal structure of quenched superconducting (SC) and as-grown nonsuperconducting (NSC) KxFe2 -ySe2 single crystals. The coexistence of superlattice structures with the in-plane √{2 }×√{2 } K-vacancy ordering and the √{5 }×√{5 } Fe-vacancy ordering were observed in both the SC and NSC crystals alongside the I4/mmm Fe-vacancy-free phase. Moreover, in the SC crystals, an Fe-vacancy-disordered phase is additionally proposed to be present. Monte Carlo simulations suggest that it appears at the boundary between the I4/mmm vacancy-free phase and the I4/m vacancy-ordered phases (√{5 }×√{5 } ). The vacancy-disordered phase is nonmagnetic and is most likely the host of superconductivity.

Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study

DOE PAGES

Sun, Yang; Zhang, Feng; Ye, Zhuo; ...

2016-07-12

The structural ordering at solid-liquid interfaces far from equilibrium is studied with molecular dynamics simulations for the Al-Sm system. Using the van-Hove self-correlation function as the criterion to identify attachment/detachment events that occur at the interface, we are able to determine the time-dependent interface position, and characterize the detailed interfacial structure ordering surrounding the attached atoms. For the interface between an undercooled Al90Sm10 liquid and a metastable cubic structure, the solid induces the crystalline order of the cubic phase in the liquid layers, promoting the continuous growth of the crystal phase. When the same liquid is put in contact withmore » f.c.c. Al, Sm from the liquid can still attach to the solid interface despite its insolubility in the Al lattice. Non-f.c.c. order is revealed surrounding the attached Sm atoms. Lastly, we show that the local structure ordering at interface is highly correlated to solid packing and liquid ordering.« less

Exploration of phase transition in ThS under pressure: An ab-initio investigation

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Mukherjee, D.; Joshi, K. D.; Kaushik, T. C.

2018-04-01

The ab-initio total energy calculations have been performed in thorium sulphide (ThS) to explore its high pressure phase stability. Our calculations predict a phase transformation from ambient rocksalt type structure (B1 phase) to a rhombohedral structure (R-3m phase) at ˜ 15 GPa and subsequently R-3m phase transforms to CsCl type structure (B2 phase) at ˜ 45 GPa. The first phase transition has been identified as second order type; whereas, the second transition is of first order type with volume discontinuity of 6.5%. The predicted high pressure R-3m phase is analogous to the experimentally observed hexagonal (distorted fcc) phase (Benedict et al., J. Less-Common Met., 1984) above 20 GPa. Further, using these calculations we have derived the equation of state which has been utilized to determine various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus at ambient conditions.

The Connection Between Local Icosahedral Order in Metallic Liquids and the Nucleation Behavior of Ordered Phases

NASA Technical Reports Server (NTRS)

Kelton, K. F.; Gangopadhyay, A. K.; Lee, G. W.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.; Robinson, M. B.; Schenk, T.; Simonet, V.

2003-01-01

Over fifty years ago, David Turnbull showed that the temperature of many metallic liquids could be decreased far below their equilibrium melting temperature before crystallization occurred. To explain those surprising results, Charles Frank hypothesized that the local structures of undercooled metallic liquids are different from those of crystal phases, containing a significant degree of icosahedral order that is incompatible with extended periodicity. Such structural differences must create a barrier to the formation crystal phases, explaining the observed undercooling behavior. If true, the nucleation from the liquid of phases with extended icosahedral order should be easier. Icosahedral order is often favored in small clusters, as observed recently in liquid-like clusters of pure Pb on the (111) surface of Si[3], for example. However, it has never been shown that an increasing preference for icosahedral phase formation can be directly linked with the development of icosahedral order in the undercooled liquid. Owing to the combination of very recent advances in levitation techniques and the availability of synchrotron x-ray and high flux neutron facilities, this is shown here.

The Connection Between Local Icosahedral Order in Metallic Liquids and the Nucleation of Ordered Phases

NASA Technical Reports Server (NTRS)

Curreri, Peter A. (Technical Monitor); Kelton, K. F.; Gangopadhyay, A.; Lee, G. W.; Hyers, R. W.; Rathz, R. J.; Rogers, J.; Schenk, T.; Simonet, V.; Holland-Moritz, D.

2003-01-01

Over fifty years ago, David Turnbull showed that the temperature of many metallic liquids could be decreased far below their equilibrium melting temperature before crystallization occurred. To explain those surprising results, Charles Frank hypothesized that the local structures of undercooled metallic liquids are different from those of crystal phases, containing a significant degree of icosahedral order that is incompatible with extended periodicity. Such structural differences must create a barrier to the formation crystal phases, explaining the observed undercooling behavior. If true, the nucleation from the liquid of phases with extended icosahedral order should be easier. Icosahedral order is often favored in small clusters, as observed recently in liquid-like clusters of pure Pb on the (111) surface of Si, for example. However, it has never been shown that an increasing preference for icosahedral phase formation can be directly linked with the development of icosahedral order in the undercooled liquid. Owing to the combination of very recent advances in levitation techniques and the availability of synchrotron x-ray and high flux neutron facilities, this is shown here.

The Connection Between Local Icosahedral Order in Metallic Liquids and the Nucleation of Ordered Phases

NASA Technical Reports Server (NTRS)

Kelton, K. F.; Gangopadhyay, A. K.; Lee, G. W.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.; Robinson, M. B.; Schenk, T.; Simonet, V.; Holland-Moritz, D.;

Ordering tendencies and electronic properties in quaternary Heusler derivatives

NASA Astrophysics Data System (ADS)

Neibecker, Pascal; Gruner, Markus E.; Xu, Xiao; Kainuma, Ryosuke; Petry, Winfried; Pentcheva, Rossitza; Leitner, Michael

2017-10-01

The phase stabilities and ordering tendencies in the quaternary full-Heusler alloys NiCoMnAl and NiCoMnGa have been investigated by in situ neutron diffraction, calorimetry, and magnetization measurements. NiCoMnGa was found to adopt the L 21 structure, with distinct Mn and Ga sublattices but a common Ni-Co sublattice. A second-order phase transition to the B 2 phase with disorder also between Mn and Ga was observed at 1160 K . In contrast, in NiCoMnAl slow cooling or low-temperature annealing treatments are required to induce incipient L 21 ordering, otherwise the system displays only B 2 order. Linked to L 21 ordering, a drastic increase in the magnetic transition temperature was observed in NiCoMnAl, while annealing affected the magnetic behavior of NiCoMnGa only weakly due to the low degree of quenched-in disorder. First principles calculations were employed to study the thermodynamics as well as order-dependent electronic properties of both compounds. It was found that a near half-metallic pseudogap emerges in the minority spin channel only for the completely ordered Y structure. However, this structure is energetically unstable compared to a tetragonal structure with alternating layers of Ni and Co, which is predicted to be the low-temperature ground state. The experimental inaccessibility of the totally ordered structures is explained by kinetic limitations due to the low ordering energies.

Optical isotropy and iridescence in a smectic 'blue phase'.

PubMed

Yamamoto, Jun; Nishiyama, Isa; Inoue, Miyoshi; Yokoyama, Hiroshi

2005-09-22

When liquid crystal molecules are chiral, the twisted structure competes with spatially uniform liquid crystalline orders, resulting in a variety of modulated liquid crystal phases, such as the cholesteric blue phase, twist grain boundary and smectic blue phases. Here we report a liquid crystal smectic blue phase (SmBP(iso)), formed from a two-component mixture containing a chiral monomer and a 'twin' containing two repeat units of the first molecule connected by a linear hydrocarbon spacer. The phase exhibits the simultaneous presence of finite local-order parameters of helices and smectic layers, without any discontinuity on a mesoscopic length scale. The anomalous softening of elasticity due to a strong reduction in entropy caused by mixing the monomer and the twin permits the seamless coexistence of these two competing liquid crystal orders. The new phase spontaneously exhibits an optically isotropic but uniformly iridescent colour and automatically acquires spherical symmetry, so that the associated photonic band gap maintains the same symmetry despite the local liquid crystalline order. We expect a range of unusual optical transmission properties based on this three-dimensional isotropic structure, and complete tunability due to the intrinsic softness and responsiveness of the liquid crystalline order against external fields.

Phases and structures of sunset yellow and disodium cromoglycate mixtures in water.

PubMed

Yamaguchi, Akihiro; Smith, Gregory P; Yi, Youngwoo; Xu, Charles; Biffi, Silvia; Serra, Francesca; Bellini, Tommaso; Zhu, Chenhui; Clark, Noel A

2016-01-01

We study phases and structures of mixtures of two representative chromonic liquid crystal materials, sunset yellow FCF (SSY) and disodium cromoglycate (DSCG), in water. A variety of combinations of isotropic, nematic (N), and columnar (also called M) phases are observed depending on their concentrations, and a phase diagram is made. We find a tendency for DSCG-rich regions to show higher-order phases while SSY-rich regions show lower-order ones. We observe uniform mesophases only when one of the materials is sparse in the N phases. Their miscibility in M phases is so low that essentially complete phase separation occurs. X-ray scattering and spectroscopy studies confirm that SSY and DSCG molecules do not mix when they form chromonic aggregates and neither do their aggregates when they form M phases.

Roto-flexoelectric coupling impact on the phase diagrams and pyroelectricity of thin SrTiO 3 films

DOE PAGES

Morozovska, Anna N.; Eliseev, Eugene A.; Bravina, Svetlana L.; ...

2012-09-20

The influence of the flexoelectric and rotostriction coupling on the phase diagrams of ferroelastic-quantum paraelectric SrTiO 3 films was studied using Landau-Ginzburg-Devonshire (LGD) theory. We calculated the phase diagrams in coordinates temperature - film thickness for different epitaxial misfit strains. Tensile misfit strains stimulate appearance of the spontaneous out-of-plane structural order parameter (displacement vector of an appropriate oxygen atom from its cubic position) in the structural phase. For compressive misfit strains are stimulated because of the spontaneous in-plane structural order parameter. Furthermore, gradients of the structural order parameter components, which inevitably exist in the vicinity of film surfaces due tomore » the termination and symmetry breaking, induce improper polarization and pyroelectric response via the flexoelectric and rotostriction coupling mechanism. Flexoelectric and rotostriction coupling results in the roto-flexoelectric field that is antisymmetric inside the film, small in the central part of the film, where the gradients of the structural parameter are small, and maximal near the surfaces, where the gradients of the structural parameter are highest. The field induces improper polarization and pyroelectric response. Penetration depths of the improper phases (both polar and structural) can reach several nm from the film surfaces. An improper pyroelectric response of thin films is high enough to be registered with planar-type electrode configurations by conventional pyroelectric methods.« less

Vapor-crystal phase transition in synthesis of paracetamol films by vacuum evaporation and condensation

NASA Astrophysics Data System (ADS)

Belyaev, A. P.; Rubets, V. P.; Antipov, V. V.; Bordei, N. S.; Zarembo, V. I.

2014-03-01

We report on the structural and technological investigations of the vapor-crystal phase transition during synthesis of paracetamol films of the monoclinic system by vacuum evaporation and condensation in the temperature range 220-320 K. The complex nature of the transformation accompanied by the formation of a gel-like phase is revealed. The results are interpreted using a model according to which the vapor-crystal phase transition is not a simple first-order phase transition, but is a nonlinear superposition of two phase transitions: a first-order transition with a change in density and a second-order phase transition with a change in ordering. Micrographs of the surface of the films are obtained at different phases of formation.

Pressure-induced amorphization of charge ordered spinel AlV{sub 2}O{sub 4} at low temperature

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

Malavi, Pallavi S., E-mail: malavips@barc.gov.in; Karmakar, S., E-mail: malavips@barc.gov.in; Sharma, S. M.

2014-04-24

Structural properties of charge ordered spinel AlV{sub 2}O{sub 4} have been investigated under high pressure at low temperature (80K) by synchrotron based x-ray diffraction measurements. It is observed that upon increasing pressure the structure becomes progressively disordered due to the distortion of the AlO{sub 4} tetrahedral unit and undergoes amorphization above ∼12 GPa. While releasing pressure, the rhombohedral phase is only partially recovered at a much lower pressure (below 5 GPa). Within the stability of the rhombohedral phase, the distortion in the vanadium heptamer increases monotonically with pressure, suggesting enhanced charge ordering. This result is in sharp contrast with themore » recent observation of pressure-induced frustration in the charge ordered state leading to structural transition to the cubic phase at room temperature [JPCM 25, 292201, 2013].« less

Transformation of BCC and B2 High Temperature Phases to HCP and Orthorhombic Structures in the Ti-Al-Nb System. Part II: Experimental TEM Study of Microstructures

PubMed Central

Bendersky, L. A.; Boettinger, W. J.

1993-01-01

Possible transformation paths that involve no long range diffusion and their corresponding microstructural details were predicted by Bendersky, Roytburd, and Boettinger [J. Res. Natl. Inst. Stand. Technol. 98, 561 (1993)] for Ti-Al-Nb alloys cooled from the high temperature BCC/B2 phase field into close-packed orthorhombic or hexagonal phase fields. These predictions were based on structural and symmetry relations between the known phases. In the present paper experimental TEM results show that two of the predicted transformation paths are indeed followed for different alloy compositions. For Ti-25Al-12.5Nb (at%), the path includes the formation of intermediate hexagonal phases, A3 and DO19, and subsequent formation of a metastable domain structure of the low-temperature O phase. For alloys close to Ti-25Al-25Nb (at%), the path involves an intermediate B19 structure and subsequent formation of a translational domain structure of the O phase. The path selection depends on whether B2 order forms in the high temperature cubic phase prior to transformation to the close-packed structure. The paper also analyzes the formation of a two-phase modulated microstructure during long term annealing at 700 °C. The structure forms by congruent ordering of the DO19 phase to the O phase, and then reprecipitation of the DO19 phase, possibly by a spinodal mechanism. The thermodynamics underlying the path selection and the two-phase formation are also discussed. PMID:28053488

Coupling mesodomain positional ordering to intra-domain orientational ordering in block copolymer assembly

NASA Astrophysics Data System (ADS)

Burke, Christopher; Reddy, Abhiram; Prasad, Ishan; Grason, Gregory

Block copolymer (BCP) melts form a number of symmetric microphases, e.g. columnar or double gyroid phases. BCPs with a block composed of chiral monomers are observed to form bulk phases with broken chiral symmetry e.g. a phase of hexagonally ordered helical mesodomains. Other new structures may be possible, e.g. double gyroid with preferred chirality which has potential photonic applications. One approach to understanding chirality transfer from monomer to the bulk is to use self consistent field theory (SCFT) and incorporate an orientational order parameter with a preference for handed twist in chiral block segments, much like the texture of cholesteric liquid crystal. Polymer chains in achiral BCPs exhibit orientational ordering which couples to the microphase geometry; a spontaneous preference for ordering may have an effect on the geometry. The influence of a preference for chiral polar (vectorial) segment order has been studied to some extent, though the influence of coupling to chiral tensorial (nematic) order has not yet been developed. We present a computational approach using SCFT with vector and tensor order which employs well developed pseudo-spectral methods. Using this we explore how tensor order influences which structures form, and if it can promote chiral phases.

Non-phase-matched enhancement of second-harmonic generation in multilayer nonlinear structures with internal reflections.

PubMed

Centini, Marco; D'Aguanno, Giuseppe; Sciscione, Letizia; Sibilia, Concita; Bertolotti, Mario; Scalora, Michael; Bloemer, Mark J

2004-08-15

Traditional notions of second-harmonic generation rely on phase matching or quasi phase matching to achieve good conversion efficiencies. We present an entirely new concept for efficient second-harmonic generation that is based on the interference of counterpropagating waves in multilayer structures. Conversion efficiencies are an order of magnitude larger than with phase-matched second-harmonic generation in similar multilayer structures.

A first-principles study on second-order ferroelectric phase transition in two-dimensional puckered group V materials

NASA Astrophysics Data System (ADS)

Lee, Sang-Hoon; Jhi, Seung-Hoon

We study two-dimensional group V materials (P, As, Sb, and Bi) in puckered honeycomb structure using first-principles calculations. Two factors, the degree of puckering and buckling characterize not only the atomic structure but also the electronic structure and its topological phase. By analyzing the lone-pair character of constituent elements and the softening of the phonon mode, we clarify the origin of the buckling. We show that the phonon softening leads the second-order type structural phase transition from a flat to a buckled configuration. The inversion symmetry breaking associated with the structural transition induces the spontaneous polarization in these homogenous materials. Our calculations suggest that external strains or n-type doping are effective methods to control the degree of buckling. We find that the ferroelectric and non-trivial topological phase can coexist in puckered Bi when tensile strains are applied.

Dependence of the third-order coefficients in Landau free energies for bcc --> fcc structural transition on hydrogen concentration in zirconium hydrides

NASA Astrophysics Data System (ADS)

Ashida, Yuh; Yamamoto, Masahiro; Naito, Shizuo; Mabuchi, Mahito; Hashino, Tomoyasu

1997-08-01

Young's modulus E and the modulus of rigidity G of zirconium hydrides ZrHx(0.9⩽x⩽1.65) at 941 and 1001 K have been obtained as a function of hydrogen concentration c by measuring resonance frequencies for bending and torsion vibrations of a polycrystalline wire. As c increases, observed E and G increase in the bcc β phase, slightly increase linearly in the β+δ phase, and then decrease in the fcc δ phase. On the basis of a phenomenological free energy in terms of strain components taking account of space group symmetry, two types of Landau expansion of the free energies for the β phase in terms of the strain components which play an important role in the structural phase transition between the β and the δ phases are examined. The observed E and G are assumed to be the same as the second-order coefficients of the free energy for the Bain distortions, which occur at the structural phase transition. The dependence of the third-order coefficients on c permits the expanded free energies to describe the fact that the β phase is more stable than the δ phase at low c.

Role of composition, bond covalency, and short-range order in the disordering of stannate pyrochlores by swift heavy ion irradiation

NASA Astrophysics Data System (ADS)

Tracy, Cameron L.; Shamblin, Jacob; Park, Sulgiye; Zhang, Fuxiang; Trautmann, Christina; Lang, Maik; Ewing, Rodney C.

2016-08-01

A2S n2O7 (A =Nd ,Sm,Gd,Er,Yb,and Y) materials with the pyrochlore structure were irradiated with 2.2 GeV Au ions to systematically investigate disordering of this system in response to dense electronic excitation. Structural modifications were characterized, over multiple length scales, by transmission electron microscopy, x-ray diffraction, and Raman spectroscopy. Transformations to amorphous and disordered phases were observed, with disordering dominating the structural response of materials with small A -site cation ionic radii. Both the disordered and amorphous phases were found to possess weberite-type local ordering, differing only in that the disordered phase exhibits a long-range, modulated arrangement of weberite-type structural units into an average defect-fluorite structure, while the amorphous phase remains fully aperiodic. Comparison with the behavior of titanate and zirconate pyrochlores showed minimal influence of the high covalency of the Sn-O bond on this phase behavior. An analytical model of damage accumulation was developed to account for simultaneous amorphization and recrystallization of the disordered phase during irradiation.

Liquid-crystal projection image depixelization by spatial phase scrambling

NASA Astrophysics Data System (ADS)

Yang, Xiangyang; Jutamulia, Suganda; Li, Nan

1996-08-01

A technique that removes the pixel structure by scrambling the relative phases among multiple spatial spectra is described. Because of the pixel structure of the liquid-crystal-display (LCD) panel, multiple spectra are generated at the Fourier-spectrum plane (usually at the back focal plane of the imaging lens). A transparent phase mask is placed at the Fourier-spectrum plane such that each spectral order is modulated by one of the subareas of the phase mask, and the phase delay resulting from each pair of subareas is longer than the coherent length of the light source, which is approximately 1 m for the wideband white light sources used in most of LCD s. Such a phase-scrambling technique eliminates the coherence between different spectral orders; therefore, the reconstructed images from the multiple spectra will superimpose incoherently, and the pixel structure will not be observed in the projection image.

Nanoclusters first: a hierarchical phase transformation in a novel Mg alloy

NASA Astrophysics Data System (ADS)

Okuda, Hiroshi; Yamasaki, Michiaki; Kawamura, Yoshihito; Tabuchi, Masao; Kimizuka, Hajime

2015-09-01

The Mg-Y-Zn ternary alloy system contains a series of novel structures known as long-period stacking ordered (LPSO) structures. The formation process and its key concept from a viewpoint of phase transition are not yet clear. The current study reveals that the phase transformation process is not a traditional spinodal decomposition or structural transformation but, rather a novel hierarchical phase transformation. In this transformation, clustering occurs first, and the spatial rearrangement of the clusters induce a secondary phase transformation that eventually lead to two-dimensional ordering of the clusters. The formation process was examined using in situ synchrotron radiation small-angle X-ray scattering (SAXS). Rapid quenching from liquid alloy into thin ribbons yielded strongly supersaturated amorphous samples. The samples were heated at a constant rate of 10 K/min. and the scattering patterns were acquired. The SAXS analysis indicated that small clusters grew to sizes of 0.2 nm after they crystallized. The clusters distributed randomly in space grew and eventually transformed into a microstructure with two well-defined cluster-cluster distances, one for the segregation periodicity of LPSO and the other for the in-plane ordering in segregated layer. This transformation into the LPSO structure concomitantly introduces the periodical stacking fault required for the 18R structures.

Role of nanocrystallinity on the chemical ordering of Co xPt 100-x nanocrystals synthesized by wet chemistry

DOE PAGES

Cordeiro, Marco; Kameche, Farid; Ngo, Anh -Tu; ...

2015-03-17

Co xPt 100–x nanoalloys have been synthesized by two different chemical processes either at high or at low temperature. Their physical properties and the order/disorder phase transition induced by annealing have been investigated depending on the route of synthesis. It is demonstrated that the chemical synthesis at high temperature allows stabilization of the fcc structure of the native nanoalloys while the soft chemical approach yields mainly poly or non crystalline structure. As a result the approach of the order/disorder phase transition is strongly modified as observed by high-resolution transmission electron microscopy (HR-TEM) studies performed during in situ annealing of themore » different nanoalloys. The control of the nanocrystallinity leads to significant decrease in the chemical ordering temperature as the ordered structure is observed at temperatures as low as 420 °C. Furthermore, this in turn preserves the individual nanocrystals and prevents their coalescence usually observed during the annealing necessary for the transition to an ordered phase.« less

X-ray study of mesomorphism of bent-core and chromonic mesogens

NASA Astrophysics Data System (ADS)

Joshi, Leela Pradhan

The discovery of thermotropic biaxial nematic phase in bent-core mesogens, have engendered interest in these systems. Also, it undergoes optical switching about 100 times faster than conventional uniaxial nematic liquid crystal. Azo-substituted bent-core compounds, A131 and A103, were investigated as both offer an opportunity to observe their structures and phase transitions from the uniaxial nematic (Nu) to biaxial nematic (Nb) phase and from Nb to the underlying smectic-C (SmC) phase. Plank-like molecular systems are also expected to form Nb phase. Chromonic liquid crystals formed by aqueous solutions of plank-like dye molecules are interesting for their unique self-assembly and structural evolution. They have applications in optical element, coloring in food and textiles, and etc. Both systems were investigated with synchrotron x-ray scattering, polarizing optical microscopy, and differential scanning calorimetry. Temperature dependence of d-spacing and positional order correlations along the director clearly mark the phase boundaries where Nu-Nb transition was approximately 27° below the clearing point. Positional order correlation length of A131 increased from 1.5 in Nu to 3.3 molecular lengths in Nb phase, before it jumps by a factor of at least 5 in SmC phase. The lack of large discontinuous changes in the structural parameters and the subtle signatures in heat capacity establish the second order nature of Nu-Nb and Nb-SmC phase transitions. The chromonic system investigation results provide quantitative information of structural properties in nematic and columnar mesophases. We studied water solutions of (achiral) sunset yellow dye and (chiral and achiral) dihydrochloride salts of perylenebis-dicarboxydiimide. Positional order correlation lengths measurements, parallel and perpendicular to the aggregate axis, revealed that they increase with concentration and decrease with temperature. Temperature dependence of correlation lengths yielded the scission energy to be 1.8 (+/-0.1) x10-20J and 1.5 (+/-0.08) x10-20J in the nematic and columnar phases. The aggregates' small aspect ratio (2.5) is inconsistent with the Onsager model for the formation of an orientationally ordered phase, which strongly suggests more complicated aggregate-shape than simple cylindrical objects as postulated by Laventovich, et al.

Transformers: the changing phases of low-dimensional vanadium oxide bronzes.

PubMed

Marley, Peter M; Horrocks, Gregory A; Pelcher, Kate E; Banerjee, Sarbajit

2015-03-28

In this feature article, we explore the electronic and structural phase transformations of ternary vanadium oxides with the composition MxV2O5 where M is an intercalated cation. The periodic arrays of intercalated cations ordered along quasi-1D tunnels or layered between 2D sheets of the V2O5 framework induce partial reduction of the framework vanadium atoms giving rise to charge ordering patterns that are specific to the metal M and stoichiometry x. This periodic charge ordering makes these materials remarkably versatile platforms for studying electron correlation and underpins the manifestation of phenomena such as colossal metal-insulator transitions, quantized charge corrals, and superconductivity. We describe current mechanistic understanding of these emergent phenomena with a particular emphasis on the benefits derived from scaling these materials to nanostructured dimensions wherein precise ordering of cations can be obtained and phase relationships can be derived that are entirely inaccessible in the bulk. In particular, structural transformations induced by intercalation are dramatically accelerated due to the shorter diffusion path lengths at nanometer-sized dimensions, which cause a dramatic reduction of kinetic barriers to phase transformations and facilitate interconversion between the different frameworks. We conclude by summarizing numerous technological applications that have become feasible due to recent advances in controlling the structural chemistry and both electronic and structural phase transitions in these versatile frameworks.

Magnetic State of Quasiordered Fe-Al Alloys Doped with Ga and B: Magnetic Phase Separation and Spin Order

NASA Astrophysics Data System (ADS)

Voronina, E. V.; Ivanova, A. G.; Arzhnikov, A. K.; Chumakov, A. I.; Chistyakova, N. I.; Pyataev, A. V.; Korolev, A. V.

2018-04-01

Results of structural, magnetic, and Mössbauer studies of quasi ordered alloys Fe65Al35 - x M x ( M x = Ga, B; x = 0, 5 at %) are presented. The magnetic state of examined structurally-single-phase alloys at low temperatures is interpreted from the viewpoint of magnetic phase separation. An explanation is proposed for the observed behavior of magnetic characteristics of Fe65Al35 and Fe65Al30Ga5 in the framework of the model of two magnetic phases, a ferromagnetic-type one and a spin density wave. The boron-doped alloy Fe65Al30B5 is shown to demonstrate behavior that is typical of materials with the ferromagnetic type of ordering.

Reduced-Order Structure-Preserving Model for Parallel-Connected Three-Phase Grid-Tied Inverters

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

Johnson, Brian B; Purba, Victor; Jafarpour, Saber

Next-generation power networks will contain large numbers of grid-connected inverters satisfying a significant fraction of system load. Since each inverter model has a relatively large number of dynamic states, it is impractical to analyze complex system models where the full dynamics of each inverter are retained. To address this challenge, we derive a reduced-order structure-preserving model for parallel-connected grid-tied three-phase inverters. Here, each inverter in the system is assumed to have a full-bridge topology, LCL filter at the point of common coupling, and the control architecture for each inverter includes a current controller, a power controller, and a phase-locked loopmore » for grid synchronization. We outline a structure-preserving reduced-order inverter model with lumped parameters for the setting where the parallel inverters are each designed such that the filter components and controller gains scale linearly with the power rating. By structure preserving, we mean that the reduced-order three-phase inverter model is also composed of an LCL filter, a power controller, current controller, and PLL. We show that the system of parallel inverters can be modeled exactly as one aggregated inverter unit and this equivalent model has the same number of dynamical states as any individual inverter in the system. Numerical simulations validate the reduced-order model.« less

Equation of State of Structured Matter at Finite Temperature

NASA Astrophysics Data System (ADS)

Maruyama, T.; Yasutake, N.; Tatsumi, T.

We investigate the properties of nuclear matter at the first-order phase transitions such as liquid-gas phase transition and hadron-quark phase transition. As a general feature of the first-order phase transitions of matter consisting of many species of charged particles, there appears a mixed phases with geometrical structures called ``pasta'' due to the balance of the Coulomb repulsion and the surface tension between two phases [G.~D.~Ravenhall, C.~J.~Pethick and J.~R.~Wilson, Phys. Rev. Lett. 50 (1983), 2066. M.~Hashimoto, H.~Seki and M.~Yamada, Prog. Theor. Phys. 71 (1984), 320.] The equation of state (EOS) of mixed phase is different from the one obtained by a bulk application of the Gibbs conditions or by the Maxwell construction due to the effects of the non-uniform structure. We show that the charge screening and strong surface tension make the EOS close to that of the Maxwell construction. The thermal effects are elucidated as well as the above finite-size effects.

Photoinduced phase separation with local structural ordering in organic molecular conductors

NASA Astrophysics Data System (ADS)

Tsuchiya, S.; Nakagawa, K.; Yamada, J.; Taniguchi, H.; Toda, Y.

2017-10-01

In this work, polarized pump-probe spectroscopy was carried out to investigate the effects of a structural ordering of molecules on photoinduced phase separation (PIPS) in the organic conductors κ -(BEDT-TTF ) 2X [X =Cu [N (CN) 2]Br (κ -B r ) and Cu (NCS) 2 (κ -NCS)]. We found that the anisotropic response for the probe polarization appeared at around Tg, where the glasslike structural transition occurs. The anisotropy can be a result of a transient destruction of the local ordering of molecules, indicating a connection between the glasslike transition and PIPS. Moreover, we found that the PIPS response gradually develops with decreasing temperature in κ -Br, whereas it steeply increases in κ -NCS. This qualitative difference suggests that the structural ordering caused by a PIPS is more crucial in κ -NCS than in κ -Br.

Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods

NASA Astrophysics Data System (ADS)

Gunda, N. S. Harsha; Puchala, Brian; Van der Ven, Anton

2018-03-01

The Ti-O system consists of a multitude of stable and metastable oxides that are used in wide ranging applications. In this work we investigate phase stability in the Ti-O binary from first principles. We perform a systematic search for ground state structures as a function of oxygen concentration by considering oxygen-vacancy and/or titanium-vacancy orderings over four parent crystal structures: (i) hcp Ti, (ii) ω -Ti, (iii) rocksalt, and (iv) hcp oxygen containing interstitial titanium. We explore phase stability at finite temperature using cluster expansion Hamiltonians and Monte Carlo simulations. The calculations predict a high oxygen solubility in hcp Ti and the stability of suboxide phases that undergo order-disorder transitions upon heating. Vacancy ordered rocksalt phases are also predicted at low temperature that disorder to form an extended solid solution at high temperatures. Predicted stable and metastable phase diagrams are qualitatively consistent with experimental observations, however, important discrepancies are revealed between first-principles density functional theory predictions of phase stability and the current understanding of phase stability in this system.

Molecular Dynamics Study on Nucleation Behavior and Lamellar Mergence of Polyethylene Globule Crystallization

NASA Astrophysics Data System (ADS)

Yang, Xiaozhen; Wang, Simiao

2012-02-01

The site order parameter (SOP) has been adopted to analyze various order structure formation and distribution during the crystallization of a multi-chain polyethylene globule simulated by molecular dynamics. We found that the nucleation relies on crystallinity fluctuation with increase of amplitude, and the baby nucleus in the fluctuation suddenly appears with different shape and increasing size. In the growth stage, a number of lamellar mergence was observed and their selective behaviors were suggested to be related to the orientation difference between the merging lamellae. We obtained that SOP distribution of all atoms in the system during crystallization appears with two peaks: one for the amorphous phase and the other for the crystalline phase. Mesomorphic structures with medium orders locate between the two peaks as an order promotion pathway. Obtained data show that the medium order structure fluctuates at the growth front and does not always be available; the medium order structure existing at the front is not always good for developing. It is possibly caused by chain entanglement.

The Lγ Phase of Pulmonary Surfactant.

PubMed

Kumar, Kamlesh; Chavarha, Mariya; Loney, Ryan W; Weiss, Thomas M; Rananavare, Shankar B; Hall, Stephen B

2018-06-05

To determine how different components affect the structure of pulmonary surfactant, we measured X-ray scattering by samples derived from calf surfactant. The surfactant phospholipids demonstrated the essential characteristics of the L γ phase: a unit cell with a lattice constant appropriate for two bilayers, and crystalline chains detected by wide-angle X-ray scattering (WAXS). The electron density profile, obtained from scattering by oriented films at different relative humidities (70-97%), showed that the two bilayers, arranged as mirror images, each contain two distinct leaflets with different thicknesses and profiles. The detailed structures suggest one ordered leaflet that would contain crystalline chains and one disordered monolayer likely to contain the anionic compounds, which constitute ∼10% of the surfactant phospholipids. The spacing and temperature dependence detected by WAXS fit with an ordered leaflet composed of dipalmitoyl phosphatidylcholine. Physiological levels of cholesterol had no effect on this structure. Removing the anionic phospholipids prevented formation of the L γ phase. The cationic surfactant proteins inhibited L γ structures, but at levels unlikely related to charge. Because the L γ phase, if arranged properly, could produce a self-assembled ordered interfacial monolayer, the structure could have important functional consequences. Physiological levels of the proteins, however, inhibit formation of the L γ structures at high relative humidities, making their physiological significance uncertain.

High-energy X-ray powder diffraction and atomic-pair distribution-function studies of charged/discharged structures in carbon-hybridized Li2MnSiO4 nanoparticles as a cathode material for lithium-ion batteries

NASA Astrophysics Data System (ADS)

Moriya, Maki; Miyahara, Masahiko; Hokazono, Mana; Sasaki, Hirokazu; Nemoto, Atsushi; Katayama, Shingo; Akimoto, Yuji; Hirano, Shin-ichi; Ren, Yang

2014-10-01

The stable cycling performance with a high discharge capacity of ∼190 mAh g-1 in a carbon-hybridized Li2MnSiO4 nanostructured powder has prompted an experimental investigation of the charged/discharged structures using synchrotron-based and laboratory-based X-rays and atomic-pair distribution-function (PDF) analyses. A novel method of in-situ spray pyrolysis of a precursor solution with glucose as a carbon source enabled the successful synthesis of the carbon-hybridized Li2MnSiO4 nanoparticles. The XRD patters of the discharged (lithiated) samples exhibit a long-range ordered structure characteristic of the (β) Li2MnSiO4 crystalline phase (space group Pmn21) which dissipates in the charged (delithiated) samples. However, upon discharging the long-range ordered structure recovers in each cycle. The disordered structure, according to the PDF analysis, is mainly due to local distortions of the MnO4 tetrahedra which show a mean Mn-O nearest neighbor distance shorter than that of the long-range ordered phase. These results corroborate the notion of the smaller Mn3+/Mn4+ ionic radii in the Li extracted phase versus the larger Mn2+ ionic radius in Li inserted phase. Thus Li extraction/insertion drives the fluctuation between the disordered and the long-range ordered structures.

Structural comparison of nickel electrodes and precursor phases

NASA Technical Reports Server (NTRS)

Cornilsen, Bahne C.; Shan, Xiaoyin; Loyselle, Patricia

1989-01-01

Researchers summarize previous Raman spectroscopic results and discuss important structural differences in the various phases of active mass and active mass precursors. Raman spectra provide unique signatures for these phases, and allow one to distinguish each phase, even when the compound is amorphous to x rays (i.e., does not scatter x rays because of a lack of order and/or small particle size). The structural changes incurred during formation, charge and discharge, cobalt addition, and aging are discussed. The oxidation states and dopant contents are explained in terms of the nonstoichiometric structures.

Optimal community structure for social contagions

NASA Astrophysics Data System (ADS)

Su, Zhen; Wang, Wei; Li, Lixiang; Stanley, H. Eugene; Braunstein, Lidia A.

2018-05-01

Community structure is an important factor in the behavior of real-world networks because it strongly affects the stability and thus the phase transition order of the spreading dynamics. We here propose a reversible social contagion model of community networks that includes the factor of social reinforcement. In our model an individual adopts a social contagion when the number of received units of information exceeds its adoption threshold. We use mean-field approximation to describe our proposed model, and the results agree with numerical simulations. The numerical simulations and theoretical analyses both indicate that there is a first-order phase transition in the spreading dynamics, and that a hysteresis loop emerges in the system when there is a variety of initially adopted seeds. We find an optimal community structure that maximizes spreading dynamics. We also find a rich phase diagram with a triple point that separates the no-diffusion phase from the two diffusion phases.

First-order reversal curve of the magnetostructural phase transition in FeTe

DOE PAGES

Frampton, M. K.; Crocker, J.; Gilbert, D. A.; ...

2017-06-05

We apply the first-order reversal curve (FORC) method, adapted from studies of ferromagnetic materials, to the magnetostructural phase transition of Fe 1+yTe. FORC measurements reveal two features in the hysteretic phase transition, even in samples where traditional temperature measurements display only a single transition. For Fe 1.13Te, the influence of magnetic field suggests that the main feature is primarily structural while a smaller, slightly higher-temperature transition is magnetic in origin. By contrast, Fe 1.03Te has a single transition which shows a uniform response to magnetic field, indicating a stronger coupling of the magnetic and structural phase transitions. We also introducemore » uniaxial stress, which spreads the distribution width without changing the underlying energy barrier of the transformation. Finally, the work shows how FORC can help disentangle the roles of the magnetic and structural phase transitions in FeTe.« less

Key experimental information on intermediate-range atomic structures in amorphous Ge2Sb2Te5 phase change material

NASA Astrophysics Data System (ADS)

Hosokawa, Shinya; Pilgrim, Wolf-Christian; Höhle, Astrid; Szubrin, Daniel; Boudet, Nathalie; Bérar, Jean-François; Maruyama, Kenji

2012-04-01

Laser-induced crystalline-amorphous phase change of Ge-Sb-Te alloys is the key mechanism enabling the fast and stable writing/erasing processes in rewritable optical storage devices, such as digital versatile disk (DVD) or blu-ray disk. Although the structural information in the amorphous phase is essential for clarifying this fast process, as well as long lasting stabilities of both the phases, experimental works were mostly limited to the short-range order by x ray absorption fine structure. Here we show both the short and intermediate-range atomic structures of amorphous DVD material, Ge2Sb2Te5 (GST), investigated by a combination of anomalous x ray scattering and reverse Monte Carlo modeling. From the obtained atomic configurations of amorphous GST, we have found that the Sb atoms and half of the Ge atoms play roles in the fast phase change process of order-disorder transition, while the remaining Ge atoms act for the proper activation energy of barriers between the amorphous and crystalline phases.

Understanding the quadrupolar structures of UPd3

NASA Astrophysics Data System (ADS)

McEwen, K. A.; Walker, H. C.; Le, M. D.; McMorrow, D. F.; Colineau, E.; Wastin, F.; Wilkins, S. B.; Park, J.-G.; Bewley, R. I.; Fort, D.

2007-03-01

UPd3 exhibits four phase transitions below T0=7.8 K, attributed to a succession of antiferroquadrupolar (AFQ) orderings of the 5f2 uranium ions localised on the quasi-cubic sites of the dhcp crystal structure. From earlier polarised neutron diffraction measurements in a magnetic field, we proposed that the order parameter of the phase below T0 is Q and a model for the order parameters of the four phases was subsequently developed. This model has now been tested experimentally with measurements of the azimuthal dependence of the intensities of the quadrupolar reflections in the different phases, by means of X-ray resonant scattering (XRS) studies at ESRF. The results indicate that the order parameter, in zero field, of the phase below T0 is Qzx. Our model provides an explanation for these apparently contradictory results. New measurements of the heat capacity of UPd3 at low temperatures have revealed the entropy changes at each of the four transitions. We find that the entropy changes ( ΔS) at T0 and T+1=6.9 K are minimal, whereas ΔS is large at T-1=6.7 K. From this information together with the new XRS results, we have extended our model to provide an explanation of the AFQ structures of UPd3.

Raft membrane domains: from a liquid-ordered membrane phase to a site of pathogen attack.

PubMed

van der Goot, F G; Harder, T

2001-04-01

While the existence of cholesterol/sphingolipid (raft) membrane domains in the plasma membrane is now supported by strong experimental evidence, the structure of these domains, their size, their dynamics, and their molecular composition remain to be understood. Raft domains are thought to represent a specific physical state of lipid bilayers, the liquid-ordered phase. Recent observations suggest that in the mammalian plasma membrane small raft domains in ordered lipid phases are in a dynamic equilibrium with a less ordered membrane environment. Rafts may be enlarged and/or stabilized by protein-mediated cross-linking of raft-associated components. These changes of plasma membrane structure are perceived by the cells as signals, most likely an important element of immunoreceptor signalling. Pathogens abuse raft domains on the host cell plasma membrane as concentration devices, as signalling platforms and/or entry sites into the cell. Elucidation of these interactions requires a detailed understanding raft structure and dynamics. Copyright 2001 Academic Press.

Observing in space and time the ephemeral nucleation of liquid-to-crystal phase transitions.

PubMed

Yoo, Byung-Kuk; Kwon, Oh-Hoon; Liu, Haihua; Tang, Jau; Zewail, Ahmed H

2015-10-19

The phase transition of crystalline ordering is a general phenomenon, but its evolution in space and time requires microscopic probes for visualization. Here we report direct imaging of the transformation of amorphous titanium dioxide nanofilm, from the liquid state, passing through the nucleation step and finally to the ordered crystal phase. Single-pulse transient diffraction profiles at different times provide the structural transformation and the specific degree of crystallinity (η) in the evolution process. It is found that the temporal behaviour of η exhibits unique 'two-step' dynamics, with a robust 'plateau' that extends over a microsecond; the rate constants vary by two orders of magnitude. Such behaviour reflects the presence of intermediate structure(s) that are the precursor of the ordered crystal state. Theoretically, we extend the well-known Johnson-Mehl-Avrami-Kolmogorov equation, which describes the isothermal process with a stretched-exponential function, but here over the range of times covering the melt-to-crystal transformation.

Why the apparent order of bimolecular recombination in blend organic solar cells can be larger than two: A topological consideration

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

Nenashev, A. V.; Dvurechenskii, A. V.; Novosibirsk State University, 630090 Novosibirsk

2016-07-18

The apparent order δ of non-geminate recombination higher than δ = 2 has been evidenced in numerous experiments on organic bulk heterojunction (BHJ) structures intensively studied for photovoltaic applications. This feature is claimed puzzling, since the rate of the bimolecular recombination in organic BHJ systems is proportional to the product of the concentrations of recombining electrons and holes and therefore the reaction order δ = 2 is expected. In organic BHJ structures, electrons and holes are confined to two different material phases: electrons to the acceptor material (usually a fullerene derivative) while holes to the donor phase (usually a polymer). The non-geminatemore » recombination of charge carriers can therefore happen only at the interfaces between the two phases. Considering a simple geometrical model of the BHJ system, we show that the apparent order of recombination can deviate from δ = 2 due solely to the topological structure of the system.« less

Structure, Hydrodynamics, and Phase Transition of Freely Suspended Liquid Crystals

NASA Technical Reports Server (NTRS)

Clark, Noel A.

2000-01-01

Smectic liquid crystals are phases of rod shaped molecules organized into one dimensionally (1D) periodic arrays of layers, each layer being between one and two molecular lengths thick. In the least ordered smectic phases, the smectics A and C, each layer is a two dimensional (2D) liquid. Additionally there are a variety of more ordered smectic phases having hexatic short range translational order or 2D crystalline quasi long range translational order within the layers. The inherent fluid-layer structure and low vapor pressure of smectic liquid crystals enable the long term stabilization of freely suspended, single component, layered fluid films as thin as 30A, a single molecular layer. The layering forces the films to be an integral number of smectic layers thick, quantizing their thickness in layer units and forcing a film of a particular number of layers to be physically homogeneous with respect to its layer structure over its entire area. Optical reflectivity enables the precise determination of the number of layers. These ultrathin freely suspended liquid crystal films are structures of fundamental interest in condensed matter and fluid physics. They are the thinnest known stable condensed phase fluid structures and have the largest surface-to-volume ratio of any stable fluid preparation, making them ideal for the study of the effects of reduced dimensionality on phase behavior and on fluctuation and interface phenomena. Their low vapor pressure and quantized thickness enable the effective use of microgravity to extend the study of basic capillary phenomena to ultrathin fluid films. Freely suspended films have been a wellspring of new liquid crystal physics. They have been used to provide unique experimental conditions for the study of condensed phase transitions in two dimensions. They are the only system in which the hexatic has been unambiguously identified as a phase of matter, and the only physical system in which fluctuations of a 2D XY system and Kosterlitz Thouless phase transition has been observed and 2D XY quasi long range order verified. Smectic films have enabled the precise determination of smectic layer electron density and positional fluctuation profile and have been used to show that the interlayer interactions in anti-ferroelectric tilted smectics do not extend significantly beyond nearest neighbors. The interactions which are operative in liquid crystals are generally weak in comparison to those in crystalline phases, leading to the facile manipulation of the order in liquid crystals by external agents such as applied fields and surfaces. Effects arising from weak ordering are significantly enhanced in ultrathin free films and filaments wherein the intermolecular coupling is effectively reduced by loss of neighbors. Over the past four years this research, which we now detail, has produced a host of exciting new discoveries and unexpected results, maintaining the position of the study of freely suspended liquid crystal structures as one of most exciting and fruitful areas of complex fluid physics. In addition, several potentially interesting microgravity free film experiments have been identified.

Ordered structure of FeGe2 formed during solid-phase epitaxy

NASA Astrophysics Data System (ADS)

Jenichen, B.; Hanke, M.; Gaucher, S.; Trampert, A.; Herfort, J.; Kirmse, H.; Haas, B.; Willinger, E.; Huang, X.; Erwin, S. C.

2018-05-01

Fe3Si /Ge (Fe ,Si ) /Fe3Si thin-film stacks were grown by a combination of molecular beam epitaxy and solid-phase epitaxy (Ge on Fe3Si ). The stacks were analyzed using electron microscopy, electron diffraction, and synchrotron x-ray diffraction. The Ge(Fe,Si) films crystallize in the well-oriented, layered tetragonal structure FeGe2 with space group P 4 m m . This kind of structure does not exist as a bulk material and is stabilized by the solid-phase epitaxy of Ge on Fe3Si . We interpret this as an ordering phenomenon induced by minimization of the elastic energy of the epitaxial film.

Unusual Domain Structure and Filamentary Superfluidity for 2D Hard-Core Bosons in Insulating Charge-Ordered Phase

NASA Astrophysics Data System (ADS)

Panov, Yu. D.; Moskvin, A. S.; Rybakov, F. N.; Borisov, A. B.

2016-12-01

We made use of a special algorithm for compute unified device architecture for NVIDIA graphics cards, a nonlinear conjugate-gradient method to minimize energy functional, and Monte-Carlo technique to directly observe the forming of the ground state configuration for the 2D hard-core bosons by lowering the temperature and its evolution with deviation away from half-filling. The novel technique allowed us to examine earlier implications and uncover novel features of the phase transitions, in particular, look upon the nucleation of the odd domain structure, emergence of filamentary superfluidity nucleated at the antiphase domain walls of the charge-ordered phase, and nucleation and evolution of different topological structures.

On entropy change measurements around first order phase transitions in caloric materials.

PubMed

Caron, Luana; Ba Doan, Nguyen; Ranno, Laurent

2017-02-22

In this work we discuss the measurement protocols for indirect determination of the isothermal entropy change associated with first order phase transitions in caloric materials. The magneto-structural phase transitions giving rise to giant magnetocaloric effects in Cu-doped MnAs and FeRh are used as case studies to exemplify how badly designed protocols may affect isothermal measurements and lead to incorrect entropy change estimations. Isothermal measurement protocols which allow correct assessment of the entropy change around first order phase transitions in both direct and inverse cases are presented.

Phase coexistence and electric-field control of toroidal order in oxide superlattices.

PubMed

Damodaran, A R; Clarkson, J D; Hong, Z; Liu, H; Yadav, A K; Nelson, C T; Hsu, S-L; McCarter, M R; Park, K-D; Kravtsov, V; Farhan, A; Dong, Y; Cai, Z; Zhou, H; Aguado-Puente, P; García-Fernández, P; Íñiguez, J; Junquera, J; Scholl, A; Raschke, M B; Chen, L-Q; Fong, D D; Ramesh, R; Martin, L W

2017-10-01

Systems that exhibit phase competition, order parameter coexistence, and emergent order parameter topologies constitute a major part of modern condensed-matter physics. Here, by applying a range of characterization techniques, and simulations, we observe that in PbTiO 3 /SrTiO 3 superlattices all of these effects can be found. By exploring superlattice period-, temperature- and field-dependent evolution of these structures, we observe several new features. First, it is possible to engineer phase coexistence mediated by a first-order phase transition between an emergent, low-temperature vortex phase with electric toroidal order and a high-temperature ferroelectric a 1 /a 2 phase. At room temperature, the coexisting vortex and ferroelectric phases form a mesoscale, fibre-textured hierarchical superstructure. The vortex phase possesses an axial polarization, set by the net polarization of the surrounding ferroelectric domains, such that it possesses a multi-order-parameter state and belongs to a class of gyrotropic electrotoroidal compounds. Finally, application of electric fields to this mixed-phase system permits interconversion between the vortex and the ferroelectric phases concomitant with order-of-magnitude changes in piezoelectric and nonlinear optical responses. Our findings suggest new cross-coupled functionalities.

Phase coexistence and electric-field control of toroidal order in oxide superlattices

NASA Astrophysics Data System (ADS)

Damodaran, A. R.; Clarkson, J. D.; Hong, Z.; Liu, H.; Yadav, A. K.; Nelson, C. T.; Hsu, S.-L.; McCarter, M. R.; Park, K.-D.; Kravtsov, V.; Farhan, A.; Dong, Y.; Cai, Z.; Zhou, H.; Aguado-Puente, P.; García-Fernández, P.; Íñiguez, J.; Junquera, J.; Scholl, A.; Raschke, M. B.; Chen, L.-Q.; Fong, D. D.; Ramesh, R.; Martin, L. W.

2017-10-01

Systems that exhibit phase competition, order parameter coexistence, and emergent order parameter topologies constitute a major part of modern condensed-matter physics. Here, by applying a range of characterization techniques, and simulations, we observe that in PbTiO3/SrTiO3 superlattices all of these effects can be found. By exploring superlattice period-, temperature- and field-dependent evolution of these structures, we observe several new features. First, it is possible to engineer phase coexistence mediated by a first-order phase transition between an emergent, low-temperature vortex phase with electric toroidal order and a high-temperature ferroelectric a1/a2 phase. At room temperature, the coexisting vortex and ferroelectric phases form a mesoscale, fibre-textured hierarchical superstructure. The vortex phase possesses an axial polarization, set by the net polarization of the surrounding ferroelectric domains, such that it possesses a multi-order-parameter state and belongs to a class of gyrotropic electrotoroidal compounds. Finally, application of electric fields to this mixed-phase system permits interconversion between the vortex and the ferroelectric phases concomitant with order-of-magnitude changes in piezoelectric and nonlinear optical responses. Our findings suggest new cross-coupled functionalities.

Phase coexistence and electric-field control of toroidal order in oxide superlattices

DOE PAGES

Damodaran, A. R.; Clarkson, J. D.; Hong, Z.; ...

2017-08-07

Systems that exhibit phase competition, order parameter coexistence, and emergent order parameter topologies constitute a major part of modern condensed-matter physics. Here, by applying a range of characterization techniques, and simulations, we observe that in PbTiO 3/SrTiO 3 superlattices all of these effects can be found. By exploring superlattice period-, temperature- and field-dependent evolution of these structures, we observe several new features. First, it is possible to engineer phase coexistence mediated by a first-order phase transition between an emergent, low-temperature vortex phase with electric toroidal order and a high-temperature ferroelectric a 1/a 2 phase. At room temperature, the coexisting vortexmore » and ferroelectric phases form a mesoscale, fibre-textured hierarchical superstructure. The vortex phase possesses an axial polarization, set by the net polarization of the surrounding ferroelectric domains, such that it possesses a multi-order-parameter state and belongs to a class of gyrotropic electrotoroidal compounds. Finally, application of electric fields to this mixed-phase system permits interconversion between the vortex and the ferroelectric phases concomitant with order-of-magnitude changes in piezoelectric and nonlinear optical responses. Here, our findings suggest new cross-coupled functionalities.« less

Spin order in FeV2O4 determined by single crystal Mössbauer spectroscopy in applied magnetic field

NASA Astrophysics Data System (ADS)

Nakamura, Shin; Kobayashi, Yasuhiro; Kitao, Shinji; Seto, Makoto

2018-05-01

In order to clarify the spin order of FeV2O4, 57Fe Mössbauer spectroscopy has been conducted by using a single crystal specimen. A measurement in applied magnetic field has been also conducted. By applying a slight compression in the sample plane, almost single domain state was achieved in the low temperature phases. The spectra consist of Fe2+ spectra ( 85%) and Fe2.5+ spectra ( 15%), corresponding to the A- and B-site Fe ions, respectively. The B-site spectrum well represents the local structure and the magnetic structure of V3+ ion on the B-site. Notable changes in the Mössbauer parameters are recognized at 140, 110, and 65 K, where the successive phase transitions take place. The feature well represents the orbital and spin order. In the orthorhombic phase below 110 K, Fe2+ and V3+ spins form a collinear ferrimagnetic order along the a-axis. Below 65 K in the low temperature tetragonal phase, however, both spins incline from the c-axis to form a canted ferrimagnetic structure. The canting angles are about 17° and 52° at 4.2 K for Fe2+ and V3+ spins, respectively.

Structural transition and enhanced phase transition properties of Se doped Ge2Sb2Te5 alloys

NASA Astrophysics Data System (ADS)

Vinod, E. M.; Ramesh, K.; Sangunni, K. S.

2015-01-01

Amorphous Ge2Sb2Te5 (GST) alloy, upon heating crystallize to a metastable NaCl structure around 150°C and then to a stable hexagonal structure at high temperatures (>=250°C). It has been generally understood that the phase change takes place between amorphous and the metastable NaCl structure and not between the amorphous and the stable hexagonal phase. In the present work, it is observed that the thermally evaporated (GST)1-xSex thin films (0 <= x <= 0.50) crystallize directly to the stable hexagonal structure for x >= 0.10, when annealed at temperatures >= 150°C. The intermediate NaCl structure has been observed only for x < 0.10. Chemically ordered network of GST is largely modified for x >= 0.10. Resistance, thermal stability and threshold voltage of the films are found to increase with the increase of Se. The contrast in electrical resistivity between the amorphous and crystalline phases is about 6 orders of magnitude. The increase in Se shifts the absorption edge to lower wavelength and the band gap widens from 0.63 to 1.05 eV. Higher resistance ratio, higher crystallization temperature, direct transition to the stable phase indicate that (GST)1-xSex films are better candidates for phase change memory applications.

The low-temperature structural behavior of sodium 1-carba-closo-decaborate: NaCB{sub 9}H{sub 10}

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

Wu, Hui, E-mail: hui.wu@nist.gov; Tang, Wan Si; Department of Materials Science and Engineering, University of Maryland, College Park, MD 20742-2115

2016-11-15

Two ordered phases of the novel solid superionic conductor sodium 1-carba-closo-decaborate (NaCB{sub 9}H{sub 10}) were identified via synchrotron x-ray powder diffraction in combination with first-principles calculations and neutron vibrational spectroscopy. A monoclinic packing of the large ellipsoidal CB{sub 9}H{sub 10}{sup −} anions prevails at the lowest temperatures, but a first-order transformation to a slightly modified orthorhombic packing is largely complete by 240 K. The CB{sub 9}H{sub 10}{sup −} anion orientational alignments and Na{sup +} cation interstitial sitings in both phases are arranged so as to minimize the cation proximities to the uniquely more positive C-bonded H atoms of the anions.more » These results provide valuable structural information pertinent to understanding the relatively low-temperature, entropy-driven, order-disorder phase transition for this compound. - Graphical abstract: Ordered monoclinic and orthorhombic NaCB{sub 9}H{sub 10} phases were determined by XRD and DFT computations and corroborated by neutron vibrational spectroscopy. - Highlights: • Two T-dependent ordered structures of Na(1-CB{sub 9}H{sub 10}) were determined by XRD. • The lower-T monoclinic to higher-T orthorhombic transition occurs from 210 to 240 K. • The main structural differences involve changes in the canting of the CB{sub 9}H{sub 10}{sup −} anions. • DFT and neutron vibrational spectroscopy corroborate the lower-T monoclinic structure. • The results are important for understanding the nature of this superionic conductor.« less

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

Kaluarachchi, Udhara S.; Bud’ko, Sergey L.; Canfield, Paul C.

Experimental and theoretical investigations on itinerant ferromagnetic systems under pressure have shown that ferromagnetic quantum criticality is avoided either by a change of the transition order, becoming of the first order at a tricritical point, or by the appearance of modulated magnetic phases. In the first case, the application of a magnetic field reveals a wing-structure phase diagram as seen in itinerant ferromagnets such as ZrZn 2 and UGe 2. Secondly, no tricritical wings have been observed so far. Here, we report on the discovery of wing-structure as well as the appearance of modulated magnetic phases in the temperature-pressure-magnetic fieldmore » phase diagram of LaCrGe 3. Our investigation of LaCrGe 3 reveals a double-wing structure indicating strong similarities with ZrZn 2 and UGe 2. Unlike these simpler systems, LaCrGe 3 also shows modulated magnetic phases similar to CeRuPO. Our finding provides an example of an additional possibility for the phase diagram of metallic quantum ferromagnets.« less

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.

Study of a structural phase transition by two dimensional Fourier transform NMR method

NASA Astrophysics Data System (ADS)

Trokiner, A.; Man, P. P.; Théveneau, H.; Papon, P.

1985-09-01

The fluoroperovskite RbCaF 3 undergoes a structural phase transition at 195.5 K, from a cubic phase where the 87Rb nuclei have no quadrupolar interaction ( ωQ= 0) to a tetragonal phase where ω Q ≠ O. The transition is weakly first-order. A two-dimensional FT NMR experiment has been performed on 87Rb ( I = {3}/{2}) in a single crystal in both phases and in the vicinity of the phase transition. Our results show the coexistence of the two phases at the phase transition.

Electronic structure of BaNi2As2

NASA Astrophysics Data System (ADS)

Zhou, Bo; Xu, Min; Zhang, Yan; Xu, Gang; He, Cheng; Yang, L. X.; Chen, Fei; Xie, B. P.; Cui, Xiao-Yu; Arita, Masashi; Shimada, Kenya; Namatame, Hirofumi; Taniguchi, Masaki; Dai, X.; Feng, D. L.

2011-01-01

BaNi2As2, with a first-order phase transition around 131 K, is studied by the angle-resolved photoemission spectroscopy. The measured electronic structure is compared to the local-density approximation calculations, revealing similar large electronlike bands around M¯ and differences along Γ¯-X¯. We further show that the electronic structure of BaNi2As2 is distinct from that of the sibling iron pnictides. Particularly, there is no signature of band folding, indicating no collinear spin-density-wave-related magnetic ordering. Moreover, across the strong first-order phase transition, the band shift exhibits a hysteresis, which is directly related to the significant lattice distortion in BaNi2As2.

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.

The formation and structure of Fe-Mn-Ni-Si solute clusters and G-phase precipitates in steels

NASA Astrophysics Data System (ADS)

King, D. J. M.; Burr, P. A.; Middleburgh, S. C.; Whiting, T. M.; Burke, M. G.; Wenman, M. R.

2018-07-01

Solute clustering and G-phase precipitation cause hardening phenomena observed in some low alloy and stainless steels, respectively. Density functional theory was used to investigate the energetic driving force for the formation of these precipitates, capturing temperature effects through analysis of the system's configurational and magnetic entropies. It is shown that enrichment of Mn, Ni and Si is thermodynamically favourable compared to the dilute ferrite matrix of a typical A508 low alloy steel. We predict the ordered G-phase to form preferentially rather than a structure with B2-type ordering when the Fe content of the system falls below 10-18 at. %. The B2 → G-phase transformation is predicted to occur spontaneously when vacancies are introduced into the B2 structure in the absence of Fe.

Reduced-Order Structure-Preserving Model for Parallel-Connected Three-Phase Grid-Tied Inverters: Preprint

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

Johnson, Brian B; Purba, Victor; Jafarpour, Saber

Given that next-generation infrastructures will contain large numbers of grid-connected inverters and these interfaces will be satisfying a growing fraction of system load, it is imperative to analyze the impacts of power electronics on such systems. However, since each inverter model has a relatively large number of dynamic states, it would be impractical to execute complex system models where the full dynamics of each inverter are retained. To address this challenge, we derive a reduced-order structure-preserving model for parallel-connected grid-tied three-phase inverters. Here, each inverter in the system is assumed to have a full-bridge topology, LCL filter at the pointmore » of common coupling, and the control architecture for each inverter includes a current controller, a power controller, and a phase-locked loop for grid synchronization. We outline a structure-preserving reduced-order inverter model for the setting where the parallel inverters are each designed such that the filter components and controller gains scale linearly with the power rating. By structure preserving, we mean that the reduced-order three-phase inverter model is also composed of an LCL filter, a power controller, current controller, and PLL. That is, we show that the system of parallel inverters can be modeled exactly as one aggregated inverter unit and this equivalent model has the same number of dynamical states as an individual inverter in the paralleled system. Numerical simulations validate the reduced-order models.« less

Phase relations in KxFe2-ySe2 and the structure of superconducting KxFe2Se2 via high-resolution synchrotron diffraction

NASA Astrophysics Data System (ADS)

Shoemaker, Daniel P.; Chung, Duck Young; Claus, Helmut; Francisco, Melanie C.; Avci, Sevda; Llobet, Anna; Kanatzidis, Mercouri G.

2012-11-01

Superconductivity in iron selenides has experienced a rapid growth, but not without major inconsistencies in the reported properties. For alkali-intercalated iron selenides, even the structure of the superconducting phase is a subject of debate, in part because the onset of superconductivity is affected much more delicately by stoichiometry and preparation than in cuprate or pnictide superconductors. If high-quality, pure, superconducting intercalated iron selenides are ever to be made, the intertwined physics and chemistry must be explained by systematic studies of how these materials form and by and identifying the many coexisting phases. To that end, we prepared pure K2Fe4Se5 powder and superconductors in the KxFe2-ySe2 system, and examined differences in their structures by high-resolution synchrotron and single-crystal x-ray diffraction. We found four distinct phases: semiconducting K2Fe4Se5, a metallic superconducting phase KxFe2Se2 with x ranging from 0.38 to 0.58, the phase KFe1.6Se2 with full K occupancy and no Fe vacancy ordering, and a oxidized phase K0.51(5)Fe0.70(2)Se that forms the PbClF structure upon exposure to moisture. We find that the vacancy-ordered phase K2Fe4Se5 does not become superconducting by doping, but the distinct iron-rich minority phase KxFe2Se2 precipitates from single crystals upon cooling from above the vacancy ordering temperature. This coexistence of separate metallic and semiconducting phases explains a broad maximum in resistivity around 100 K. Further studies to understand the solubility of excess Fe in the KxFe2-ySe2 structure will shed light on the maximum fraction of superconducting KxFe2Se2 that can be obtained by solid state synthesis.

Stepwise positional-orientational order and the multicritical-multistructural global phase diagram of the s=3/2 Ising model from renormalization-group theory.

PubMed

Yunus, Çağın; Renklioğlu, Başak; Keskin, Mustafa; Berker, A Nihat

2016-06-01

The spin-3/2 Ising model, with nearest-neighbor interactions only, is the prototypical system with two different ordering species, with concentrations regulated by a chemical potential. Its global phase diagram, obtained in d=3 by renormalization-group theory in the Migdal-Kadanoff approximation or equivalently as an exact solution of a d=3 hierarchical lattice, with flows subtended by 40 different fixed points, presents a very rich structure containing eight different ordered and disordered phases, with more than 14 different types of phase diagrams in temperature and chemical potential. It exhibits phases with orientational and/or positional order. It also exhibits quintuple phase transition reentrances. Universality of critical exponents is conserved across different renormalization-group flow basins via redundant fixed points. One of the phase diagrams contains a plastic crystal sequence, with positional and orientational ordering encountered consecutively as temperature is lowered. The global phase diagram also contains double critical points, first-order and critical lines between two ordered phases, critical end points, usual and unusual (inverted) bicritical points, tricritical points, multiple tetracritical points, and zero-temperature criticality and bicriticality. The four-state Potts permutation-symmetric subspace is contained in this model.

Real-Time Observation of Order-Disorder Transformation of Organic Cations Induced Phase Transition and Anomalous Photoluminescence in Hybrid Perovskites.

PubMed

Yang, Bin; Ming, Wenmei; Du, Mao-Hua; Keum, Jong K; Puretzky, Alexander A; Rouleau, Christopher M; Huang, Jinsong; Geohegan, David B; Wang, Xiaoping; Xiao, Kai

2018-05-01

A fundamental understanding of the interplay between the microscopic structure and macroscopic optoelectronic properties of organic-inorganic hybrid perovskite materials is essential to design new materials and improve device performance. However, how exactly the organic cations affect the structural phase transition and optoelectronic properties of the materials is not well understood. Here, real-time, in situ temperature-dependent neutron/X-ray diffraction and photoluminescence (PL) measurements reveal a transformation of the organic cation CH 3 NH 3 + from order to disorder with increasing temperature in CH 3 NH 3 PbBr 3 perovskites. The molecular-level order-to-disorder transformation of CH 3 NH 3 + not only leads to an anomalous increase in PL intensity, but also results in a multidomain to single-domain structural transition. This discovery establishes the important role that organic cation ordering has in dictating structural order and anomalous optoelectronic phenomenon in hybrid perovskites. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The role of community structure on the nature of explosive synchronization.

PubMed

Lotfi, Nastaran; Rodrigues, Francisco A; Darooneh, Amir Hossein

2018-03-01

In this paper, we analyze explosive synchronization in networks with a community structure. The results of our study indicate that the mesoscopic structure of the networks could affect the synchronization of coupled oscillators. With the variation of three parameters, the degree probability distribution exponent, the community size probability distribution exponent, and the mixing parameter, we could have a fast or slow phase transition. Besides, in some cases, we could have communities which are synchronized inside but not with other communities and vice versa. We also show that there is a limit in these mesoscopic structures which suppresses the transition from the second-order phase transition and results in explosive synchronization. This could be considered as a tuning parameter changing the transition of the system from the second order to the first order.

Synthesis, crystal structure and electronic structure of the binary phase Rh2Cd5

NASA Astrophysics Data System (ADS)

Koley, Biplab; Chatterjee, S.; Jana, Partha P.

2017-02-01

A new phase in the Rh-Cd binary system - Rh2Cd5 has been identified and characterized by single crystal X-ray diffraction and Energy dispersive X-ray analysis. The stoichiometric compound Rh2Cd5 crystallizes with a unit cell containing 14 atoms, in the orthorhombic space group Pbam (55). The crystal structure of Rh2Cd5 can be described as a defect form of the In3Pd5 structure with ordered vacancies, formed of two 2D atomic layers with the stacking sequence: ABAB. The A type layers consist of (3.6.3.6)-Kagomé nets of Cd atoms while the B type layers consist of (35) (37)- nets of both Cd and Rh atoms. The stability of this line phase is investigated by first principle electronic structure calculations on the model of ordered Rh2Cd5.

Ferromagnetic quantum criticality: New aspects from the phase diagram of LaCrGe3

NASA Astrophysics Data System (ADS)

Taufour, Valentin; Kaluarachchi, Udhara S.; Bud'ko, Sergey L.; Canfield, Paul C.

2018-05-01

Recent theoretical and experimental studies have shown that ferromagnetic quantum criticality is always avoided in clean systems. Two possibilities have been identified. In the first scenario, the ferromagnetic transition becomes of the first order at a tricritical point before being suppressed. A wing structure phase diagram is observed indicating the possibility of a new type of quantum critical point under magnetic field. In a second scenario, a transition to a modulated magnetic phase occurs. Our recent studies on the compound LaCrGe3 illustrate a third scenario where not only a new magnetic phase occurs, but also a change of order of the transition at a tricritical point leading to a wing-structure phase diagram. Careful experimental study of the phase diagram near the tricritical point also illustrates new rules near this type of point.

Determination of wavefront structure for a Hartmann wavefront sensor using a phase-retrieval method.

PubMed

Polo, A; Kutchoukov, V; Bociort, F; Pereira, S F; Urbach, H P

2012-03-26

We apply a phase retrieval algorithm to the intensity pattern of a Hartmann wavefront sensor to measure with enhanced accuracy the phase structure of a Hartmann hole array. It is shown that the rms wavefront error achieved by phase reconstruction is one order of magnitude smaller than the one obtained from a typical centroid algorithm. Experimental results are consistent with a phase measurement performed independently using a Shack-Hartmann wavefront sensor.

Tricritical wings and modulated magnetic phases in LaCrGe 3 under pressure

DOE PAGES

Kaluarachchi, Udhara S.; Bud’ko, Sergey L.; Canfield, Paul C.; ...

2017-09-15

Experimental and theoretical investigations on itinerant ferromagnetic systems under pressure have shown that ferromagnetic quantum criticality is avoided either by a change of the transition order, becoming of the first order at a tricritical point, or by the appearance of modulated magnetic phases. In the first case, the application of a magnetic field reveals a wing-structure phase diagram as seen in itinerant ferromagnets such as ZrZn 2 and UGe 2. Secondly, no tricritical wings have been observed so far. Here, we report on the discovery of wing-structure as well as the appearance of modulated magnetic phases in the temperature-pressure-magnetic fieldmore » phase diagram of LaCrGe 3. Our investigation of LaCrGe 3 reveals a double-wing structure indicating strong similarities with ZrZn 2 and UGe 2. Unlike these simpler systems, LaCrGe 3 also shows modulated magnetic phases similar to CeRuPO. Our finding provides an example of an additional possibility for the phase diagram of metallic quantum ferromagnets.« less

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

Armstrong, Clare L; Haeussler, Wolfgang; Seydel, Tilo

Lipid dynamics in the cholesterol-rich (40 mol%) liquid-ordered (lo) phase of dimyristoylphosphatidylcholine membranes were studied using neutron spin-echo and neutron backscattering. Recent theoretical and experimental evidence supports the notion of the liquid-ordered phase in phospholipid membranes as a locally structured liquid, with small ordered domains of a highly dynamic nature in equilibrium with a disordered matrix [S. Meinhardt, R. L. C. Vink and F. Schmid, Proc. Natl. Acad. Sci. U. S. A., 2013, 110(12), 4476 4481, C. L. Armstrong et al., PLoS One, 2013, 8(6), e66162]. This local structure was found to have a pronounced impact on the membranes' dynamicalmore » properties. We found that the long-wavelength dynamics in the liquid-ordered phase, associated with the elastic properties of the membranes, were faster by two orders of magnitude as compared to the liquid disordered phase. At the same time, collective nanoscale diffusion was significantly slower. The presence of a soft-mode (a slowing down) in the longwavelength dispersion relationship suggests an upper size limit for the ordered lipid domain of ~220 A. Moreover, from the relaxation rate of the collective lipid diffusion of lipid lipid distances, the lifetime of these domains was estimated to be about 100 nanoseconds.« less

Charge order-superfluidity transition in a two-dimensional system of hard-core bosons and emerging domain structures

NASA Astrophysics Data System (ADS)

Moskvin, A. S.; Panov, Yu. D.; Rybakov, F. N.; Borisov, A. B.

2017-11-01

We have used high-performance parallel computations by NVIDIA graphics cards applying the method of nonlinear conjugate gradients and Monte Carlo method to observe directly the developing ground state configuration of a two-dimensional hard-core boson system with decrease in temperature, and its evolution with deviation from a half-filling. This has allowed us to explore unconventional features of a charge order—superfluidity phase transition, specifically, formation of an irregular domain structure, emergence of a filamentary superfluid structure that condenses within of the charge-ordered phase domain antiphase boundaries, and formation and evolution of various topological structures.

Prediction and synthesis of a family of atomic laminate phases with Kagomé-like and in-plane chemical ordering

PubMed Central

Dahlqvist, Martin; Lu, Jun; Meshkian, Rahele; Tao, Quanzheng; Hultman, Lars; Rosen, Johanna

2017-01-01

The enigma of MAX phases and their hybrids prevails. We probe transition metal (M) alloying in MAX phases for metal size, electronegativity, and electron configuration, and discover ordering in these MAX hybrids, namely, (V2/3Zr1/3)2AlC and (Mo2/3Y1/3)2AlC. Predictive theory and verifying materials synthesis, including a judicious choice of alloying M from groups III to VI and periods 4 and 5, indicate a potentially large family of thermodynamically stable phases, with Kagomé-like and in-plane chemical ordering, and with incorporation of elements previously not known for MAX phases, including the common Y. We propose the structure to be monoclinic C2/c. As an extension of the work, we suggest a matching set of novel MXenes, from selective etching of the A-element. The demonstrated structural design on simultaneous two-dimensional (2D) and 3D atomic levels expands the property tuning potential of functional materials. PMID:28776034

Investigation of a Structural Phase Transition and Magnetic Structure of Na 2BaFe(VO 4) 2: A Triangular Magnetic Lattice with a Ferromagnetic Ground State

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

Sanjeewa, Liurukara D.; Garlea, Vasile O.; McGuire, Michael A.

The structural and magnetic properties of a glaserite-type Na 2BaFe(VO 4) 2 compound, featuring a triangular magnetic lattice of Fe 2+ (S = 2), are reported. Temperature dependent X-ray single crystal studies indicate that at room temperature the system adopts a trigonal Pmore » $$\\bar{3}$$ m1 structure and undergoes a structural phase transition to a C2/c monoclinic phase slightly below room temperature (T s = 288 K). This structural transition involves a tilting of Fe–O–V bond angles and strongly influences the magnetic correlation within the Fe triangular lattice. The magnetic susceptibility measurements reveal a ferromagnetic transition near 7 K. Single crystal neutron diffraction confirms the structural distortion and the ferromagnetic spin ordering in Na 2BaFe(VO 4) 2. The magnetic structure of the ordered state is modeled in the magnetic space group C2'/c' that implies a ferromagnetic order of the a and c moment components and antiferromagnetic arrangement for the b components. Altogether, the Fe magnetic moments form ferromagnetic layers that are stacked along the c-axis, where the spins point along one of the (111) facets of the FeO 6 octahedron.« less

Investigation of a Structural Phase Transition and Magnetic Structure of Na 2BaFe(VO 4) 2: A Triangular Magnetic Lattice with a Ferromagnetic Ground State

DOE PAGES

Sanjeewa, Liurukara D.; Garlea, Vasile O.; McGuire, Michael A.; ...

2017-12-07

The structural and magnetic properties of a glaserite-type Na 2BaFe(VO 4) 2 compound, featuring a triangular magnetic lattice of Fe 2+ (S = 2), are reported. Temperature dependent X-ray single crystal studies indicate that at room temperature the system adopts a trigonal Pmore » $$\\bar{3}$$ m1 structure and undergoes a structural phase transition to a C2/c monoclinic phase slightly below room temperature (T s = 288 K). This structural transition involves a tilting of Fe–O–V bond angles and strongly influences the magnetic correlation within the Fe triangular lattice. The magnetic susceptibility measurements reveal a ferromagnetic transition near 7 K. Single crystal neutron diffraction confirms the structural distortion and the ferromagnetic spin ordering in Na 2BaFe(VO 4) 2. The magnetic structure of the ordered state is modeled in the magnetic space group C2'/c' that implies a ferromagnetic order of the a and c moment components and antiferromagnetic arrangement for the b components. Altogether, the Fe magnetic moments form ferromagnetic layers that are stacked along the c-axis, where the spins point along one of the (111) facets of the FeO 6 octahedron.« less

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

Li, X.J., E-mail: lixj@alum.imr.ac.cn

During the deposition of diamond films on Ti alloy substrates, titanium carbide is a common precipitated phase, preferentially formed at the interfacial region. However, in this case, the precipitation of an ordered structure of titanium carbide has not been reported. In our work, a long periodic ordered structure of TiC has been observed at the deposited diamond film/Ti alloy interface by high resolution transmission electron microscopy (HRTEM). The long periodic ordered structure is identified as 6H-type. The formation mechanism is revealed by comparative studies on the different structures of TiC precipitated under different diamond deposition conditions in terms of depositionmore » time, atmosphere and temperature. A large number of carbon vacancies in the interfacial precipitated TiC phase are verified through electron energy loss spectroscopy (EELS) quantification analysis. However, an ordered arrangement of these carbon vacancies occurs only when the interfacial stress is large enough to induce the precipitation of 6H-type TiC. The supplementary analysis by X-ray diffraction (XRD) further confirms that additional diffraction peaks presented in the XRD patterns are corresponding to the precipitation of 6H-type TiC. - Highlights: •Different structures of TiC are observed during deposited diamond on Ti alloy. •One is common NaCl structure, the other is periodic structure. •The periodic structure is identified as 6H-type by HRTEM. •Carbon vacancies are verified to always exist in the TiC phase. •The precipitation of 6H-type TiC is mainly affected by interfacial stress.« less

Thermal conductivity of solid monohydroxyl alcohols in polyamorphous states

NASA Astrophysics Data System (ADS)

Krivchikov, A. I.; Korolyuk, O. A.; Sharapova, I. V.

2012-01-01

New measurements of the thermal conductivity of solid ethyl alcohol C2H5OH in the interval from 2 K to the melting temperature are presented. An annealing effect in the thermal conductivity of the orientationally ordered phase of the alcohol has been observed over a wide range of temperatures. This phase was obtained as a result of an irreversible first-order phase transition from an orientationally disordered crystal with a cubic structure at T = 109 K. The thermal conductivity was observed to increase as the monoclinic lattice changed from a less stable phase to a more stable one. The growth may be due to the improved quality of the completely ordered crystal. A comparative analysis of the temperature dependences of the thermal conductivity κ(T) is made for the solid monohydroxyl alcohols CH3OH, C2H5OH, С2D5OD, C3H7OH, and C4H9OH in their disordered orientational and structural states. At low temperatures the thermal conductivity of the series of monohydroxyl structural glasses of the alcohols increases linearly with the mass of the alcohol molecule.

Polarized neutron scattering study of the multiple order parameter system NdB4

NASA Astrophysics Data System (ADS)

Metoki, N.; Yamauchi, H.; Matsuda, M.; Fernandez-Baca, J. A.; Watanuki, R.; Hagihala, M.

2018-05-01

Neutron polarization analysis has been carried out in order to clarify the magnetic structures of multiple order parameter f -electron system NdB4. We confirmed the noncollinear "all-in all-out" structure (Γ4) of the in-plane moment, which is in good agreement with our previous neutron powder diffraction study. We found that the magnetic moment along the c -axis mc showed diagonally antiferromagnetic structure (Γ10), inconsistent with previously reported "vortex" structure (Γ2). The microscopic mixture of these two structures with q⃗0=(0 ,0 ,0 ) appears in phase II and remains stable in phases III and IV, where an incommensurate modulation coexists. The unusual magnetic ordering is phenomenologically understood via Landau theory with the primary order parameter Γ4 coupled with higher-order secondary order parameter Γ10. The magnetic moments were estimated to be 1.8 ±0.2 and 0.2 ±0.05 μB at T =7.5 K for Γ4 and Γ10, respectively. We also found a long-period incommensurate modulation of the q⃗1=(0 ,0 ,1 /2 ) antiferromagnetic structure of mc with the propagation q⃗s 1=(0.14 ,0.14 ,0.1 ) and q⃗s 2=(0.2 ,0 ,0.1 ) in phase III and IV, respectively. The amplitude of sinusoidal modulation was about mc=1.0 ±0.2 μB at T =1.5 K. The local (0 ,0 ,1 /2 ) structure consists of in-plane ferromagnetic and out-of-plane antiferromagnetic coupling of mc, opposite to the coexisting Γ10. The mc of Γ10 is significantly enhanced up to 0.6 μB at T =1.5 K, which is accompanied by the incommensurate modulations. The Landau phenomenological approach indicates that the higher-order magnetic and/or multipole interactions based on the pseudoquartet f -electron state play important roles.

Origins of the structural phase transitions in MoTe2 and WTe2

NASA Astrophysics Data System (ADS)

Kim, Hyun-Jung; Kang, Seoung-Hun; Hamada, Ikutaro; Son, Young-Woo

2017-05-01

Layered transition metal dichalcogenides MoTe2 and WTe2 share almost similar lattice constants as well as topological electronic properties except their structural phase transitions. While the former shows a first-order phase transition between monoclinic and orthorhombic structures, the latter does not. Using a recently proposed van der Waals density functional method, we investigate structural stability of the two materials and uncover that the disparate phase transitions originate from delicate differences between their interlayer bonding states near the Fermi energy. By exploiting the relation between the structural phase transitions and the low energy electronic properties, we show that a charge doping can control the transition substantially, thereby suggesting a way to stabilize or to eliminate their topological electronic energy bands.

Monitoring a Silent Phase Transition in CH 3NH 3PbI 3 Solar Cells via Operando X-ray Diffraction

DOE PAGES

Schelhas, Laura T.; Christians, Jeffrey A.; Berry, Joseph J.; ...

2016-10-13

The relatively modest temperature of the tetragonal-to-cubic phase transition in CH 3NH 3PbI 3 perovskite is likely to occur during real world operation of CH 3NH 3PbI 3 solar cells. In this work, we simultaneously monitor the structural phase transition of the active layer along with solar cell performance as a function of the device operating temperature. The tetragonal to cubic phase transition is observed in the working device to occur reversibly at temperatures between 60.5 and 65.4 degrees C. In these operando measurements, no discontinuity in the device performance is observed, indicating electronic behavior that is insensitive to themore » structural phase transition. Here, this decoupling of device performance from the change in long-range order across the phase transition suggests that the optoelectronic properties are primarily determined by the local structure in CH 3NH 3PbI 3. That is, while the average crystal structure as probed by X-ray diffraction shows a transition from tetragonal to cubic, the local structure generally remains well characterized by uncorrelated, dynamic octahedral rotations that order at elevated temperatures but are unchanged locally.« less

Monitoring a Silent Phase Transition in CH 3NH 3PbI 3 Solar Cells via Operando X-ray Diffraction

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

Schelhas, Laura T.; Christians, Jeffrey A.; Berry, Joseph J.

The relatively modest temperature of the tetragonal-to-cubic phase transition in CH 3NH 3PbI 3 perovskite is likely to occur during real world operation of CH 3NH 3PbI 3 solar cells. In this work, we simultaneously monitor the structural phase transition of the active layer along with solar cell performance as a function of the device operating temperature. The tetragonal to cubic phase transition is observed in the working device to occur reversibly at temperatures between 60.5 and 65.4 degrees C. In these operando measurements, no discontinuity in the device performance is observed, indicating electronic behavior that is insensitive to themore » structural phase transition. Here, this decoupling of device performance from the change in long-range order across the phase transition suggests that the optoelectronic properties are primarily determined by the local structure in CH 3NH 3PbI 3. That is, while the average crystal structure as probed by X-ray diffraction shows a transition from tetragonal to cubic, the local structure generally remains well characterized by uncorrelated, dynamic octahedral rotations that order at elevated temperatures but are unchanged locally.« less

Diffusion paths formation for Cu + ions in superionic Cu 6PS 5I single crystals studied in terms of structural phase transition

NASA Astrophysics Data System (ADS)

Gągor, A.; Pietraszko, A.; Kaynts, D.

2005-11-01

In order to understand the structural transformations leading to high ionic conductivity of Cu + ions in Cu 6PS 5I argyrodite compound, the detailed structure analysis based on single-crystal X-ray diffraction has been performed. Below the phase transition at T=(144-169) K Cu 6PS 5I belongs to monoclinic, ferroelastic phase (space group Cc) with ordered copper sublattice. Above Tc delocalization of copper ions begins and crystal changes the symmetry to cubic superstructure with space group F-43 c ( a'=19.528 Å, z=32). Finally, above T1=274 K increasing disordering of the Cu + ions heightens the symmetry to F-43 m ( a=9.794 Å, z=4). In this work, the final structural model of two cubic phases is presented including the detailed temperature evolution of positions and site occupation factors of copper ions ( R1=0.0397 for F-43 c phase, and 0.0245 for F-43 m phase). Possible diffusion paths for the copper ions are represented by means of the atomic displacement factors and split model. The structural results coincide well with the previously reported non-Arrhenius behavior of conductivity and indicate significant change in conduction mechanism.

A time-dependent order parameter for ultrafast photoinduced phase transitions.

PubMed

Beaud, P; Caviezel, A; Mariager, S O; Rettig, L; Ingold, G; Dornes, C; Huang, S-W; Johnson, J A; Radovic, M; Huber, T; Kubacka, T; Ferrer, A; Lemke, H T; Chollet, M; Zhu, D; Glownia, J M; Sikorski, M; Robert, A; Wadati, H; Nakamura, M; Kawasaki, M; Tokura, Y; Johnson, S L; Staub, U

2014-10-01

Strongly correlated electron systems often exhibit very strong interactions between structural and electronic degrees of freedom that lead to complex and interesting phase diagrams. For technological applications of these materials it is important to learn how to drive transitions from one phase to another. A key question here is the ultimate speed of such phase transitions, and to understand how a phase transition evolves in the time domain. Here we apply time-resolved X-ray diffraction to directly measure the changes in long-range order during ultrafast melting of the charge and orbitally ordered phase in a perovskite manganite. We find that although the actual change in crystal symmetry associated with this transition occurs over different timescales characteristic of the many electronic and vibrational coordinates of the system, the dynamics of the phase transformation can be well described using a single time-dependent 'order parameter' that depends exclusively on the electronic excitation.

Glassiness versus Order in Densely Frustrated Josephson Arrays

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

Gupta, P.; Teitel, S.; Gingras, M.J.

1998-01-01

We carry out extensive Monte Carlo simulations of the Coulomb gas dual to the uniformly frustrated two-dimensional XY model, for a sequence of frustrations f converging to the irrational (3{minus}{radical}(5))/ 2. We find in these systems a sharp first order equilibrium phase transition to an ordered vortex structure at a T{sub c} which varies only slightly with f . This ordered vortex structure remains, in general, phase incoherent until a lower vortex pinning transition T{sub p}(f) that varies with f. We argue that the glassy behaviors reported for this model in earlier simulations are dynamic effects. {copyright} {ital 1997} {italmore » The American Physical Society}« less

Intrinsic crystal phase separation in the antiferromagnetic superconductor Rb(y)Fe(2-x)Se2: a diffraction study.

PubMed

Yu Pomjakushin, V; Krzton-Maziopa, A; Pomjakushina, E V; Conder, K; Chernyshov, D; Svitlyk, V; Bosak, A

2012-10-31

The crystal and magnetic structures of the superconducting iron-based chalcogenides Rb(y)Fe(2-x)Se(2) have been studied by means of single-crystal synchrotron x-ray and high-resolution neutron powder diffraction in the temperature range 2-570 K. The ground state of the crystal is an intrinsically phase-separated state with two distinct-by-symmetry phases. The main phase has the iron vacancy ordered √5 × √5 superstructure (I4/m space group) with AFM ordered Fe spins. The minority phase does not have √5 × √5-type of ordering and has a smaller in-plane lattice constant a and larger tetragonal c-axis and can be well described by assuming the parent average vacancy disordered structure (I4/mmm space group) with the refined stoichiometry Rb(0.60(5))(Fe(1.10(5))Se)(2). The minority phase amounts to 8-10% mass fraction. The unit cell volume of the minority phase is 3.2% smaller than the one of the main phase at T = 2 K and has quite different temperature dependence. The minority phase merges with the main vacancy ordered phase on heating above the phase separation temperature T(P) = 475 K. The spatial dimensions of the phase domains strongly increase above T(P) from 1000 to >2500 Å due to the integration of the regions of the main phase that were separated by the second phase at low temperatures. Additional annealing of the crystals at a temperature T = 488 K, close to T(P), for a long time drastically reduces the amount of the minority phase.

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

Avdontceva, Margarita S.; Zolotarev, Andrey A.; Krivovichev, Sergey V., E-mail: s.krivovichev@spbu.ru

High-temperature phase transition of synthetic kogarkoite, Na{sub 3}SO{sub 4}F, has been studied by high-temperature X-ray powder and single-crystal diffraction. The temperature of the phase transition can be estimated as 112.5±12.5 °C. The low-temperature phase, α-Na{sub 3}SO{sub 4}F, at 293 K, is monoclinic, P2{sub 1}/m, a=18.065(3), b=6.958(1), c=11.446(1) Å, β=107.711(1)°, Z=12. The structure contains thirteen symmetrically independent Na sites with coordination numbers varying from 6 to 8, and six independent S sites. The high-temperature β-phase at 423 K is rhombohedral, R-3m, a=6.94(1), c=24.58(4) Å, Z=9. The crystal structure of both polymorphs of Na{sub 3}SO{sub 4}F can be described as a 9Rmore » antiperovskite polytype based upon triplets of face-sharing [FNa{sub 6}] octahedra linked into a three-dimensional framework by sharing corners. In the α-modification, the SO{sub 4} tetrahedra are completely ordered and located in the framework cavities. In the β-modification, there are only two symmetrically independent Na atoms in the structure. The main difference between the structures of the α- and β-phases is the degree of ordering of the SO{sub 4} tetrahedra: in the α-modification, they are completely ordered, whereas, in the β-modification, the complete disorder is observed, which is manifested in a number of low-occupied O sites around fully occupied S sites. The phase transition is therefore has an order–disorder character and is associated with the decrease of structural complexity measured as an information content per unit cell [577.528 bits for the low- (α) and 154.830 bits for the high- (β) temperature modifications]. - Graphical abstract: High-temperature phase transition of synthetic kogarkoite, Na{sub 3}SO{sub 4}F, revealed the existence of the monoclinic-to-rhombohedral phase transition at 112.5±12.5 °C. The phase transition has an order–disorder character and is associated with the decrease of structural complexity. - Highlights: • Phase transition in Na{sub 3}SO{sub 4}F (kogarkoite) has an order–disorder character. • Antiperovskite framework of F-centered octahedra has a high stability. • Information-based structural complexity decreases across the phase transition.« less

Structure and property of metal melt I: The number of residual bonds after solid-liquid phase changes

NASA Astrophysics Data System (ADS)

Mi, Guangbao; Li, Peijie; He, Liangju

2010-09-01

Based on the mechanism of metal solid-liquid phase change and the theory of liquid metal’s micro-inhomogeneity, a physical model is established between latent heats of fusion and vaporization and the numbers of residual bonds and short-range ordered atoms at the melting point inside a metal melt. Meanwhile, the mathematical derivation and proof are also offered. This model produces the numbers of residual bonds and short-range ordered atoms after the solid-liquid phase change only by using basic parameters and thermophysical properties of the crystal structure. Therefore, it presents a more effective way to analyze the melt’s structural information. By using this model, this study calculates the numbers of residual bonds and short-range ordered atoms in Al and Ni melts. The calculated results are consistent with the experimental results. Simultaneously, this study discusses the atomic number’s influence on the numbers of residual bonds and short-range ordered atoms in the melts within the first (IA) and second main group (IIA) elements.

First-order metal-insulator transition not accompanied by the structural phase transition observed in VO2-based devices

NASA Astrophysics Data System (ADS)

Kim, Hyun-Tak; Chae, Byung-Gyu; Kim, Bong-Jun; Lee, Yong-Wook; Yun, Sun-Jin; Kang, Kwang-Yong

2006-03-01

An abrupt first-order metal-insulator transition (MIT) is observed during the application of a switching pulse voltage to VO2-based two-terminal devices. When the abrupt MIT occurs, the structural phase transition (SPT) is investigated by a micro- Raman spectroscopy and a micro-XRD. The result shows that the MIT is not accompanied with the structural phase transition (SPT); the abrupt MIT is prior to the SPT. Moreover, any switching pulse over a threshold voltage of 7.1 V for the MIT enabled the device material to transform efficiently from an insulator to a metal. The measured delay time from the source switching pulse to an induced MIT pulse is an order of 20 nsec which is much less than a delay time of about one msec deduced by thermal model. This indicates that the first-order MIT does not occur due to thermal. We think this MIT is the Mott transition. (Reference: New J. Phys. 6 (1994) 52 (www.njp.org), Appl. Phys. Lett. 86 (2005) 242101, Physica B 369 (2005. December) xxxx)

Competing spin density wave, collinear, and helical magnetism in Fe 1 + x Te

DOE PAGES

Stock, C.; Rodriguez, E. E.; Bourges, P.; ...

2017-04-07

The Fe 1+xTe phase diagram consists of two distinct magnetic structures with collinear order present at low interstitial iron concentrations and a helical phase at large values of x with these phases separated by a Lifshitz point. In this paper, we use unpolarized single-crystal diffraction to confirm the helical phase for large interstitial iron concentrations and polarized single-crystal diffraction to demonstrate the collinear order for the iron-deficient side of the Fe 1+xTe phase diagram. Polarized neutron inelastic scattering shows that the fluctuations associated with this collinear order are predominately transverse at low-energy transfers, consistent with a localized magnetic moment picture.more » We then apply neutron inelastic scattering and polarization analysis to investigate the dynamics and structure near the boundary between collinear and helical orders in the Fe 1+xTe phase diagram. We first show that the phase separating collinear and helical orders is characterized by a spin density wave with a single propagation wave vector of (~0.45, 0, 0.5). We do not observe harmonics or the presence of a charge density wave. The magnetic fluctuations associated with this wave vector are different from the collinear phase, being strongly longitudinal in nature and correlated anisotropically in the (H,K) plane. The excitations preserve the C 4 symmetry of the lattice but display different widths in momentum along the two tetragonal directions at low-energy transfers. Finally, while the low-energy excitations and minimal magnetic phase diagram can be understood in terms of localized interactions, we suggest that the presence of the density wave phase implies the importance of electronic and orbital properties.« less

Competing spin density wave, collinear, and helical magnetism in Fe 1 + x Te

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

Stock, C.; Rodriguez, E. E.; Bourges, P.

The Fe 1+xTe phase diagram consists of two distinct magnetic structures with collinear order present at low interstitial iron concentrations and a helical phase at large values of x with these phases separated by a Lifshitz point. In this paper, we use unpolarized single-crystal diffraction to confirm the helical phase for large interstitial iron concentrations and polarized single-crystal diffraction to demonstrate the collinear order for the iron-deficient side of the Fe 1+xTe phase diagram. Polarized neutron inelastic scattering shows that the fluctuations associated with this collinear order are predominately transverse at low-energy transfers, consistent with a localized magnetic moment picture.more » We then apply neutron inelastic scattering and polarization analysis to investigate the dynamics and structure near the boundary between collinear and helical orders in the Fe 1+xTe phase diagram. We first show that the phase separating collinear and helical orders is characterized by a spin density wave with a single propagation wave vector of (~0.45, 0, 0.5). We do not observe harmonics or the presence of a charge density wave. The magnetic fluctuations associated with this wave vector are different from the collinear phase, being strongly longitudinal in nature and correlated anisotropically in the (H,K) plane. The excitations preserve the C 4 symmetry of the lattice but display different widths in momentum along the two tetragonal directions at low-energy transfers. Finally, while the low-energy excitations and minimal magnetic phase diagram can be understood in terms of localized interactions, we suggest that the presence of the density wave phase implies the importance of electronic and orbital properties.« less

Competing spin density wave, collinear, and helical magnetism in Fe1 +xTe

NASA Astrophysics Data System (ADS)

Stock, C.; Rodriguez, E. E.; Bourges, P.; Ewings, R. A.; Cao, H.; Chi, S.; Rodriguez-Rivera, J. A.; Green, M. A.

2017-04-01

The Fe1 +xTe phase diagram consists of two distinct magnetic structures with collinear order present at low interstitial iron concentrations and a helical phase at large values of x with these phases separated by a Lifshitz point. We use unpolarized single-crystal diffraction to confirm the helical phase for large interstitial iron concentrations and polarized single-crystal diffraction to demonstrate the collinear order for the iron-deficient side of the Fe1 +xTe phase diagram. Polarized neutron inelastic scattering shows that the fluctuations associated with this collinear order are predominately transverse at low-energy transfers, consistent with a localized magnetic moment picture. We then apply neutron inelastic scattering and polarization analysis to investigate the dynamics and structure near the boundary between collinear and helical orders in the Fe1 +xTe phase diagram. We first show that the phase separating collinear and helical orders is characterized by a spin density wave with a single propagation wave vector of (˜0.45 , 0, 0.5). We do not observe harmonics or the presence of a charge density wave. The magnetic fluctuations associated with this wave vector are different from the collinear phase, being strongly longitudinal in nature and correlated anisotropically in the (H ,K ) plane. The excitations preserve the C4 symmetry of the lattice but display different widths in momentum along the two tetragonal directions at low-energy transfers. While the low-energy excitations and minimal magnetic phase diagram can be understood in terms of localized interactions, we suggest that the presence of the density wave phase implies the importance of electronic and orbital properties.

Orientational order in bipolar nematic microdroplets close to the phase transition

NASA Astrophysics Data System (ADS)

Vilfan, I.; Vilfan, M.; Žumer, S.

1989-10-01

The ordering in bipolar liquid-crystal droplets close to the nematic-paranematic phase translation is studied. Here, ``paranematic'' refers to the phase above the nematic-isotropic transition temperature. The structure of spherical droplets is obtained after the minimization of the Landau-de Gennes-type free energy assuming a constant value of the surface order parameter and strong anchoring of the molecules parallel to the surface. Disordered defect regions caused by elastic deformations are found close to the poles. The defect regions grow into the droplet as the coexistence temperature between the paranematic and nematic phases is approached from below. The temperature-radius phase diagram shows the first-order coexistence curve terminating in the critical point and a pronounced decrease of the coexistence temperature on approaching the critical radius.

Topological entanglement Rényi entropy and reduced density matrix structure.

PubMed

Flammia, Steven T; Hamma, Alioscia; Hughes, Taylor L; Wen, Xiao-Gang

2009-12-31

We generalize the topological entanglement entropy to a family of topological Rényi entropies parametrized by a parameter alpha, in an attempt to find new invariants for distinguishing topologically ordered phases. We show that, surprisingly, all topological Rényi entropies are the same, independent of alpha for all nonchiral topological phases. This independence shows that topologically ordered ground-state wave functions have reduced density matrices with a certain simple structure, and no additional universal information can be extracted from the entanglement spectrum.

Topological Entanglement Rényi Entropy and Reduced Density Matrix Structure

NASA Astrophysics Data System (ADS)

Flammia, Steven T.; Hamma, Alioscia; Hughes, Taylor L.; Wen, Xiao-Gang

2009-12-01

We generalize the topological entanglement entropy to a family of topological Rényi entropies parametrized by a parameter α, in an attempt to find new invariants for distinguishing topologically ordered phases. We show that, surprisingly, all topological Rényi entropies are the same, independent of α for all nonchiral topological phases. This independence shows that topologically ordered ground-state wave functions have reduced density matrices with a certain simple structure, and no additional universal information can be extracted from the entanglement spectrum.

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

Liu, Yong; Xing, Qingfeng; Straszheim, Warren E.

Here, we report how the superconducting phase forms in pseudo-single-crystal K xFe 2-ySe 2. In situ scanning electron microscopy (SEM) observation reveals that, as an order-disorder transition occurs, on cooling, most of the high-temperature iron-vacancy-disordered phase gradually changes into the iron-vacancy-ordered phase whereas a small quantity of the high-temperature phase retains its structure and aggregates to the stripes with more iron concentration but less potassium concentration compared to the iron-vacancy-ordered phase. The stripes that are generally recognized as the superconducting phase are actually formed as a remnant of the high-temperature phase with a compositional change after an “imperfect” order-disorder transition.more » It should be emphasized that the phase separation in pseudo-single-crystal K xFe 2-ySe 2 is caused by the iron-vacancy order-disorder transition. The shrinkage of the high-temperature phase and the expansion of the newly created iron-vacancy-ordered phase during the phase separation rule out the mechanism of spinodal decomposition proposed in an early report [Wang et al, Phys. Rev. B 91, 064513 (2015)]. Since the formation of the superconducting phase relies on the occurrence of the iron-vacancy order-disorder transition, it is impossible to synthesize a pure superconducting phase by a conventional solid state reaction or melt growth. By focused ion beam-scanning electron microscopy, we further demonstrate that the superconducting phase forms a contiguous three-dimensional architecture composed of parallelepipeds that have a coherent orientation relationship with the iron-vacancy-ordered phase.« less

Ferromagnetic quantum criticality: New aspects from the phase diagram of LaCrGe 3

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

Taufour, Valentin; Kaluarachchi, Udhara S.; Bud'ko, Sergey L.

Some Recent theoretical and experimental studies have shown that ferromagnetic quantum criticality is always avoided in clean systems. Two possibilities have been identified. In the first scenario, the ferromagnetic transition becomes of the first order at a tricritical point before being suppressed. A wing structure phase diagram is observed indicating the possibility of a new type of quantum critical point under magnetic field. In a second scenario, a transition to a modulated magnetic phase occurs. Our earlier studies on the compound LaCrGe 3 illustrate a third scenario where not only a new magnetic phase occurs, but also a change ofmore » order of the transition at a tricritical point leading to a wing-structure phase diagram. Careful experimental study of the phase diagram near the tricritical point also illustrates new rules near this type of point.« less

Ferromagnetic quantum criticality: New aspects from the phase diagram of LaCrGe 3

DOE PAGES

Taufour, Valentin; Kaluarachchi, Udhara S.; Bud'ko, Sergey L.; ...

2017-08-25

Some Recent theoretical and experimental studies have shown that ferromagnetic quantum criticality is always avoided in clean systems. Two possibilities have been identified. In the first scenario, the ferromagnetic transition becomes of the first order at a tricritical point before being suppressed. A wing structure phase diagram is observed indicating the possibility of a new type of quantum critical point under magnetic field. In a second scenario, a transition to a modulated magnetic phase occurs. Our earlier studies on the compound LaCrGe 3 illustrate a third scenario where not only a new magnetic phase occurs, but also a change ofmore » order of the transition at a tricritical point leading to a wing-structure phase diagram. Careful experimental study of the phase diagram near the tricritical point also illustrates new rules near this type of point.« less

Characterization of Flow Dynamics and Reduced-Order Description of Experimental Two-Phase Pipe Flow

NASA Astrophysics Data System (ADS)

Viggiano, Bianca; SkjæRaasen, Olaf; Tutkun, Murat; Cal, Raul Bayoan

2017-11-01

Multiphase pipe flow is investigated using proper orthogonal decomposition for tomographic X-ray data, where holdup, cross sectional phase distributions and phase interface characteristics are obtained. Instantaneous phase fractions of dispersed flow and slug flow are analyzed and a reduced order dynamical description is generated. The dispersed flow displays coherent structures in the first few modes near the horizontal center of the pipe, representing the liquid-liquid interface location while the slug flow case shows coherent structures that correspond to the cyclical formation and breakup of the slug in the first 10 modes. The reconstruction of the fields indicate that main features are observed in the low order dynamical descriptions utilizing less than 1 % of the full order model. POD temporal coefficients a1, a2 and a3 show interdependence for the slug flow case. The coefficients also describe the phase fraction holdup as a function of time for both dispersed and slug flow. These flows are highly applicable to petroleum transport pipelines, hydroelectric power and heat exchanger tubes to name a few. The mathematical representations obtained via proper orthogonal decomposition will deepen the understanding of fundamental multiphase flow characteristics.

Role of multiorbital effects in the magnetic phase diagram of iron pnictides

NASA Astrophysics Data System (ADS)

Christensen, Morten H.; Scherer, Daniel D.; Kotetes, Panagiotis; Andersen, Brian M.

2017-07-01

We elucidate the pivotal role of the band structure's orbital content in deciding the type of commensurate magnetic order stabilized within the itinerant scenario of iron pnictides. Recent experimental findings in the tetragonal magnetic phase attest to the existence of the so-called charge and spin ordered density wave over the spin-vortex crystal phase, the latter of which tends to be favored in simplified band models of itinerant magnetism. Here we show that employing a multiorbital itinerant Landau approach based on realistic band structures can account for the experimentally observed magnetic phase, and thus shed light on the importance of the orbital content in deciding the magnetic order. In addition, we remark that the presence of a hole pocket centered at the Brillouin zone's M point favors a magnetic stripe rather than a tetragonal magnetic phase. For inferring the symmetry properties of the different magnetic phases, we formulate our theory in terms of magnetic order parameters transforming according to irreducible representations of the ensuing D4 h point group. The latter method not only provides transparent understanding of the symmetry-breaking schemes but also reveals that the leading instabilities always belong to the {A1 g,B1 g} subset of irreducible representations, independently of their C2 or C4 nature.

Selective suppression of high-order harmonics within phase-matched spectral regions.

PubMed

Lerner, Gavriel; Diskin, Tzvi; Neufeld, Ofer; Kfir, Ofer; Cohen, Oren

2017-04-01

Phase matching in high-harmonic generation leads to enhancement of multiple harmonics. It is sometimes desired to control the spectral structure within the phase-matched spectral region. We propose a scheme for selective suppression of high-order harmonics within the phase-matched spectral region while weakly influencing the other harmonics. The method is based on addition of phase-mismatched segments within a phase-matched medium. We demonstrate the method numerically in two examples. First, we show that one phase-mismatched segment can significantly suppress harmonic orders 9, 15, and 21. Second, we show that two phase-mismatched segments can efficiently suppress circularly polarized harmonics with one helicity over the other when driven by a bi-circular field. The new method may be useful for various applications, including the generation of highly helical bright attosecond pulses.

Structural chemistry and magnetic properties of the perovskite Sr{sub 3}Fe{sub 2}TeO{sub 9}

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

Tang, Yawei; Hunter, Emily C.; Battle, Peter D., E-mail: peter.battle@chem.ox.ac.uk

2016-10-15

A polycrystalline sample of perovskite-like Sr{sub 3}Fe{sub 2}TeO{sub 9} has been prepared in a solid-state reaction and studied by a combination of electron microscopy, Mössbauer spectroscopy, magnetometry, X-ray diffraction and neutron diffraction. The majority of the reaction product is shown to be a trigonal phase with a 2:1 ordered arrangement of Fe{sup 3+} and Te{sup 6+} cations. However, the sample is prone to nano-twinning and tetragonal domains with a different pattern of cation ordering exist within many crystallites. Antiferromagnetic ordering exists in the trigonal phase at 300 K and Sr{sub 3}Fe{sub 2}TeO{sub 9} is thus the first example of amore » perovskite with 2:1 trigonal cation ordering to show long-range magnetic order. At 300 K the antiferromagnetic phase coexists with two paramagnetic phases which show spin-glass behaviour below ~80 K. - Graphical abstract: Sr{sub 3}Fe{sub 2}TeO{sub 9} has a 2:1 ordered arrangement of Fe{sup 3+} and Te{sup 6+} cations over the octahedral sites of a perovskite structure and is antiferromagnetic at room temperature. - Highlights: • 2:1 Cation ordering in a trigonal perovskite. • Magnetically ordered trigonal perovskite. • Intergrowth of nanodomains in perovskite microstructure.« less

Ferri-magnetic order in Mn induced spinel Co3-xMnxO4 (0.1≤x≤1.0) ceramic compositions

NASA Astrophysics Data System (ADS)

Meena, P. L.; Sreenivas, K.; Singh, M. R.; Kumar, Ashok; Singh, S. P.; Kumar, Ravi

2016-04-01

We report structural and magnetic properties of spinel Co3-xMnxO4 (x=0.1-1.0) synthesized by solid state reaction technique. Rietveld refinement analysis of X-ray diffraction (XRD) data, revealed the formation of polycrystalline single phase Co3-xMnxO4 without any significant structural change in cubic crystal symmetry with Mn substitution, except change in lattice parameter. Temperature dependent magnetization data show changes in magnetic ordering temperature, indicating formation of antiferromagnetic (AFM) and ferrimagnetic (FM) phase at low Mn concentration (x≤0.3) and well-defined FM phase at high Mn concentration (x≥0.5). The isothermal magnetization records established an AFM/FM mixed phase for composition ranging 0.10.5.

Vacancy-stabilized crystalline order in hard cubes

PubMed Central

Smallenburg, Frank; Filion, Laura; Marechal, Matthieu; Dijkstra, Marjolein

2012-01-01

We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a simple cubic crystal phase that is stabilized by a surprisingly large number of vacancies, reaching a net vacancy concentration of approximately 6.4% near bulk coexistence. Remarkably, we find that vacancies increase the positional order in the system. Finally, we show that the vacancies are delocalized and therefore hard to detect. PMID:23012241

Driving Forces of the Self-Assembly of Supramolecular Systems: Partially Ordered Mesophases

NASA Astrophysics Data System (ADS)

Shcherbina, M. A.; Chvalun, S. N.

2018-06-01

The main aspects are considered of the self-organization of a new class of liquid crystalline compounds, rigid sector-shaped and cone-shaped dendrons. Theoretical approaches to the self-assembly of different amphiphilic compounds (lipids, bolaamphiphiles, block copolymers, and polyelectrolytes) are described. Particular attention is given to the mesophase structures that emerge during the self-organization of mesophases characterized by intermediate degrees of ordering, e.g., plastic crystals, the rotation-crystalline phase in polymers, ordered and disordered two-dimensional columnar phases, and bicontinuous cubic phases of different symmetry.

Dy-V magnetic interaction and local structure bias on the complex spin and orbital ordering in Dy₁₋ xTb xVO₃ (x=0 and 0.2)

DOE PAGES

Yan, J.-Q.; Cao, H. B.; McGuire, M. A.; ...

2013-06-10

The spin and orbital ordering in Dy₁₋ xTb xVO₃ (x=0 and 0.2) was studied by measuring x-ray powder diffraction, magnetization, specific heat, and neutron single-crystal diffraction. The results show that G-OO/C-AF and C-OO/G-AF phases coexist in Dy 0.8Tb 0.20VO 3 in the temperature range 2–60 K, and the volume fraction of each phase is temperature and field dependent. The ordering of Dy moments at T* = 12 K induces a transition from G-OO/C-AF to a C-OO/G-AF phase. Magnetic fields suppress the long-range order of Dy moments and thus the C-OO/G-AF phase below T*. The polarized moments induced at the Dymore » sublattice by external magnetic fields couple to the V 3d moments, and this coupling favors the G-OO/C-AF state. Also discussed is the effect of the Dy-V magnetic interaction and local structure distortion on the spin and orbital ordering in Dy₁₋ xTb xVO₃.« less

Coherent generation of symmetry-forbidden phonons by light-induced electron-phonon interactions in magnetite

NASA Astrophysics Data System (ADS)

Borroni, S.; Baldini, E.; Katukuri, V. M.; Mann, A.; Parlinski, K.; Legut, D.; Arrell, C.; van Mourik, F.; Teyssier, J.; Kozlowski, A.; Piekarz, P.; Yazyev, O. V.; Oleś, A. M.; Lorenzana, J.; Carbone, F.

2017-09-01

Symmetry breaking across phase transitions often causes changes in selection rules and emergence of optical modes which can be detected via spectroscopic techniques or generated coherently in pump-probe experiments. In second-order or weakly first-order transitions, fluctuations of the ordering field are present above the ordering temperature, giving rise to intriguing precursor phenomena, such as critical opalescence. Here, we demonstrate that in magnetite (Fe3O4 ) light excitation couples to the critical fluctuations of the charge order and coherently generates structural modes of the ordered phase above the critical temperature of the Verwey transition. Our findings are obtained by detecting coherent oscillations of the optical constants through ultrafast broadband spectroscopy and analyzing their dependence on temperature. To unveil the coupling between the structural modes and the electronic excitations, at the origin of the Verwey transition, we combine our results from pump-probe experiments with spontaneous Raman scattering data and theoretical calculations of both the phonon dispersion curves and the optical constants. Our methodology represents an effective tool to study the real-time dynamics of critical fluctuations across phase transitions.

Determination of the structural phase and octahedral rotation angle in halide perovskites

NASA Astrophysics Data System (ADS)

dos Reis, Roberto; Yang, Hao; Ophus, Colin; Ercius, Peter; Bizarri, Gregory; Perrodin, Didier; Shalapska, Tetiana; Bourret, Edith; Ciston, Jim; Dahmen, Ulrich

2018-02-01

A key to the unique combination of electronic and optical properties in halide perovskite materials lies in their rich structural complexity. However, their radiation sensitive nature limits nanoscale structural characterization requiring dose efficient microscopic techniques in order to determine their structures precisely. In this work, we determine the space-group and directly image the Br halide sites of CsPbBr3, a promising material for optoelectronic applications. Based on the symmetry of high-order Laue zone reflections of convergent-beam electron diffraction, we identify the tetragonal (I4/mcm) structural phase of CsPbBr3 at cryogenic temperature. Electron ptychography provides a highly sensitive phase contrast measurement of the halide positions under low electron-dose conditions, enabling imaging of the elongated Br sites originating from the out-of-phase octahedral rotation viewed along the [001] direction of I4/mcm persisting at room temperature. The measurement of these features and comparison with simulations yield an octahedral rotation angle of 6.5°(±1.5°). The approach demonstrated here opens up opportunities for understanding the atomic scale structural phenomena applying advanced characterization tools on a wide range of radiation sensitive halide-based all-inorganic and hybrid organic-inorganic perovskites.

Structure and Phase Transitions of Poly (Hexamethylene p,p'-Bibenzoate) as Studied by DSC and Real-Time SAXS/WAXS Employing Synchrotron Radiation

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

Katerska, B.; Krasteva, M.; Perez, E.

2007-04-23

Real-time small and wide angle X-ray scattering as well as DSC studies were carried out in order to analyzes the structure and phase transitions of liquid crystalline thermotropic poly(methylene p,p' bibenzoat)

Evidence for Coexistence of Bulk Superconductivity and Itinerant Antiferromagnetism in the Heavy Fermion System CeCo(In1−xCdx)5

PubMed Central

Howald, Ludovic; Stilp, Evelyn; de Réotier, Pierre Dalmas; Yaouanc, Alain; Raymond, Stéphane; Piamonteze, Cinthia; Lapertot, Gérard; Baines, Christopher; Keller, Hugo

2015-01-01

In the generic phase diagram of heavy fermion systems, tuning an external parameter such as hydrostatic or chemical pressure modifies the superconducting transition temperature. The superconducting phase forms a dome in the temperature—tuning parameter phase diagram, which is associated with a maximum of the superconducting pairing interaction. Proximity to antiferromagnetism suggests a relation between the disappearance of antiferromagnetic order and superconductivity. We combine muon spin rotation, neutron scattering, and x-ray absorption spectroscopy techniques to gain access to the magnetic and electronic structure of CeCo(In1−xCdx)5 at different time scales. Different magnetic structures are obtained that indicate a magnetic order of itinerant character, coexisting with bulk superconductivity. The suppression of the antiferromagnetic order appears to be driven by a modification of the bandwidth/carrier concentration, implying that the electronic structure and consequently the interplay of superconductivity and magnetism is strongly affected by hydrostatic and chemical pressure. PMID:26224422

Pressure-induced phase transition in GaN nanocrystals

NASA Astrophysics Data System (ADS)

Cui, Q.; Pan, Y.; Zhang, W.; Wang, X.; Zhang, J.; Cui, T.; Xie, Y.; Liu, J.; Zou, G.

2002-11-01

High-pressure in situ energy-dispersive x-ray diffraction experiments on GaN nanocrystals with 50 nm diameter have been carried out using a synchrotron x-ray source and a diamond-anvil cell up to about 79 GPa at room temperature. A pressure-induced first-order structural phase transition from the wurtzite-type structure to the rock-salt-type structure starts at about 48.8 GPa. The rock-salt-type phase persists to the highest pressure in our experimental range.

Pressure-induced structural transition in chalcopyrite ZnSiP2

NASA Astrophysics Data System (ADS)

Bhadram, Venkata S.; Krishna, Lakshmi; Toberer, Eric S.; Hrubiak, Rostislav; Greenberg, Eran; Prakapenka, Vitali B.; Strobel, Timothy A.

2017-05-01

The pressure-dependent phase behavior of semiconducting chalcopyrite ZnSiP2 was studied up to 30 GPa using in situ X-ray diffraction and Raman spectroscopy in a diamond-anvil cell. A structural phase transition to the rock salt type structure was observed between 27 and 30 GPa, which is accompanied by soft phonon mode behavior and simultaneous loss of Raman signal and optical transmission through the sample. The high-pressure rock salt type phase possesses cationic disorder as evident from broad features in the X-ray diffraction patterns. The behavior of the low-frequency Raman modes during compression establishes a two-stage, order-disorder phase transition mechanism. The phase transition is partially reversible, and the parent chalcopyrite structure coexists with an amorphous phase upon slow decompression to ambient conditions.

High pressure ferroelastic phase transition in SrTiO3

NASA Astrophysics Data System (ADS)

Salje, E. K. H.; Guennou, M.; Bouvier, P.; Carpenter, M. A.; Kreisel, J.

2011-07-01

High pressure measurements of the ferroelastic phase transition of SrTiO3 (Guennou et al 2010 Phys. Rev. B 81 054115) showed a linear pressure dependence of the transition temperature between the cubic and tetragonal phase. Furthermore, the pressure induced transition becomes second order while the temperature dependent transition is near a tricritical point. The phase transition mechanism is characterized by the elongation and tilt of the TiO6 octahedra in the tetragonal phase, which leads to strongly nonlinear couplings between the structural order parameter, the volume strain and the applied pressure. The phase diagram is derived from the Clausius-Clapeyron relationship and is directly related to a pressure dependent Landau potential. The nonlinearities of the pressure dependent strains lead to an increase of the fourth order Landau coefficient with increasing pressure and, hence, to a tricritical-second order crossover. This behaviour is reminiscent of the doping related crossover in isostructural KMnF3.

Hierarchical phase space structure of dark matter haloes: Tidal debris, caustics, and dark matter annihilation

NASA Astrophysics Data System (ADS)

Afshordi, Niayesh; Mohayaee, Roya; Bertschinger, Edmund

2009-04-01

Most of the mass content of dark matter haloes is expected to be in the form of tidal debris. The density of debris is not constant, but rather can grow due to formation of caustics at the apocenters and pericenters of the orbit, or decay as a result of phase mixing. In the phase space, the debris assemble in a hierarchy that is truncated by the primordial temperature of dark matter. Understanding this phase structure can be of significant importance for the interpretation of many astrophysical observations and, in particular, dark matter detection experiments. With this purpose in mind, we develop a general theoretical framework to describe the hierarchical structure of the phase space of cold dark matter haloes. We do not make any assumption of spherical symmetry and/or smooth and continuous accretion. Instead, working with correlation functions in the action-angle space, we can fully account for the hierarchical structure (predicting a two-point correlation function ∝ΔJ-1.6 in the action space), as well as the primordial discreteness of the phase space. As an application, we estimate the boost to the dark matter annihilation signal due to the structure of the phase space within virial radius: the boost due to the hierarchical tidal debris is of order unity, whereas the primordial discreteness of the phase structure can boost the total annihilation signal by up to an order of magnitude. The latter is dominated by the regions beyond 20% of the virial radius, and is largest for the recently formed haloes with the least degree of phase mixing. Nevertheless, as we argue in a companion paper, the boost due to small gravitationally-bound substructure can dominate this effect at low redshifts.

Self Assembled Structures by Directional Solidification of Eutectics

NASA Technical Reports Server (NTRS)

Dynys, Frederick W.; Sayir, Ali

2004-01-01

Interest in ordered porous structures has grown because of there unique properties such as photonic bandgaps, high backing packing density and high surface to volume ratio. Inspired by nature, biometric strategies using self assembled organic molecules dominate the development of hierarchical inorganic structures. Directional solidification of eutectics (DSE) also exhibit self assembly characteristics to form hierarchical metallic and inorganic structures. Crystallization of diphasic materials by DSE can produce two dimensional ordered structures consisting of rods or lamella. By selective removal of phases, DSE is capable to fabricate ordered pore arrays or ordered pin arrays. Criteria and limitations to fabricate hierarchical structures will be presented. Porous structures in silicon base alloys and ceramic systems will be reported.

SFG spectroscopy from 10 -8 to 1000 mbar: less-ordered CO structures and coadsorption on Pd (1 1 1)

NASA Astrophysics Data System (ADS)

Morkel, Matthias; Unterhalt, Holger; Salmeron, Miquel; Rupprechter, Günther; Freund, Hans-Joachim

2003-06-01

Vibrational sum frequency generation spectroscopy was employed to study "less-ordered" phases resulting from low-temperature CO exposure on Pd(1 1 1). Such imperfect structures may also occur under catalytic reaction conditions up to 1000 mbar and originate from the superposition of ordered structures when the CO mobility and flux were insufficient. The effect of coadsorbed hydrogen and water was also examined.

On entropy determination from magnetic and calorimetric experiments in conventional giant magnetocaloric materials

NASA Astrophysics Data System (ADS)

Chen, Jing-Han; Us Saleheen, Ahmad; Adams, Philip W.; Young, David P.; Ali, Naushad; Stadler, Shane

2018-04-01

In this work, we discuss measurement protocols for the determination of the magnetic entropy change associated with first-order magneto-structural transitions from both magnetization and calorimetric experiments. The Cu-doped Ni2MnGa Heusler alloy with a first-order magneto-structural phase transition is used as a case study to illustrate how commonly-used magnetization measurement protocols result in spurious entropy evaluations. Two magnetization measurement protocols which allow for the accurate assessment of the magnetic entropy change across first-order magneto-structural transitions are presented. In addition, calorimetric measurements were performed to validate the results from the magnetization measurements. Self-consistent results between the magnetization and calorimetric measurements were obtained when the non-equilibrium thermodynamic state was carefully handled. Such methods could be applicable to other systems displaying giant magnetocaloric effects caused by first-order phase transitions with magnetic and thermal hysteresis.

Impact of medium-range order on the glass transition in liquid Ni-Si alloys

NASA Astrophysics Data System (ADS)

Lü, Y. J.; Entel, P.

2011-09-01

We study the thermophysical properties and structure of liquid Ni-Si alloys using molecular dynamics simulations. The liquid Ni-5% and 10%Si alloys crystallize to form the face-centered cubic (Ni) at 900 and 850 K, respectively, and the glass transitions take place in Ni-20% and 25%Si alloys at about 700 K. The temperature-dependent self-diffusion coefficients and viscosities exhibit more pronounced non-Arrhenius behavior with the increase of Si content before phase transitions, indicating the enhanced glass-forming ability. These appearances of thermodynamic properties and phase transitions are found to closely relate to the medium-range order clusters with the defective face-centered cubic structure characterized by both local translational and orientational order. This locally ordered structure tends to be destroyed by the addition of more Si atoms, resulting in a delay of nucleation and even glass transition instead.

Formation mechanism of superconducting phase and its three-dimensional architecture in pseudo-single-crystal K xFe 2-ySe 2

DOE PAGES

Liu, Yong; Xing, Qingfeng; Straszheim, Warren E.; ...

2016-02-11

Here, we report how the superconducting phase forms in pseudo-single-crystal K xFe 2-ySe 2. In situ scanning electron microscopy (SEM) observation reveals that, as an order-disorder transition occurs, on cooling, most of the high-temperature iron-vacancy-disordered phase gradually changes into the iron-vacancy-ordered phase whereas a small quantity of the high-temperature phase retains its structure and aggregates to the stripes with more iron concentration but less potassium concentration compared to the iron-vacancy-ordered phase. The stripes that are generally recognized as the superconducting phase are actually formed as a remnant of the high-temperature phase with a compositional change after an “imperfect” order-disorder transition.more » It should be emphasized that the phase separation in pseudo-single-crystal K xFe 2-ySe 2 is caused by the iron-vacancy order-disorder transition. The shrinkage of the high-temperature phase and the expansion of the newly created iron-vacancy-ordered phase during the phase separation rule out the mechanism of spinodal decomposition proposed in an early report [Wang et al, Phys. Rev. B 91, 064513 (2015)]. Since the formation of the superconducting phase relies on the occurrence of the iron-vacancy order-disorder transition, it is impossible to synthesize a pure superconducting phase by a conventional solid state reaction or melt growth. By focused ion beam-scanning electron microscopy, we further demonstrate that the superconducting phase forms a contiguous three-dimensional architecture composed of parallelepipeds that have a coherent orientation relationship with the iron-vacancy-ordered phase.« less

Characterization of the Solid-Phase Behavior of n-Nonylammonium Tetrachlorocuprate by Fourier Transform Infrared Spectroscopy

NASA Astrophysics Data System (ADS)

Ning, Guo

1995-06-01

The solid-phase behavior of [n-C9H19NH3]2CuCl4 was investigated by infrared spectroscopy. The nature of the three solid phases (phase I, phase II, and phase III) is discussed. A temperature-dependent study of infrared spectra provides evidence for the occurrence of structural phase transitions related to the dynamics of the alkyl chains and -NH3 polar heads. The phase transition at Tc1 (22°C) arises from variation in the interaction and packing structure of the chain. The phase transition at Tc2 (34°C) is related to variation in partial conformational order-disorder at the intramolecular level. The GTG or GTG‧ and small concentration of TG structures near the CH3 group are generated in phase III (above 38°C).

Polarized neutron scattering study of the multiple order parameter system NdB 4 [Polarized neutron scattering study on multiple order parameter system NdB 4

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

Metoki, Naoto; Yamauchi, Hiroki; Matsuda, Masaaki

Neutron polarization analysis has been carried out in order to clarify the magnetic structures of multiple order parameter f-electron system NdB 4. We confirmed the noncollinear “all-in all-out” structure (Γ 4) of the in-plane moment, which is in good agreement with our previous neutron powder diffraction study. We found that the magnetic moment along the c-axis m c showed diagonally antiferromagnetic structure (Γ 10), inconsistent with previously reported “vortex” structure (Γ 2). The microscopic mixture of these two structures with →q 0=(0,0,0) appears in phase II and remains stable in phases III and IV, where an incommensurate modulation coexists. Themore » unusual magnetic ordering is phenomenologically understood via Landau theory with the primary order parameter Γ 4 coupled with higher-order secondary order parameter Γ 10. The magnetic moments were estimated to be 1.8 ± 0.2 and 0.2 ± 0.05μ B at T = 7.5K for Γ 4 and Γ 10, respectively. We also found a long-period incommensurate modulation of the →q 1=(0,0,1/2) antiferromagnetic structure of mc with the propagation →q s1=(0.14,0.14,0.1) and →q s2=(0.2,0,0.1) in phase III and IV, respectively. The amplitude of sinusoidal modulation was about m c=1.0 ± 0.2μ B at T=1.5 K. The local (0,0,1/2) structure consists of in-plane ferromagnetic and out-of-plane antiferromagnetic coupling of m c, opposite to the coexisting Γ 10. The mc of Γ 10 is significantly enhanced up to 0.6μ B at T=1.5 K, which is accompanied by the incommensurate modulations. As a result, the Landau phenomenological approach indicates that the higher-order magnetic and/or multipole interactions based on the pseudoquartet f-electron state play important roles.« less

Polarized neutron scattering study of the multiple order parameter system NdB 4 [Polarized neutron scattering study on multiple order parameter system NdB 4

DOE PAGES

Metoki, Naoto; Yamauchi, Hiroki; Matsuda, Masaaki; ...

2018-05-17

Neutron polarization analysis has been carried out in order to clarify the magnetic structures of multiple order parameter f-electron system NdB 4. We confirmed the noncollinear “all-in all-out” structure (Γ 4) of the in-plane moment, which is in good agreement with our previous neutron powder diffraction study. We found that the magnetic moment along the c-axis m c showed diagonally antiferromagnetic structure (Γ 10), inconsistent with previously reported “vortex” structure (Γ 2). The microscopic mixture of these two structures with →q 0=(0,0,0) appears in phase II and remains stable in phases III and IV, where an incommensurate modulation coexists. Themore » unusual magnetic ordering is phenomenologically understood via Landau theory with the primary order parameter Γ 4 coupled with higher-order secondary order parameter Γ 10. The magnetic moments were estimated to be 1.8 ± 0.2 and 0.2 ± 0.05μ B at T = 7.5K for Γ 4 and Γ 10, respectively. We also found a long-period incommensurate modulation of the →q 1=(0,0,1/2) antiferromagnetic structure of mc with the propagation →q s1=(0.14,0.14,0.1) and →q s2=(0.2,0,0.1) in phase III and IV, respectively. The amplitude of sinusoidal modulation was about m c=1.0 ± 0.2μ B at T=1.5 K. The local (0,0,1/2) structure consists of in-plane ferromagnetic and out-of-plane antiferromagnetic coupling of m c, opposite to the coexisting Γ 10. The mc of Γ 10 is significantly enhanced up to 0.6μ B at T=1.5 K, which is accompanied by the incommensurate modulations. As a result, the Landau phenomenological approach indicates that the higher-order magnetic and/or multipole interactions based on the pseudoquartet f-electron state play important roles.« less

On the brittle nature of rare earth pnictides

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

Shriya, S.; Sapkale, R.; Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com, E-mail: sapkale.raju@rediffmail.com

The high-pressure structural phase transition and pressure as well temperature induced elastic properties in ReY; (Re = La, Sc, Pr; Y = N, P, As, Sb, Bi) pnictides have been performed using effective interionic interaction potential with emphasis on charge transfer interactions and covalent contribution. Estimated values of phase transition pressure and the volume discontinuity in pressure-volume phase diagram indicate the structural phase transition from NaCl to CsCl structure. From the investigations of elastic constants the pressure (temperature) dependent volume collapse/expansion, second order Cauchy discrepancy, anisotropy, hardness and brittle/ductile nature of rare earth pnictides are computed.

THE ROLE OF METASTABLE STATES IN POLYMER PHASE TRANSITIONS: Concepts, Principles, and Experimental Observations

NASA Astrophysics Data System (ADS)

Cheng, Stephen Z. D.; Keller, Andrew

1998-08-01

Polymer phases can be described in the same way as phases in other condensed matter using a number density operator and its correlation functions. This description requires the understanding of symmetry operations and order at different atomic and molecular levels. Statistical mechanics provides a link between the microscopic description of the structure and motion and the macroscopic thermodynamic properties. Within the limits of the laws of thermodynamics, polymers exhibit a rich variety of phase transition behaviors. By definition, a first-order phase transition describes a transformation that involves a sudden change of thermodynamic properties at its transition temperature, whereas higher-order phase transitions are classified as critical phenomena. Of special interest is the role of metastability in phase and phase transition behaviors. Although a metastable state possesses a local free energy minimum, it is not at the global equilibrium. Furthermore, metastable states can also be associated with phase sizes. Metastable behavior is also observed in phase transformations that are impeded by kinetic limitations along the pathway to thermodynamic equilibrium. This is illustrated in structural and morphological investigations of crystallization and mesophase transitions, liquid-liquid phase separation, vitrification, and gel formation, as well as combinations of transformation processes. In these cases, the metastable state often becomes the dominant state for the entire system and is observed over a range of time and size scales. This review describes the general principles of metastability in polymer phases and phase transitions and provides illustrations from current experimental works in selected areas.

Pressure-Induced Phase Transitions in the Cd-Yb Periodic Approximant to a Quasicrystal

NASA Astrophysics Data System (ADS)

Watanuki, Tetsu; Machida, Akihiko; Ikeda, Tomohiro; Aoki, Katsutoshi; Kaneko, Hiroshi; Shobu, Takahisa; Sato, Taku J.; Tsai, An Pang

2006-03-01

The phase study of a Cd-Yb 1/1 approximant crystal over a wide pressure and temperature range is crucial for the comparison study between periodic and quasiperiodic crystals. The Cd4 tetrahedra, the most inner part of the atomic clusters, exhibited various structural ordering in the orientation sensitive to pressure and temperature. Five ordered phases appeared in a P-T span up to 5.2 GPa and down to 10 K. The propagation direction of ordering alternated from [110] to ⟨111⟩ at about 1.0 GPa and again to [110] at 3.5 4.3 GPa. The primarily ordered phases that appeared by cooling to 210 250 K between 1.0 5.2 GPa further transformed to finely ordered ones at 120 155 K. Besides the original short-range type interaction, a long-range type interaction was likely developed under pressure to lead to the primary ordering of Cd4 tetrahedra. Coexistence of these interactions is responsible for the complicated phase behavior.

Capturing the crystalline phase of two-dimensional nanocrystal superlattices in action.

PubMed

Jiang, Zhang; Lin, Xiao-Min; Sprung, Michael; Narayanan, Suresh; Wang, Jin

2010-03-10

Critical photonic, electronic, and magnetic applications of two-dimensional nanocrystal superlattices often require nanostructures in perfect single-crystal phases with long-range order and limited defects. Here we discovered a crystalline phase with quasi-long-range positional order for two-dimensional nanocrystal superlattice domains self-assembled at the liquid-air interface during droplet evaporation, using in situ time-resolved X-ray scattering along with rigorous theories on two dimensional crystal structures. Surprisingly, it was observed that drying these superlattice domains preserved only an orientational order but not a long-range positional order, also supported by quantitative analysis of transmission electron microscopy images.

Insertion of lattice strains into ordered LiNi0.5Mn1.5O4 spinel by mechanical stress: A comparison of perfect versus imperfect structures as a cathode for Li-ion batteries

NASA Astrophysics Data System (ADS)

Kozawa, Takahiro; Murakami, Takeshi; Naito, Makio

2016-07-01

The Ni-doped lithium manganese oxide, LiNi0.5Mn1.5O4, has received much attention as a cathode active material in high-energy lithium-ion batteries (LIBs). This active material has two different spinel structures depending on the ordering state of the Ni and Mn ions. The ordered LiNi0.5Mn1.5O4 spinel has an inferior cathode performance than the disordered phase because of its poor electronic conductivity. However, the ordered LiNi0.5Mn1.5O4 spinel possesses the potential advantage of avoiding dissolution of the Mn ion, which is an issue for the disordered spinel. The improvement of cathode performance is important for future applications. Here, we report a unique approach to improve the cathode performance of the ordered LiNi0.5Mn1.5O4 spinel. The mechanical treatment using an attrition-type mill successfully inserted lattice strains into the ordered LiNi0.5Mn1.5O4 spinel structure without a phase transformation to the disordered phase. The insertion of lattice strains by mechanical stresses provided an increased discharge capacity and a decreased charge transfer resistance. This limited crystal structure modification improved the cathode performance. The present work has the potential for application of the mechanically treated ordered LiNi0.5Mn1.5O4 spinel as a cathode for high-energy LIBs.

Nodal gap structure and order parameter symmetry of the unconventional superconductor UPt₃

DOE PAGES

Gannon, W. J.; Halperin, W. P.; Rastovski, C.; ...

2015-02-01

Spanning a broad range of physical systems, complex symmetry breaking is widely recognized as a hallmark of competing interactions. This is exemplified in superfluid ³He which has multiple thermodynamic phases with spin and orbital quantum numbers S = 1 and L = 1, that emerge on cooling from a nearly ferromagnetic Fermi liquid. The heavy fermion compound UPt₃ exhibits similar behavior clearly manifest in its multiple superconducting phases. However, consensus as to its order parameter symmetry has remained elusive. Our small angle neutron scattering measurements indicate a linear temperature dependence of the London penetration depth characteristic of nodal structure ofmore » the order parameter. Our theoretical analysis is consistent with assignment of its symmetry to an L = 3 odd parity state for which one of the three thermodynamic phases in non-zero magnetic field is chiral.« less

Nodal gap structure and order parameter symmetry of the unconventional superconductor UPt₃

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

Gannon, W. J.; Halperin, W. P.; Rastovski, C.

Spanning a broad range of physical systems, complex symmetry breaking is widely recognized as a hallmark of competing interactions. This is exemplified in superfluid ³He which has multiple thermodynamic phases with spin and orbital quantum numbers S = 1 and L = 1, that emerge on cooling from a nearly ferromagnetic Fermi liquid. The heavy fermion compound UPt₃ exhibits similar behavior clearly manifest in its multiple superconducting phases. However, consensus as to its order parameter symmetry has remained elusive. Our small angle neutron scattering measurements indicate a linear temperature dependence of the London penetration depth characteristic of nodal structure ofmore » the order parameter. Our theoretical analysis is consistent with assignment of its symmetry to an L = 3 odd parity state for which one of the three thermodynamic phases in non-zero magnetic field is chiral.« less

Simulation of Z(3) walls and string production via bubble nucleation in a quark-hadron transition

NASA Astrophysics Data System (ADS)

Gupta, Uma Shankar; Mohapatra, Ranjita K.; Srivastava, Ajit M.; Tiwari, Vivek K.

2010-10-01

We study the dynamics of confinement-deconfinement phase transition in the context of relativistic heavy-ion collisions within the framework of effective models for the Polyakov loop order parameter. We study the formation of Z(3) walls and associated strings in the initial transition from the confining (hadronic) phase to the deconfining [quark-gluon plasma (QGP)] phase via the so-called Kibble mechanism. Essential physics of the Kibble mechanism is contained in a sort of domain structure arising after any phase transition which represents random variation of the order parameter at distances beyond the typical correlation length. We implement this domain structure by using the Polyakov loop effective model with a first order phase transition and confine ourselves with temperature/time ranges so that the first order confinement-deconfinement transition proceeds via bubble nucleation, leading to a well defined domain structure. The formation of Z(3) walls and associated strings results from the coalescence of QGP bubbles expanding in the confining background. We investigate the evolution of the Z(3) wall and string network. We also calculate the energy density fluctuations associated with Z(3) wall network and strings which decay away after the temperature drops below the quark-hadron transition temperature during the expansion of QGP. We discuss evolution of these quantities with changing temperature via Bjorken’s hydrodynamical model and discuss possible experimental signatures resulting from the presence of Z(3) wall network and associate strings.

Simulation of Z(3) walls and string production via bubble nucleation in a quark-hadron transition

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

Gupta, Uma Shankar; Tiwari, Vivek K.; Mohapatra, Ranjita K.

2010-10-01

We study the dynamics of confinement-deconfinement phase transition in the context of relativistic heavy-ion collisions within the framework of effective models for the Polyakov loop order parameter. We study the formation of Z(3) walls and associated strings in the initial transition from the confining (hadronic) phase to the deconfining [quark-gluon plasma (QGP)] phase via the so-called Kibble mechanism. Essential physics of the Kibble mechanism is contained in a sort of domain structure arising after any phase transition which represents random variation of the order parameter at distances beyond the typical correlation length. We implement this domain structure by using themore » Polyakov loop effective model with a first order phase transition and confine ourselves with temperature/time ranges so that the first order confinement-deconfinement transition proceeds via bubble nucleation, leading to a well defined domain structure. The formation of Z(3) walls and associated strings results from the coalescence of QGP bubbles expanding in the confining background. We investigate the evolution of the Z(3) wall and string network. We also calculate the energy density fluctuations associated with Z(3) wall network and strings which decay away after the temperature drops below the quark-hadron transition temperature during the expansion of QGP. We discuss evolution of these quantities with changing temperature via Bjorken's hydrodynamical model and discuss possible experimental signatures resulting from the presence of Z(3) wall network and associate strings.« less

Heliconical smectic phases formed by achiral molecules

DOE PAGES

Abberley, Jordan P.; Killah, Ross; Walker, Rebecca; ...

2018-01-15

Chiral symmetry breaking in soft matter is a hot topic of current research. Recently, such a phenomenon was found in a fluidic phase showing orientational order of molecules - the nematic phase; although built of achiral molecules, the phase can exhibit structural chirality - average molecular direction follows a short-pitch helix. Here in this paper, we report a series of achiral asymmetric dimers with an odd number of atoms in the spacer, which form twisted structures in nematic as well as in lamellar phases. The tight pitch heliconical nematic (N TB) phase and heliconical tilted smectic C (SmC TB) phasemore » are formed. The formation of a variety of helical structures is accompanied by a gradual freezing of molecular rotation. In the lowest temperature smectic phase, HexI, the twist is expressed through the formation of hierarchical structure: nanoscale helices and mesoscopic helical filaments. The short-pitch helical structure in the smectic phases is confirmed by resonant X-ray measurements.« less

Heliconical smectic phases formed by achiral molecules

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

Abberley, Jordan P.; Killah, Ross; Walker, Rebecca

Chiral symmetry breaking in soft matter is a hot topic of current research. Recently, such a phenomenon was found in a fluidic phase showing orientational order of molecules - the nematic phase; although built of achiral molecules, the phase can exhibit structural chirality - average molecular direction follows a short-pitch helix. Here in this paper, we report a series of achiral asymmetric dimers with an odd number of atoms in the spacer, which form twisted structures in nematic as well as in lamellar phases. The tight pitch heliconical nematic (N TB) phase and heliconical tilted smectic C (SmC TB) phasemore » are formed. The formation of a variety of helical structures is accompanied by a gradual freezing of molecular rotation. In the lowest temperature smectic phase, HexI, the twist is expressed through the formation of hierarchical structure: nanoscale helices and mesoscopic helical filaments. The short-pitch helical structure in the smectic phases is confirmed by resonant X-ray measurements.« less

Diffusion paths formation for Cu{sup +} ions in superionic Cu{sub 6}PS{sub 5}I single crystals studied in terms of structural phase transition

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

Gagor, A.; Pietraszko, A.; Kaynts, D.

2005-11-15

In order to understand the structural transformations leading to high ionic conductivity of Cu{sup +} ions in Cu{sub 6}PS{sub 5}I argyrodite compound, the detailed structure analysis based on single-crystal X-ray diffraction has been performed. Below the phase transition at T{sub c}=(144-169)K Cu{sub 6}PS{sub 5}I belongs to monoclinic, ferroelastic phase (space group Cc) with ordered copper sublattice. Above T{sub c} delocalization of copper ions begins and crystal changes the symmetry to cubic superstructure with space group F-43c (a{sup '}=19.528A, z=32). Finally, above T{sub 1}=274K increasing disordering of the Cu{sup +} ions heightens the symmetry to F-43m (a=9.794A, z=4). In this work,more » the final structural model of two cubic phases is presented including the detailed temperature evolution of positions and site occupation factors of copper ions (R{sub 1}=0.0397 for F-43c phase, and 0.0245 for F-43m phase). Possible diffusion paths for the copper ions are represented by means of the atomic displacement factors and split model. The structural results coincide well with the previously reported non-Arrhenius behavior of conductivity and indicate significant change in conduction mechanism.« less

Localized states in the conserved Swift-Hohenberg equation with cubic nonlinearity

NASA Astrophysics Data System (ADS)

Thiele, Uwe; Archer, Andrew J.; Robbins, Mark J.; Gomez, Hector; Knobloch, Edgar

2013-04-01

The conserved Swift-Hohenberg equation with cubic nonlinearity provides the simplest microscopic description of the thermodynamic transition from a fluid state to a crystalline state. The resulting phase field crystal model describes a variety of spatially localized structures, in addition to different spatially extended periodic structures. The location of these structures in the temperature versus mean order parameter plane is determined using a combination of numerical continuation in one dimension and direct numerical simulation in two and three dimensions. Localized states are found in the region of thermodynamic coexistence between the homogeneous and structured phases, and may lie outside of the binodal for these states. The results are related to the phenomenon of slanted snaking but take the form of standard homoclinic snaking when the mean order parameter is plotted as a function of the chemical potential, and are expected to carry over to related models with a conserved order parameter.

Pressure induced phase transition and elastic properties of cerium mono-nitride (CeN)

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

Yaduvanshi, Namrata, E-mail: namrata-yaduvanshi@yahoo.com; Singh, Sadhna

2016-05-23

In the present paper, we have investigated the high-pressure structural phase transition and elastic properties of cerium mono-nitride. We studied theoretically the structural properties of this compound (CeN) by using the improved interaction potential model (IIPM) approach. This compound exhibits first order crystallographic phase transition from NaCl (B{sub 1}) to tetragonal (BCT) phase at 37 GPa. The phase transition pressures and associated volume collapse obtained from present potential model (IIPM) show a good agreement with available theoretical data.

In-field X-ray and neutron diffraction studies of re-entrant charge-ordering and field induced metastability in La0.175Pr0.45Ca0.375MnO3-δ

NASA Astrophysics Data System (ADS)

Sharma, Shivani; Shahee, Aga; Yadav, Poonam; da Silva, Ivan; Lalla, N. P.

2017-11-01

Low-temperature high-magnetic field (2 K, 8 T) (LTHM) powder X-ray diffraction (XRD) and time of flight powder neutron diffraction (NPD), low-temperature transmission electron microscopic (TEM), and resistivity and magnetization measurements have been carried out to investigate the re-entrant charge ordering (CO), field induced structural phase transitions, and metastability in phase-separated La0.175Pr0.45Ca0.375MnO3-δ (LPCMO). Low-temperature TEM and XRD studies reveal that on cooling under zero-field, paramagnetic Pnma phase transforms to P21/m CO antiferromagnetic (AFM) insulating phase below ˜233 K. Unlike reported literature, no structural signature of CO AFM P21/m to ferromagnetic (FM) Pnma phase-transition during cooling down to 2 K under zero-field was observed. However, the CO phase was found to undergo a re-entrant transition at ˜40 K. Neutron diffraction studies revealed a pseudo CE type spin arrangement of the observed CO phase. The low-temperature resistance, while cooled under zero-field, shows insulator to metal like transition below ˜105 K with minima at ˜25 K. On application of field, the CO P21/m phase was found to undergo field-induced transition to FM Pnma phase, which shows irreversibility on field removal below ˜40 K. Zero-field warming XRD and NPD studies reveal that field-induced FM Pnma phase is a metastable phase, which arise due to the arrest of kinetics of the first-order phase transition of FM Pnma to CO-AFM P21/m phase, below 40 K. Thus, a strong magneto-structural coupling is observed for this system. A field-temperature (H-T) phase-diagram has been constructed based on the LTHM-XRD, which matches very nicely with the reported H-T phase-diagram constructed based on magnetic measurements. Due to the occurrence of gradual growth of the re-entrant CO phase and the absence of a clear structural signature of phase-separation of CO-AFM P21/m and FM Pnma phases, the H-T minima in the phase-diagram of the present LPCMO sample has been attributed to the strengthening of AFM interaction during re-entrant CO transition and not to glass like "dynamic to frozen" transition.

Anomalous structural transition of confined hard squares.

PubMed

Gurin, Péter; Varga, Szabolcs; Odriozola, Gerardo

2016-11-01

Structural transitions are examined in quasi-one-dimensional systems of freely rotating hard squares, which are confined between two parallel walls. We find two competing phases: one is a fluid where the squares have two sides parallel to the walls, while the second one is a solidlike structure with a zigzag arrangement of the squares. Using transfer matrix method we show that the configuration space consists of subspaces of fluidlike and solidlike phases, which are connected with low probability microstates of mixed structures. The existence of these connecting states makes the thermodynamic quantities continuous and precludes the possibility of a true phase transition. However, thermodynamic functions indicate strong tendency for the phase transition and our replica exchange Monte Carlo simulation study detects several important markers of the first order phase transition. The distinction of a phase transition from a structural change is practically impossible with simulations and experiments in such systems like the confined hard squares.

Invar alloys: information from the study of iron meteorites.

NASA Astrophysics Data System (ADS)

Goldstein, J. I.; Williams, D. B.; Zhang, J.; Clarke, R.

The iron meteorites were slow cooled (<108years) in their asteroidal bodies and are useful as indicators of the phase transformations which occur in Fe-Ni alloys. In the invar composition range, the iron meteorites contain a cloudy zone structure composed of an ordered tetrataenite phase and a surrounding honeycomb phase either of gamma or alpha phase. This structure is the result of a spinodal reaction below 350°C. The Santa Catharina iron meteorite has the typical invar composition of 36 wt% Ni and its structure is entirely cloudy zone although some of the honeycomb phase has been oxidized by terrestrial corrosion. Invar alloys would contain such a cloudy zone structure if more time was available for cooling. A higher temperature spinodal in the Fe-Ni phase diagram may be operative in invar alloys but has not been observed in the structure of the iron meteorites.

Synthesis, structures, and phase transitions of barium bismuth iridium oxide perovskites Ba{sub 2}BiIrO{sub 6} and Ba{sub 3}BiIr{sub 2}O{sub 9}

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

Ling, Chris D., E-mail: c.ling@chem.usyd.edu.a; Bragg Institute, ANSTO, PMB 1, Menai 2234; Kennedy, Brendan J.

The Ba-Bi-Ir-O system is found to contain two distinct perovskite-type phases: a rock-salt ordered double perovskite Ba{sub 2}BiIrO{sub 6}; and a 6H-type hexagonal perovskite Ba{sub 3}BiIr{sub 2}O{sub 9}. Ba{sub 2}BiIrO{sub 6} undergoes a series of symmetry-lowering phase transitions on cooling Fm3-barm->R3-barc->12/m(C2/m)->I1-bar(P1-bar), all of which are second order except the rhombohedral->monoclinic one, which is first order. The monoclinic phase is only observed in a 2-phase rhombohedral+monoclinic regime. The transition and 2-phase region lie very close to 300 K, making the room-temperature X-ray diffraction patterns extremely complex and potentially explaining why Ba{sub 2}BiIrO{sub 6} had not previously been identified and reported. Amore » solid solution Ba{sub 2}Bi{sub 1+x}Ir{sub 1-x}O{sub 6}, analogous to Ba{sub 2}Bi{sub 1+x}Ru{sub 1-x}O{sub 6}, 0<=x<=2/3, was not observed. The 6H-type phase Ba{sub 3}BiIr{sub 2}O{sub 9} undergoes a clean second-order phase transition P6{sub 3}/mmc->C2/c at 750 K, unlike 6H-type Ba{sub 3}LaIr{sub 2}O{sub 9}, the P6{sub 3}/mmc structure of which is highly strained below {approx}750 K but fails to distort coherently to the monoclinic phase. - Graphical abstract: Structure of Ba{sub 3}BiIr{sub 2}O{sub 9} at 300 K. BiO{sub 6} octahedra are purple, IrO{sub 6} octahedra are gold, and Ba atoms are green. Thermal ellipsoids at 90% probability.« less

Coexistence of twisted and untwisted crystals: An impurity/structural order model with implications for agate patterns

USGS Publications Warehouse

Comer, J.; Ortoleva, P.

2007-01-01

Coexistence of twisted and untwisted crystals is explained via a model that accounts for the coupling of the entropic and energetic effects of impurities and a supra-lattice-scale structural order parameter. It is shown that twisted impure crystals can be in equilibrium with untwisted purer ones. The model explains how coexistence can occur in agates and other systems under hydrostatic stress. The model implies that untwisted crystals grown under one set of conditions could undergo a phase separation that, when accompanied by an imposed compositional gradient, leads to commonly observed, alternating bands of twisted and untwisted crystals and, when occurring in the absence of an external gradient, mossy patterns of crystal texture can emerge. This phenomenon is not related to anisotropic applied stress. Rather coexistence is a consequence of a compositional segregation/twist phase transition. Since twist coexistence is a compositional equilibrium, it arises from the exchange between bulk phases; hence, the detailed nature of the atomic structure within an interface between twisted and untwisted zones is not relevant. The approach places crystal-twist phenomena within the theory of order/disorder phase transitions.

Ab-initio study of pressure evolution of structural, mechanical and magnetic properties of cementite (Fe3C) phase

NASA Astrophysics Data System (ADS)

Gorai, S.; Ghosh, P. S.; Bhattacharya, C.; Arya, A.

2018-04-01

The pressure evolution of phase stability, structural and mechanical properties of Fe3C in ferro-magnetic (FM) and high pressure non magnetic (NM) phase is investigated from first principle calculations. The 2nd order FM to NM phase transition of Fe3C is identified around 60 GPa. Pressure (or density) variation of sound velocities from our ab-initio calculated single crystal elastic constants are determined to predict these parameters at Earth's outer core pressure.

Designing lipids for selective partitioning into liquid ordered membrane domains.

PubMed

Momin, Noor; Lee, Stacey; Gadok, Avinash K; Busch, David J; Bachand, George D; Hayden, Carl C; Stachowiak, Jeanne C; Sasaki, Darryl Y

2015-04-28

Self-organization of lipid molecules into specific membrane phases is key to the development of hierarchical molecular assemblies that mimic cellular structures. While the packing interaction of the lipid tails should provide the major driving force to direct lipid partitioning to ordered or disordered membrane domains, numerous examples show that the headgroup and spacer play important but undefined roles. We report here the development of several new biotinylated lipids that examine the role of spacer chemistry and structure on membrane phase partitioning. The new lipids were prepared with varying lengths of low molecular weight polyethylene glycol (EGn) spacers to examine how spacer hydrophilicity and length influence their partitioning behavior following binding with FITC-labeled streptavidin in liquid ordered (Lo) and liquid disordered (Ld) phase coexisting membranes. Partitioning coefficients (Kp Lo/Ld) of the biotinylated lipids were determined using fluorescence measurements in studies with giant unilamellar vesicles (GUVs). Compared against DPPE-biotin, DPPE-cap-biotin, and DSPE-PEG2000-biotin lipids, the new dipalmityl-EGn-biotin lipids exhibited markedly enhanced partitioning into liquid ordered domains, achieving Kp of up to 7.3 with a decaethylene glycol spacer (DP-EG10-biotin). We further demonstrated biological relevance of the lipids with selective partitioning to lipid raft-like domains observed in giant plasma membrane vesicles (GPMVs) derived from mammalian cells. Our results found that the spacer group not only plays a pivotal role for designing lipids with phase selectivity but may also influence the structural order of the domain assemblies.

Magnetic characteristics of polymorphic single crystal compounds DyIr2Si2

NASA Astrophysics Data System (ADS)

Uchima, Kiyoharu; Shigeoka, Toru; Uwatoko, Yoshiya

2018-05-01

We have confirmed that the tetragonal ternary compound DyIr2Si2 shows polymorphism; the ThCr2Si2-type structure as a low temperature phase (I-phase) and the CaBe2Ge2-type one as a high temperature phase (P-phase) exist. A comparative study on magnetic characteristics of the morphs was performed on the I- and P-phase single crystals in order to elucidate how magnetic properties are influenced by crystallographic symmetry. The magnetic behavior changes drastically depending on the structure. The DyIr2Si2(I) shows an antiferromagnetic ordering below TN = 30 K, additional magnetic transitions of T1 = 17 K and T2 = 10 K, and a strong uniaxial magnetic anisotropy with the easy [001] direction. The [001] magnetization shows four metamagnetic transitions at low temperatures. On the other hand, the DyIr2Si2(P) has comparatively low ordering temperature of TN1 = 9.4 K and an additional transition temperature of TN2 = 3.0 K, and exhibits an easy-plane magnetic anisotropy with the easy [110] direction. Two metamagnetic transitions appear in the basal plane magnetization processes. In both the morphs, the χ-T behavior suggests the existence of component-separated magnetic transitions. The ab-component of magnetic moments orders at the higher transition temperature TN1 for the P-phase compound, which is contrast to the I-phase behavior; the c-component orders firstly at TN. The crystalline electric field (CEF) analysis was made, and the difference in magnetic behaviors between both the morphs is explained by the CEF effects.

Monte Carlo Simulation Study of Atomic Structure of alnico Permanent Magnets

NASA Astrophysics Data System (ADS)

Nguyen, Manh Cuong; Wang, Cai-Zhuang; Ho, Kai-Ming

Lattice Monte Carlo simulation based on quinternary cluster expansion energy model is used to investigate nano-scale structure of alnico alloy, which is considered as a candidate material for rare-earth free high performance permanent magnets, especially for high or elevated temperature applications such as electric motor for vehicles. We observe phase decomposition of the master alnico alloy into FeCo-rich magnetic (α1) and NiAl-rich matrix (α2) phases. Concentrations of Fe and Co in α1 phase and Ni and Al in α2 phase are higher for lower annealing temperature. Ti is residing mostly in the α2 phase. The phase boundary between α1 and α2 phases are quite sharp with only few atomic layers. The α1 phase is in B2 ordering with Fe and Al occupying the α-site and Ni and Co occupying the β-site. The α2 phase is in L21 ordering with Al occupying the 4a-site. The phase composition profile again annealing temperature suggests that lower annealing temperature would improve the magnetism of α2 and diminish the magnetism of α2 phase, hence improve shape anisotropy of α1 phase rods and that of alnico.

The effect of thermal treatment on the organization of copper and nickel nanoclusters synthesized from the gas phase

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

Gafner, Yu. Ya., E-mail: ygafner@khsu.ru; Gafner, S. L.; Chepkasov, I. V.

2010-10-15

The condensation of 85000 Cu or Ni atoms from the high-temperature gas phase has been simulated by molecular dynamics with the tight binding potential. The efect of the subsequent thermal treatment on the shape and structure of synthesized particles was studied by simulating their gradual heating in a range of 100-1200 K. Some tendencies are revealed that are characteristic of the influence of heat treatment on the nanoparticles synthesized from the gas phase. It is concluded that short-term heating leads to significant ordering of the internal structure in 70% of agglomerated nanoparticles with the predominant formation of spherical shapes. Inmore » order to explain this result, the main mechanisms of cluster formation from the gas phase have been analyzed and it is found that the agglomeration temperature plays the main role in the formation of clusters with unified shape and structure. This opens the fundamental possibility of obtaining Cu and Ni nanoclusters with preset size, shape, and structure and, hence, predictable physical properties.« less

Mean-field study of correlation-induced antisymmetric spin-orbit coupling in a two-orbital honeycomb model

NASA Astrophysics Data System (ADS)

Hayami, Satoru; Kusunose, Hiroaki; Motome, Yukitoshi

2018-05-01

We investigate a two-orbital Hubbard model on a honeycomb structure, with a special focus on the antisymmetric spin-orbit coupling (ASOC) induced by symmetry breaking in the electronic degrees of freedom. By investigating the ground-state phase diagram by the mean-field approximation in addition to the analysis in the strong correlation limit, we obtain a variety of symmetry-broken phases that induce different types of effective ASOCs by breaking of spatial inversion symmetry. We find several unusual properties emergent from the ASOCs, such as a linear magnetoelectric effect in a spin-orbital ordered phase at 1/4 filling and a spin splitting in the band structure in charge ordered phases at 1/4 and 1/2 fillings. We also show that a staggered potential on the honeycomb structure leads to another type of ASOC, which gives rise to a valley splitting in the band structure at 1/2 filling. We discuss the experimental relevance of our results to candidate materials including transition metal dichalcogenides and trichalcogenides.

Magnetostructural phase transformations in Tb 1-x Mn 2

DOE PAGES

Zou, Junding; Paudyal, Durga; Liu, Jing; ...

2015-01-16

Magnetism and phase transformations in non-stoichiometric Tb 1-xMn 2 (x = 0.056, 0.039) have been studied as functions of temperature and magnetic field using magnetization, heat capacity, and X-ray powder diffraction measurements. Lowering the temperature, the compounds sequentially order ferrimagnetically and antiferromagnetically, and finally, exhibit spin reorientation transitions. Moreover, these structural distortions from room temperature cubic to low temperature rhombohedral structures occur at T N, and are accompanied by large volume changes reaching ~-1.27% and -1.42%, respectively. First principles electronic structure calculations confirm the phase transformation from the ferrimagnetic cubic structure to the antiferromagnetic rhombohedral structure in TbMn 2.

Pressure-induced quantum phase transition in the quantum antiferromagnet CsFeCl3

NASA Astrophysics Data System (ADS)

Hayashida, Shohei; Zaharko, Oksana; Kurita, Nobuyuki; Tanaka, Hidekazu; Hagihala, Masato; Soda, Minoru; Itoh, Shinichi; Uwatoko, Yoshiya; Masuda, Takatsugu

2018-04-01

We have studied the pressure-induced quantum phase transition in the singlet-ground-state antiferromagnet CsFeCl3. Neutron diffraction experiments under pressure evidence the magnetic long-range order at low temperatures. Magnetic structure analysis reveals a 120∘ structure with a propagation vector of kmag=(1 /3 ,1 /3 ,0 ) . The estimated critical exponent of the order parameter suggests that CsFeCl3 belongs to the universality class of U (1 ) ×Z2 symmetry which is expected to realize the chiral liquid state.

New Structured Laves Phase in the Mg-In-Ca System with Nontranslational Symmetry and Two Unit Cells

NASA Astrophysics Data System (ADS)

Xie, Hongbo; Pan, Hucheng; Ren, Yuping; Wang, Liqing; He, Yufeng; Qi, Xixi; Qin, Gaowu

2018-02-01

All of the A B2 Laves phases discovered so far satisfy the general crystalline structure characteristic of translational symmetry; however, we report here a new structured Laves phase directly precipitated in an aged Mg-In-Ca alloy by using aberration-corrected scanning transmission electron microscopy. The nanoprecipitate is determined to be a (Mg,In ) 2Ca phase, which has a C 14 Laves structure (hcp, space group: P 63/m m c , a =6.25 Å , c =10.31 Å ) but without any translational symmetry on the (0001) p basal plane. The (Mg,In ) 2Ca Laves phase contains two separate unit cells promoting the formation of five tiling patterns. The bonding of these patterns leads to the generation of the present Laves phase, followed by the Penrose geometrical rule. The orientation relationship between the Laves precipitate and Mg matrix is (0001) p//(0001) α and [11 ¯00 ] p//[112 ¯0 ] α . More specifically, in contrast to the traditional view that the third element would orderly replace other atoms in a manner of layer by layer on the close-packed (0001) L plane, the In atoms here have orderly occupied certain position of Mg atomic columns along the [0001] L zone axis. The finding would be interesting and important for understanding the formation mechanism of Laves phases, and even atom stacking behavior in condensed matter.

Quantum order, entanglement and localization in many-body systems

NASA Astrophysics Data System (ADS)

Khemani, Vedika

The interplay of disorder and interactions can have remarkable effects on the physics of quantum systems. A striking example is provided by the long conjectured--and recently confirmed--phenomenon of many-body localization. Many-body localized (MBL) phases violate foundational assumptions about ergodicity and thermalization in interacting systems, and represent a new frontier for non-equilibrium quantum statistical mechanics. We start with a study of the dynamical response of MBL phases to time-dependent perturbations. We find that that an asymptotically slow, local perturbation induces a highly non-local response, a surprising result for a localized insulator. A complementary calculation in the linear-response regime elucidates the structure of many-body resonances contributing to the dynamics of this phase. We then turn to a study of quantum order in MBL systems. It was shown that localization can allow novel high-temperature phases and phase transitions that are disallowed in equilibrium. We extend this idea of "localization protected order'' to the case of symmetry-protected topological phases and to the elucidation of phase structure in periodically driven Floquet systems. We show that Floquet systems can display nontrivial phases, some of which show a novel form of correlated spatiotemporal order and are absolutely stable to all generic perturbations. The next part of the thesis addresses the role of quantum entanglement, broadly speaking. Remarkably, it was shown that even highly-excited MBL eigenstates have low area-law entanglement. We exploit this feature to develop tensor-network based algorithms for efficiently computing and representing highly-excited MBL eigenstates. We then switch gears from disordered, localized systems and examine the entanglement Hamiltonian and its low energy spectrum from a statistical mechanical lens, particularly focusing on issues of universality and thermalization. We close with two miscellaneous results on topologically ordered phases. The first studies the nonequilibrium "Kibble-Zurek'' dynamics resulting from driving a system through a phase transition from a topologically ordered phase to a trivial one at a finite rate. The second shows that the four-state Potts model on the pyrochlore lattice exhibits a "Coulomb Phase'' characterized by three emergent gauge fields.

High pressure spectroscopic studies of phase transition in VO2

NASA Astrophysics Data System (ADS)

Basu, Raktima; Mishra, K. K.; Ravindran, T. R.; Dhara, Sandip

2018-04-01

Vanadium dioxide (VO2) exhibits a reversible first-order metal to insulator transition (MIT) at a technologically important temperature of 340K. A structural phase transition (SPT) from monoclinic M1 to rutile tetragonal R is also reported via another two intermediate phases of monoclinic M2 and triclinic T. Metastable monoclinic M2 phase of VO2 was synthesized by Mg doping in the vapour transport process. Raman spectroscopic measurements were carried out at high pressure on V1-xMgxO2 microrods. Two reversible structural phase transitions from monoclinic M2 to triclinic T at 1.6 GPa and T to monoclinic M1 at 3.2 GPa are observed and are explained by structural relaxation of the strained phases.

Pressure-induced structural transition in chalcopyrite ZnSiP 2

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

Bhadram, Venkata S.; Krishna, Lakshmi; Toberer, Eric S.

The pressure-dependent phase behavior of semiconducting chalcopyrite ZnSiP 2 was studied up to 30 GPa using in situ X-ray diffraction and Raman spectroscopy in a diamond-anvil cell. A structural phase transition to the rock salt type structure was observed between 27 and 30 GPa, which is accompanied by soft phonon mode behavior and simultaneous loss of Raman signal and optical transmission through the sample. The high-pressure rock salt type phase possesses cationic disorder as evident from broad features in the X-ray diffraction patterns. The behavior of the low-frequency Raman modes during compression establishes a two-stage, order-disorder phase transition mechanism. Themore » phase transition is partially reversible, and the parent chalcopyrite structure coexists with an amorphous phase upon slow decompression to ambient conditions.« less

Airflow-aligned helical nanofilament (B4) phase in topographic confinement

PubMed Central

Gim, Min-Jun; Kim, Hanim; Chen, Dong; Shen, Yongqiang; Yi, Youngwoo; Korblova, Eva; Walba, David M.; Clark, Noel A.; Yoon, Dong Ki

2016-01-01

We investigated a controlled helical nanofilament (HNF: B4) phase under topographic confinement with airflow that can induce a shear force and temperature gradient on the sample. The resulting orientation and ordering of the B4 phase in this combinational effort was directly investigated using microscopy. The structural freedom of the complex B7 phase, which is a higher temperature phase than the B4 phase, can result in relatively complex microscopic arrangements of HNFs compared with the B4 phase generated from the simple layer structure of the B2 phase. This interesting chiral/polar nanofilament behaviour offers new opportunities for further exploration of the exotic physical properties of the B4 phase. PMID:27384747

Unique Pressure Dependence of the Order-Disorder Transition Temperature of a Series of PEP-PDMS Diblock Copolymers

NASA Astrophysics Data System (ADS)

Mortensen, K.; Almdal, K.; Schwahn, D.; Frielinghaus, H.

1997-03-01

Studies of the phase behavior of polymer systems has proven that the sensitivity to fluctuations is much more distinct than originally anticipated based on theoretical arguments. In blends of homo-polymers, studies have revealed that fluctuations give rise to significant re-normalized critical behavior. It has been argued that the free volume causes an entropic contribution to the Flory-Huggins interaction parameter, \\chi, and is thereby responsible for the re-normalized behavior. In block copolymers fluctuations have even more pronounced effects, as it changes the second order critical point at f=0.5 to first order and additional complex phases are stabilized. Measurements of the structure factor S(q) of PEP-PDMS diblock copolymers have revealed unique character in the phase-diagram with re-entrant ordered structure. Moreover, an unexpected singularity in the conformational compressibility, as identified from the peak-position, q, is observed. In contrary to binary polymer blends, pressure does not affect the Ginzburg number.

Structural, thermodynamic, and electronic properties of Laves-phase NbMn2 from first principles, x-ray diffraction, and calorimetric experiments

NASA Astrophysics Data System (ADS)

Yan, X.; Chen, Xing-Qiu; Michor, H.; Wolf, W.; Witusiewicz, V. T.; Bauer, E.; Podloucky, R.; Rogl, P.

2018-03-01

By combining theoretical density functional theory (DFT) and experimental studies, structural and magnetic phase stabilities and electronic structural, elastic, and vibrational properties of the Laves-phase compound NbMn2 have been investigated for the C14, C15, and C36 crystal structures. At low temperatures C14 is the ground-state structure, with ferromagnetic and antiferromagnetic orderings being degenerate in energy. The degenerate spin configurations result in a rather large electronic density of states at Fermi energy for all magnetic cases, even for the spin-polarized DFT calculations. Based on the DFT-derived phonon dispersions and densities of states, temperature-dependent free energies were derived for the ferromagnetic and antiferromagnetic C14 phase, demonstrating that the spin-configuration degeneracy possibly exists up to finite temperatures. The heat of formation Δ298H0=-45.05 ±3.64 kJ (molf .u .NbMn2) -1 was extracted from drop isoperibolic calorimetry in a Ni bath. The DFT-derived enthalpy of formation of NbMn2 is in good agreement with the calorimetric measurements. Second-order elastic constants for NbMn2 as well as for related compounds were calculated.

The second-order differential phase contrast and its retrieval for imaging with x-ray Talbot interferometry.

PubMed

Yang, Yi; Tang, Xiangyang

2012-12-01

The x-ray differential phase contrast imaging implemented with the Talbot interferometry has recently been reported to be capable of providing tomographic images corresponding to attenuation-contrast, phase-contrast, and dark-field contrast, simultaneously, from a single set of projection data. The authors believe that, along with small-angle x-ray scattering, the second-order phase derivative Φ(") (s)(x) plays a role in the generation of dark-field contrast. In this paper, the authors derive the analytic formulae to characterize the contribution made by the second-order phase derivative to the dark-field contrast (namely, second-order differential phase contrast) and validate them via computer simulation study. By proposing a practical retrieval method, the authors investigate the potential of second-order differential phase contrast imaging for extensive applications. The theoretical derivation starts at assuming that the refractive index decrement of an object can be decomposed into δ = δ(s) + δ(f), where δ(f) corresponds to the object's fine structures and manifests itself in the dark-field contrast via small-angle scattering. Based on the paraxial Fresnel-Kirchhoff theory, the analytic formulae to characterize the contribution made by δ(s), which corresponds to the object's smooth structures, to the dark-field contrast are derived. Through computer simulation with specially designed numerical phantoms, an x-ray differential phase contrast imaging system implemented with the Talbot interferometry is utilized to evaluate and validate the derived formulae. The same imaging system is also utilized to evaluate and verify the capability of the proposed method to retrieve the second-order differential phase contrast for imaging, as well as its robustness over the dimension of detector cell and the number of steps in grating shifting. Both analytic formulae and computer simulations show that, in addition to small-angle scattering, the contrast generated by the second-order derivative is magnified substantially by the ratio of detector cell dimension over grating period, which plays a significant role in dark-field imaging implemented with the Talbot interferometry. The analytic formulae derived in this work to characterize the second-order differential phase contrast in the dark-field imaging implemented with the Talbot interferometry are of significance, which may initiate more activities in the research and development of x-ray differential phase contrast imaging for extensive preclinical and eventually clinical applications.

Magnetic and Structural Phase Transitions in Thulium under High Pressures and Low Temperatures

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

Vohra, Yogesh K.; Tsoi, Georgiy M.; Samudrala, Gopi K.

2017-10-01

The nature of 4f electrons in many rare earth metals and compounds may be broadly characterized as being either "localized" or "itinerant", and is held responsible for a wide range of physical and chemical properties. The pressure variable has a very dramatic effect on the electronic structure of rare earth metals which in turn drives a sequence of structural and magnetic transitions. We have carried out four-probe electrical resistance measurements on rare earth metal Thulium (Tm) under high pressures to 33 GPa and low temperatures to 10 K to monitor the magnetic ordering transition. These studies are complemented by anglemore » dispersive x-ray diffraction studies to monitor crystallographic phase transitions at high pressures and low temperatures. We observe an abrupt increase in magnetic ordering temperature in Tm at a pressure of 17 GPa on phase transition from ambient pressure hcp-phase to α-Sm phase transition. In addition, measured equation of state (EOS) at low temperatures show anomalously low thermal expansion coefficients likely linked to magnetic transitions.« less

Atomic scale imaging of competing polar states in a Ruddlesden-Popper layered oxide.

PubMed

Stone, Greg; Ophus, Colin; Birol, Turan; Ciston, Jim; Lee, Che-Hui; Wang, Ke; Fennie, Craig J; Schlom, Darrell G; Alem, Nasim; Gopalan, Venkatraman

2016-08-31

Layered complex oxides offer an unusually rich materials platform for emergent phenomena through many built-in design knobs such as varied topologies, chemical ordering schemes and geometric tuning of the structure. A multitude of polar phases are predicted to compete in Ruddlesden-Popper (RP), An+1BnO3n+1, thin films by tuning layer dimension (n) and strain; however, direct atomic-scale evidence for such competing states is currently absent. Using aberration-corrected scanning transmission electron microscopy with sub-Ångstrom resolution in Srn+1TinO3n+1 thin films, we demonstrate the coexistence of antiferroelectric, ferroelectric and new ordered and low-symmetry phases. We also directly image the atomic rumpling of the rock salt layer, a critical feature in RP structures that is responsible for the competing phases; exceptional quantitative agreement between electron microscopy and density functional theory is demonstrated. The study shows that layered topologies can enable multifunctionality through highly competitive phases exhibiting diverse phenomena in a single structure.

Atomic scale imaging of competing polar states in a Ruddlesden–Popper layered oxide

PubMed Central

Stone, Greg; Ophus, Colin; Birol, Turan; Ciston, Jim; Lee, Che-Hui; Wang, Ke; Fennie, Craig J.; Schlom, Darrell G.; Alem, Nasim; Gopalan, Venkatraman

2016-01-01

Layered complex oxides offer an unusually rich materials platform for emergent phenomena through many built-in design knobs such as varied topologies, chemical ordering schemes and geometric tuning of the structure. A multitude of polar phases are predicted to compete in Ruddlesden–Popper (RP), An+1BnO3n+1, thin films by tuning layer dimension (n) and strain; however, direct atomic-scale evidence for such competing states is currently absent. Using aberration-corrected scanning transmission electron microscopy with sub-Ångstrom resolution in Srn+1TinO3n+1 thin films, we demonstrate the coexistence of antiferroelectric, ferroelectric and new ordered and low-symmetry phases. We also directly image the atomic rumpling of the rock salt layer, a critical feature in RP structures that is responsible for the competing phases; exceptional quantitative agreement between electron microscopy and density functional theory is demonstrated. The study shows that layered topologies can enable multifunctionality through highly competitive phases exhibiting diverse phenomena in a single structure. PMID:27578622

Atomic scale imaging of competing polar states in a Ruddlesden-Popper layered oxide

NASA Astrophysics Data System (ADS)

Stone, Greg; Ophus, Colin; Birol, Turan; Ciston, Jim; Lee, Che-Hui; Wang, Ke; Fennie, Craig J.; Schlom, Darrell G.; Alem, Nasim; Gopalan, Venkatraman

2016-08-01

Layered complex oxides offer an unusually rich materials platform for emergent phenomena through many built-in design knobs such as varied topologies, chemical ordering schemes and geometric tuning of the structure. A multitude of polar phases are predicted to compete in Ruddlesden-Popper (RP), An+1BnO3n+1, thin films by tuning layer dimension (n) and strain; however, direct atomic-scale evidence for such competing states is currently absent. Using aberration-corrected scanning transmission electron microscopy with sub-Ångstrom resolution in Srn+1TinO3n+1 thin films, we demonstrate the coexistence of antiferroelectric, ferroelectric and new ordered and low-symmetry phases. We also directly image the atomic rumpling of the rock salt layer, a critical feature in RP structures that is responsible for the competing phases; exceptional quantitative agreement between electron microscopy and density functional theory is demonstrated. The study shows that layered topologies can enable multifunctionality through highly competitive phases exhibiting diverse phenomena in a single structure.

Phase separation and emergent structures in an active nematic fluid.

PubMed

Putzig, Elias; Baskaran, Aparna

2014-10-01

We consider a phenomenological continuum theory for an active nematic fluid and show that there exists a universal, model-independent instability which renders the homogeneous nematic state unstable to order fluctuations. Using numerical and analytic tools we show that, in the vicinity of a critical point, this instability leads to a phase-separated state in which the ordered regions form bands in which the direction of nematic order is perpendicular to the direction of the density gradient. We argue that the underlying mechanism that leads to this phase separation is a universal feature of active fluids of different symmetries.

A pseudo-3D approach based on electron backscatter diffraction and backscatter electron imaging to study the character of phase boundaries between Mg and long period stacking ordered phase in a Mg–2Y–Zn alloy

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

Afshar, Mehran, E-mail: m.afshar@mpie.de; Zaefferer, Stefan, E-mail: s.zaefferer@mpie.de

2015-03-15

In Mg–2 at.% Y–1 at.% Zn alloys, the LPSO (Long Period Stacking Ordered) phase is important to improve mechanical properties of the material. The aim of this paper is to present a study on the phase boundary character in these two-phase alloys. Using EBSD pattern analysis it was found that the 24R structure is the dominant LPSO phase structure in the current alloy. The phase boundary character between the Mg matrix and the LPSO phase was investigated using an improved pseudo-3D EBSD (electron backscatter diffraction) technique in combination with BSE or SE (backscatter or secondary electron) imaging. A large amountmore » of very low-angle phase boundaries was detected. The (0 0 0 2) plane in the Mg matrix which is parallel to the (0 0 0 24) plane in the LPSO phase was found to be the most frequent plane for these phase boundaries. This plane is supposed to be the habit plane of the eutectic co-solidification of the Mg matrix and the LPSO phase. - Highlights: • It is shown that for the investigated alloy the LPSO phase has mainly 24R crystal structure. • A new method is presented which allows accurate determination of the 5-parameter grain or phase boundary character. • It is found that the low-angle phase boundaries appearing in the alloy all have basal phase boundary planes.« less

The Ising model coupled to 2d orders

NASA Astrophysics Data System (ADS)

Glaser, Lisa

2018-04-01

In this article we make first steps in coupling matter to causal set theory in the path integral. We explore the case of the Ising model coupled to the 2d discrete Einstein Hilbert action, restricted to the 2d orders. We probe the phase diagram in terms of the Wick rotation parameter β and the Ising coupling j and find that the matter and the causal sets together give rise to an interesting phase structure. The couplings give rise to five different phases. The causal sets take on random or crystalline characteristics as described in Surya (2012 Class. Quantum Grav. 29 132001) and the Ising model can be correlated or uncorrelated on the random orders and correlated, uncorrelated or anti-correlated on the crystalline orders. We find that at least one new phase transition arises, in which the Ising spins push the causal set into the crystalline phase.

Vacancy structures and melting behavior in rock-salt GeSbTe

DOE PAGES

Zhang, Bin; Wang, Xue -Peng; Shen, Zhen -Ju; ...

2016-05-03

Ge-Sb-Te alloys have been widely used in optical/electrical memory storage. Because of the extremely fast crystalline-amorphous transition, they are also expected to play a vital role in next generation nonvolatile microelectronic memory devices. However, the distribution and structural properties of vacancies have been one of the key issues in determining the speed of melting (or amorphization), phase-stability, and heat-dissipation of rock-salt GeSbTe, which is crucial for its technological breakthrough in memory devices. Using spherical aberration-aberration corrected scanning transmission electron microscopy and atomic scale energy-dispersive X-ray mapping, we observe a new rock-salt structure with high-degree vacancy ordering (or layered-like ordering) atmore » an elevated temperature, which is a result of phase transition from the rock-salt phase with randomly distributed vacancies. First-principles calculations reveal that the phase transition is an energetically favored process. Furthermore, molecular dynamics studies suggest that the melting of the cubic rock-salt phases is initiated at the vacancies, which propagate to nearby regions. The observation of multi-rock-salt phases suggests another route for multi-level data storage using GeSbTe.« less

Vacancy Structures and Melting Behavior in Rock-Salt GeSbTe

PubMed Central

Zhang, Bin; Wang, Xue-Peng; Shen, Zhen-Ju; Li, Xian-Bin; Wang, Chuan-Shou; Chen, Yong-Jin; Li, Ji-Xue; Zhang, Jin-Xing; Zhang, Ze; Zhang, Sheng-Bai; Han, Xiao-Dong

2016-01-01

Ge-Sb-Te alloys have been widely used in optical/electrical memory storage. Because of the extremely fast crystalline-amorphous transition, they are also expected to play a vital role in next generation nonvolatile microelectronic memory devices. However, the distribution and structural properties of vacancies have been one of the key issues in determining the speed of melting (or amorphization), phase-stability, and heat-dissipation of rock-salt GeSbTe, which is crucial for its technological breakthrough in memory devices. Using spherical aberration-aberration corrected scanning transmission electron microscopy and atomic scale energy-dispersive X-ray mapping, we observe a new rock-salt structure with high-degree vacancy ordering (or layered-like ordering) at an elevated temperature, which is a result of phase transition from the rock-salt phase with randomly distributed vacancies. First-principles calculations reveal that the phase transition is an energetically favored process. Moreover, molecular dynamics studies suggest that the melting of the cubic rock-salt phases is initiated at the vacancies, which propagate to nearby regions. The observation of multi-rock-salt phases suggests another route for multi-level data storage using GeSbTe. PMID:27140674

In situ Studies of Phase Evolution in (Pr 1-x Nd x) 2 NiO 4 Electrodes with Various Interlayer Chemistries

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

Dogdibegovic, Emir; Alabri, Nawf Saif; Wright, Christopher J.

The interest in Pr2NiO4 (PNO) electrode stems from the necessity to develop active and stable oxygen electrodes (1-6) for solid oxide fuel cells (SOFCs) (7-9). PNO is known for its highly active nature (7,8,10), originating from its superior oxygen ion diffusion, surface exchange coefficient (2,7,9-11) and structural flexibility over a wide temperature region (from 500 to 900oC) (3,12). PNO electrode, however, does undergo structural evolution to form a higher order phase (Pr3Ni2O7) and Pr6O11 (PrOx) (8). The structural change has been a major concern because it possibly links with the performance degradation over long-term operation (7,8) Conventional x-ray diffraction (XRD)more » has been extensively used to investigate the structural evolution in nickelates in the form of powders or planar electrodes (8,10). This method has two major limitations due to its low flux and low resolution: (1) it might overlook the presence of additional phases in the system, which is especially true for praseodymium nickelates where XRD diffraction patterns of higher order phase(s) (e.g. Pr3Ni2O7) may overlap with the parent PNO phase, making quantification challenging (8); and (2) the quantification of phase evolution in electrochemically operated PNO electrode may show major structural change with almost 100% of the parent phase transition from the conventional XRD analysis, while the transmission electron microscopy (TEM) studies clearly show the regions of preserved PNO phase (7).« less

In situ Studies of Phase Evolution in (Pr1-xNdx)2NiO4 Electrodes with Various Interlayer Chemistries

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

Dogdibegovic, Emir; Alabri, Nawf S.; Wright, Christopher J.

2017-07-24

The interest in Pr2NiO4 (PNO) electrode stems from the necessity to develop active and stable oxygen electrodes (1-6) for solid oxide fuel cells (SOFCs) (7-9). PNO is known for its highly active nature (7,8,10), originating from its superior oxygen ion diffusion, surface exchange coefficient (2,7,9-11) and structural flexibility over a wide temperature region (from 500 to 900oC) (3,12). PNO electrode, however, does undergo structural evolution to form a higher order phase (Pr3Ni2O7) and Pr6O11 (PrOx) (8). The structural change has been a major concern because it possibly links with the performance degradation over long-term operation (7,8) Conventional x-ray diffraction (XRD)more » has been extensively used to investigate the structural evolution in nickelates in the form of powders or planar electrodes (8,10). This method has two major limitations due to its low flux and low resolution: (1) it might overlook the presence of additional phases in the system, which is especially true for praseodymium nickelates where XRD diffraction patterns of higher order phase(s) (e.g. Pr3Ni2O7) may overlap with the parent PNO phase, making quantification challenging (8); and (2) the quantification of phase evolution in electrochemically operated PNO electrode may show major structural change with almost 100% of the parent phase transition from the conventional XRD analysis, while the transmission electron microscopy (TEM) studies clearly show the regions of preserved PNO phase (7).« less

Structural Stability of Mathematical Models of National Economy

NASA Astrophysics Data System (ADS)

Ashimov, Abdykappar A.; Sultanov, Bahyt T.; Borovskiy, Yuriy V.; Adilov, Zheksenbek M.; Ashimov, Askar A.

2011-12-01

In the paper we test robustness of particular dynamic systems in a compact regions of a plane and a weak structural stability of one dynamic system of high order in a compact region of its phase space. The test was carried out based on the fundamental theory of dynamical systems on a plane and based on the conditions for weak structural stability of high order dynamic systems. A numerical algorithm for testing the weak structural stability of high order dynamic systems has been proposed. Based on this algorithm we assess the weak structural stability of one computable general equilibrium model.

Role of oxygen impurities in synthesis of iron mononitride thin films

NASA Astrophysics Data System (ADS)

Niti, Seema, Gupta, Mukul

2018-04-01

In this work we have studied iron mononitride (FeN) thin films. FeN is debated for its structure and often a mixed phase is obtained experimentally. Even in single phases of FeN obtain so far, an additional phase was always found even though its volume fraction was minimal. Such phases have been claimed to stem from impurities due to partial oxidation taking place during the growth. In order to study the nature of such impurities, we have deliberately introduced oxygen during the growth of FeN in a magnetron sputtering process. We found that the presence of oxygen tends to distort the tetrahedral symmetry as envisaged in the N K edge absorption spectra. The effect of oxygen impurities is subtler on the long range ordering due to formation of a disordered phase. Obtained results can be used to find the pathways to prepare a single phase FeN compound and thereafter to resolve the debate about its structure and the magnetic ground state.

Molecular theory of smectic ordering in liquid crystals with nanoscale segregation of different molecular fragments

NASA Astrophysics Data System (ADS)

Gorkunov, M. V.; Osipov, M. A.; Kapernaum, N.; Nonnenmacher, D.; Giesselmann, F.

2011-11-01

A molecular statistical theory of the smectic A phase is developed taking into account specific interactions between different molecular fragments which enables one to describe different microscopic scenario of the transition into the smectic phase. The effects of nanoscale segregation are described using molecular models with different combinations of attractive and repulsive sites. These models have been used to calculate numerically coefficients in the mean filed potential as functions of molecular model parameters and the period of the smectic structure. The same coefficients are calculated also for a conventional smectic with standard Gay-Berne interaction potential which does not promote the segregation. The free energy is minimized numerically to calculate the order parameters of the smectic A phases and to study the nature of the smectic transition in both systems. It has been found that in conventional materials the smectic order can be stabilized only when the orientational order is sufficiently high, In contrast, in materials with nanosegregation the smectic order develops mainly in the form of the orientational-translational wave while the nematic order parameter remains relatively small. Microscopic mechanisms of smectic ordering in both systems are discussed in detail, and the results for smectic order parameters are compared with experimental data for materials of various molecular structure.

Pressure-decoupled magnetic and structural transitions of the parent compound of iron-based 122 superconductors BaFe2As2

PubMed Central

Wu, J. J.; Lin, Jung-Fu; Wang, X. C.; Liu, Q. Q.; Zhu, J. L.; Xiao, Y. M.; Chow, P.; Jin, Changqing

2013-01-01

The recent discovery of iron ferropnictide superconductors has received intensive concern in connection with magnetically involved superconductors. Prominent features of ferropnictide superconductors are becoming apparent: the parent compounds exhibit an antiferromagnetic ordered spin density wave (SDW) state, the magnetic-phase transition is always accompanied by a crystal structural transition, and superconductivity can be induced by suppressing the SDW phase via either chemical doping or applied external pressure to the parent state. These features generated considerable interest in the interplay between magnetism and structure in chemically doped samples, showing crystal structure transitions always precede or coincide with magnetic transition. Pressure-tuned transition, on the other hand, would be more straightforward to superconducting mechanism studies because there are no disorder effects caused by chemical doping; however, remarkably little is known about the interplay in the parent compounds under controlled pressure due to the experimental challenge of in situ measuring both of magnetic and crystal structure evolution at high pressure and low temperatures. Here we show from combined synchrotron Mössbauer and X-ray diffraction at high pressures that the magnetic ordering surprisingly precedes the structural transition at high pressures in the parent compound BaFe2As2, in sharp contrast to the chemical-doping case. The results can be well understood in terms of the spin fluctuations in the emerging nematic phase before the long-range magnetic order that sheds light on understanding how the parent compound evolves from a SDW state to a superconducting phase, a key scientific inquiry of iron-based superconductors. PMID:24101468

The Influence of Ionic Environment and Histone Tails on Columnar Order of Nucleosome Core Particles

PubMed Central

Berezhnoy, Nikolay V.; Liu, Ying; Allahverdi, Abdollah; Yang, Renliang; Su, Chun-Jen; Liu, Chuan-Fa; Korolev, Nikolay; Nordenskiöld, Lars

2016-01-01

The nucleosome core particle (NCP) is the basic building block of chromatin. Nucleosome-nucleosome interactions are instrumental in chromatin compaction, and understanding NCP self-assembly is important for understanding chromatin structure and dynamics. Recombinant NCPs aggregated by multivalent cations form various ordered phases that can be studied by x-ray diffraction (small-angle x-ray scattering). In this work, the effects on the supramolecular structure of aggregated NCPs due to lysine histone H4 tail acetylations, histone H2A mutations (neutralizing the acidic patch of the histone octamer), and the removal of histone tails were investigated. The formation of ordered mainly hexagonal columnar NCP phases is in agreement with earlier studies; however, the highly homogeneous recombinant NCP systems used in this work display a more compact packing. The long-range order of the NCP columnar phase was found to be abolished or reduced by acetylation of the H4 tails, acidic patch neutralization, and removal of the H3 and H2B tails. Loss of nucleosome stacking upon removal of the H3 tails in combination with other tails was observed. In the absence of the H2A tails, the formation of an unknown highly ordered phase was observed. PMID:27119633

Determination of the structural phase and octahedral rotation angle in halide perovskites

DOE PAGES

dos Reis, Roberto; Yang, Hao; Ophus, Colin; ...

2018-02-12

A key to the unique combination of electronic and optical properties in halide perovskite materials lies in their rich structural complexity. However, their radiation sensitive nature limits nanoscale structural characterization requiring dose efficient microscopic techniques in order to determine their structures precisely. In this work, we determine the space-group and directly image the Br halide sites of CsPbBr 3, a promising material for optoelectronic applications. Based on the symmetry of high-order Laue zone reflections of convergent-beam electron diffraction, we identify the tetragonal (I4/mcm) structural phase of CsPbBr 3 at cryogenic temperature. Electron ptychography provides a highly sensitive phase contrast measurementmore » of the halide positions under low electron-dose conditions, enabling imaging of the elongated Br sites originating from the out-of-phase octahedral rotation viewed along the [001] direction of I4/mcm persisting at room temperature. The measurement of these features and comparison with simulations yield an octahedral rotation angle of 6.5°(±1.5°). Finally, the approach demonstrated here opens up opportunities for understanding the atomic scale structural phenomena applying advanced characterization tools on a wide range of radiation sensitive halide-based all-inorganic and hybrid organic-inorganic perovskites.« less

Structure and Dynamics of Freely Suspended Liquid Crystals

NASA Technical Reports Server (NTRS)

Clark, Noel A.

2004-01-01

Smectic liquid crystals are phases of rod shaped molecules organized into one dimensionally (1 D) periodic arrays of layers, each layer being between one and two molecular lengths thick. In the least ordered smectic phases, the smectics A and C, each layer is a two dimensional (2D) liquid. Additionally there are a variety of more ordered smectic phases having hexatic short range translational order or 2D crystalline or quasi long range translational order within the layers. The inherent fluid-layer structure and low vapor pressure of smectic liquid crystals enables the long term stabilization of freely suspended, single component, layered fluid films as thin as 30A, a single molecular layer. The layering forces the films to be an integral number of smectic layers thick, quantizing their thickness in layer units and forcing a film of a particular number of layers to be physically homogeneous with respect to its layer structure over its entire area. Optical reflectivity enables the precise determination of the number of layers. These ultrathin freely suspended liquid crystal films are structures of fundamental interest in condensed matter and fluid physics. They are the thinnest known stable fluid structures and have the largest surface-to-volume ratio of any stable fluid preparation, making them ideal for the study of the effects of reduced dimensionality on phase behavior and on fluctuation and interface phenomena. Their low vapor pressure and quantized thickness enable the effective use of microgravity to extend the study of basic capillary phenomena to ultrathin fluid films. Freely suspended films have been a wellspring of new LC physics. They have been used to provide unique experimental conditions for the study of condensed phase transitions in two dimensions. They are the only system in which the hexatic has been unambiguously identified as a phase of matter, and the only physical system in which fluctuations of a 2D XY system and Kosterlitz Thouless phase transition has been observed and 2D XY quasi long range order verified. Smectic films have enabled the precise determination of smectic layer electron density and positional fluctuation profiles and have been used to show that the interlayer interactions in antiferroelectric tilted smectics do not extend significantly beyond nearest neighbors. Freely suspended films played a pivotal role in the recent discovery of macroscopic chiral-polar ordering in fluids of achiral molecules. The interactions which are operative in liquid crystals are generally weak in comparison to those in crystalline phases, leading to the facile manipulation of the order in liquid crystals by external agents such as applied fields and surfaces. Effects arising from weak ordering are significantly enhanced in ultrathin free films and filaments, in which the intermolecular coupling is effectively further reduced by loss of neighbors. Over the past four years this research, which we now detail, has produced a host of exciting new discoveries and unexpected results, maintaining the study of freely suspended liquid crystal structures as one of most exciting and fruitful areas of complex fluid physics. In addition, a class of experiments on the behavior of 1D interfaces in 2D films have been pursued with results that point to potentially quite interesting effects in microgravity.

Order-disorder antiferroelectric phase transition in a hybrid inorganic-organic framework with the perovskite architecture.

PubMed

Jain, Prashant; Dalal, Naresh S; Toby, Brian H; Kroto, Harold W; Cheetham, Anthony K

2008-08-13

[(CH3)2NH2]Zn(HCOO)3, 1, adopts a structure that is analogous to that of a traditional perovskite, ABX3, with A = [(CH3)2NH2], B = Zn, and X = HCOO. The hydrogen atoms of the dimethyl ammonium cation, which hydrogen bond to oxygen atoms of the formate framework, are disordered at room temperature. X-ray powder diffraction, dielectric constant, and specific heat data show that 1 undergoes an order-disorder phase transition on cooling below 156 K. We present evidence that this is a classical paraelectric to antiferroelectric phase transition that is driven by ordering of the hydrogen atoms. This sort of electrical ordering associated with order-disorder phase transition is unprecedented in hybrid frameworks and opens up an exciting new direction in rational synthetic strategies to create extended hybrid networks for applications in ferroic-related fields.

Structural changes concurrent with ferromagnetic transition

NASA Astrophysics Data System (ADS)

Yang, Sen; Bao, Hui-Xin; Zhou, Chao; Wang, Yu; Ren, Xiao-Bing; Song, Xiao-Ping; Yoshitaka, Matsushita; Yoshio, Katsuya; Masahiko, Tanaka; Keisuke, Kobayashi

2013-04-01

Ferromagnetic transition has generally been considered to involve only an ordering of magnetic moment with no change in the host crystal structure or symmetry, as evidenced by a wealth of crystal structure data from conventional X-ray diffractometry (XRD). However, the existence of magnetostriction in all known ferromagnetic systems indicates that the magnetic moment is coupled to the crystal lattice; hence there is a possibility that magnetic ordering may cause a change in crystal structure. With the development of high-resolution synchrotron XRD, more and more magnetic transitions have been found to be accompanied by simultaneous structural changes. In this article, we review our recent progress in understanding the structural change at a ferromagnetic transition, including synchrotron XRD evidence of structural changes at the ferromagnetic transition, a phenomenological theory of crystal structure changes accompanying ferromagnetic transitions, new insight into magnetic morphotropic phase boundaries (MPB) and so on. Two intriguing implications of non-centric symmetry in the ferromagnetic phase and the first-order nature of ferromagnetic transition are also discussed here. In short, this review is intended to give a self-consistent and logical account of structural change occurring simultaneously with a ferromagnetic transition, which may provide new insight for developing highly magneto-responsive materials.

High-temperature structural phase transitions in neighborite: a high-resolution neutron powder diffraction investigation

NASA Astrophysics Data System (ADS)

Knight, Kevin S.; Price, G. David; Stuart, John A.; Wood, Ian G.

2015-01-01

The nature of the apparently continuous structural phase transition at 1,049 K in the perovskite-structured, MgSiO3 isomorph, neighborite (NaMgF3), from the orthorhombic ( Pbnm) hettotype phase to the cubic () aristotype structure, has been re-investigated using high-resolution, time-of-flight neutron powder diffraction. Using data collected at 1 K intervals close to the nominal phase transition temperature, the temperature dependence of the intensities of superlattice reflections at the M point and the R point of the pseudocubic Brillouin zone indicate the existence of a new intermediate tetragonal phase in space group P4/ mbm, with a narrow phase field extending from ~1,046.5 to ~1,048.5 K, at ambient pressure. Group theoretical analysis shows that the structural transitions identified in this study, Pbnm- P4/ mbm, and P4/ mbm-, are permitted to be second order. The observation of the tetragonal phase resolves the longstanding issue of why the high-temperature phase transition, previously identified as Pbnm-, and which would be expected to be first order under Landau theory, is in fact found to be continuous. Analysis of the pseudocubic shear strain shows it to vary with a critical exponent of 0.5 implying that the phase transition from Pbnm to P4/ mbm is tricritical in character. The large librational modes that exist in the MgF6 octahedron at high temperature, and the use of Gaussian probability density functions to describe atomic displacements, result in apparent bond shortening in the Mg-F distances, making mode amplitude determination an unreliable method for determination of the critical exponent from internal coordinates. Crystal structures are reported for the three phases of NaMgF3 at 1,033 K ( Pbnm), 1,047 K ( P4/ mbm) and 1,049 K ().

Orientational order in smectic liquid-crystalline phases of amphiphilic diols

NASA Astrophysics Data System (ADS)

Giesselmann, Frank; Germer, Roland; Saipa, Alexander

2005-07-01

The thermotropic smectic phases of amphiphilic 2-(trans-4-n-alkylcyclohexyl)-propane-1,3-diols were investigated by means of small- and wide-angle x-ray scattering and values of the smectic (bi-)layer spacing, the orientational order parameters ⟨P2⟩ and ⟨P4⟩, the orientational distribution function as well as the intralayer correlation length were extracted from the scattering profiles. The results for the octyl homolog indicate that these smectic phases combine a very high degree of smectic one-dimensional-translational order with remarkably low orientational order, the order parameter of which (⟨P2⟩≈0.56) is far below those values typically found in nonamphiphilic smectics. This combination, quite exceptional in thermotropic smectics, most likely originates from the intermolecular hydrogen bonding between the terminal diol groups which seems to be the specific driving force in the formation of the thermotropic smectic structure in these amphiphiles and leads to a type of microphase segregation. Even in the absence of a solvent, the liquid-crystalline ordering of the amphiphilic mesogens comes close to the structure of the so-called neat soaps, found in lyotropic liquid crystals.

Unusual structural phase transition in [N(C2H5)4][N(CH3)4][ZnBr4

NASA Astrophysics Data System (ADS)

Krawczyk, Monika K.; Ingram, Adam; Cach, Ryszard; Czapla, Zbigniew; Czupiński, Olaf; Dacko, Sławomir; Staniorowski, Piotr

2018-04-01

The new hybrid organic-inorganic crystal [N(C2H5)4][N(CH3)4][ZnBr4] was grown and its physical properties and structural phase transition are presented. On the basis of thermal analysis (DSC (differential scanning calorimetry), DTA (differential thermal analysis), DTG), X-ray structural, dilatometric and dielectric studies as well as optical observation, the reversible first-order phase transition at 490/488 K on heating and cooling run, respectively, has been found. An appearance of domain structure of ferroelastic type gives evidence for an untypical lowering of crystal symmetry during the phase transition. At room temperature, the satisfying crystal structure solution was found in the tetragonal system, in the P?21m space group.

Fundamental aspects of the structural and electrolyte properties of Li2OHCl from simulations and experiment

NASA Astrophysics Data System (ADS)

Howard, Jason; Hood, Zachary D.; Holzwarth, N. A. W.

2017-12-01

Solid-state electrolytes that are compatible with high-capacity electrodes are expected to enable the next generation of batteries. As a promising example, Li2OHCl was reported to have good ionic conductivity and to be compatible with a lithium metal anode even at temperatures above 100 ∘C . In this work, we explore the fundamental properties of Li2OHCl by comparing simulations and experiments. Using calculations based on density functional theory, including both static and dynamic contributions through the quasiharmonic approximation, we model a tetragonal ground state, which is not observed experimentally. An ordered orthorhombic low-temperature phase was also simulated, agreeing with experimental structural analysis of the pristine electrolyte at room temperature. In addition, comparison of the ordered structures with simulations of the disordered cubic phase provide insight into the mechanisms associated with the experimentally observed abrupt increase in ionic conductivity as the system changes from its ordered orthorhombic to its disordered cubic phase. A large Haven ratio for the disordered cubic phase is inferred from the computed tracer diffusion coefficient and measured ionic conductivity, suggesting highly correlated motions of the mobile Li ions in the cubic phase of Li2OHCl . We find that the OH bond orientations participate in gating the Li ion motions which might partially explain the predicted Li-Li correlations.

Phase investigation in Pt supported off-stoichiometric iron-platinum thin films

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

Gupta, Rekha; Medwal, Rohit; Annapoorni, S., E-mail: annapoornis@yahoo.co.in

2013-10-15

Graphical abstract: - Highlights: • Low temperature FePt L1{sub 0} phase transformation using Pt/Fe{sub 3}Pt/Pt structure. • Temperature dependent FCC to FCT phase investigation using Rietveld refinement. • Estimation of soft and hard ferromagnetic contribution from demagnetization curve. • Interlayer diffusion and stoichiometry conformation of L1{sub 0} phase using RBS. • Correlation of structural, magnetic and RBS studies were successfully understood. - Abstract: The structural and magnetic phase transformation of Pt/Fe{sub 3}Pt/Pt films on Si <1 0 0> substrates prepared by DC magnetron sputtering is investigated as a function of annealing temperature. Pt diffusion driven low temperature phase transformation frommore » A1 to L1{sub 0} phase is achieved at 300 °C, attaining a very high coercivity of 9 kOe. At 300 °C, 85% L1{sub 0} phase transformation is observed using the X-ray diffraction profile fitting. The estimated phase content is also further verified by fitting the demagnetization curve. The underlayer promotes the ordering at lower temperature while overlayer induces growth along (0 0 1) preferred orientation. Rutherford back scattering study reveals interlayer diffusion and confirms the desired stoichiometry for L1{sub 0} phase. The presence of Pt under-overlayer provides the Pt source and further facilitates the Pt diffusion, which makes it effective in promoting the phase ordering at a lower temperature.« less

Theoretical study of orbital ordering induced structural phase transition in iron pnictides

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

Jena, Sushree Sangita, E-mail: sushree@iopb.res.in; Rout, G. C., E-mail: gcr@iopb.res.in; Panda, S. K., E-mail: skp@iopb.res.in

2016-05-06

We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to anisotropy of the d{sub xz} and d{sub yz} orbitals in the xy plane, orbital ordering makes the orthorhombic structure more favorable and thus inducing the SPT. We consider a one band model Hamiltonian consisting of first and second-nearest-neighbor hopping of the electrons. We introduce Jahn-Tellar (JT) distortion in the system arising due to the orbital ordering present in this system. We calculate the electron Green’s function by using Zuvareb’s Green’s function technique and hence calculate an expression for the temperaturemore » dependent lattice strain which is computed numerically and self-consistently. The temperature dependent electron specific heat is calculated by minimizing the free energy of the system. The lattice strain is studied by varying the JT coupling and elastic constant of the system. The structural anomaly is studied through the electron occupation number and the specific heat by varying the physical parameters like JT coupling, lattice constant, chemical potential and hopping integrals of the system.« less

Broadband dynamic phase matching of high-order harmonic generation by a high-peak-power soliton pump field in a gas-filled hollow photonic-crystal fiber.

PubMed

Serebryannikov, Evgenii E; von der Linde, Dietrich; Zheltikov, Aleksei M

2008-05-01

Hollow-core photonic-crystal fibers are shown to enable dynamically phase-matched high-order harmonic generation by a gigawatt soliton pump field. With a careful design of the waveguide structure and an appropriate choice of input-pulse and gas parameters, a remarkably broadband phase matching can be achieved for a soliton pump field and a large group of optical harmonics in the soft-x-ray-extreme-ultraviolet spectral range.

Pressure-induced Lifshitz and structural transitions in NbAs and TaAs: experiments and theory

NASA Astrophysics Data System (ADS)

Nath Gupta, Satyendra; Singh, Anjali; Pal, Koushik; Muthu, D. V. S.; Shekhar, C.; Elghazali, Moaz A.; Naumov, Pavel G.; Medvedev, Sergey A.; Felser, C.; Waghmare, U. V.; Sood, A. K.

2018-05-01

High pressure Raman, resistivity and synchrotron x-ray diffraction studies on Weyl semimetals NbAs and TaAs have been carried out along with density functional theoretical (DFT) analysis to explain pressure induced structural and electronic topological phase transitions. The frequencies of first order Raman modes harden with increasing pressure, exhibiting a slope change at GPa for NbAs and GPa for TaAs. The resistivities of NbAs and TaAs exhibit a minimum at pressures close to these transition pressures and also a change in the bulk modulus is observed. Our first-principles calculations reveal that the transition is associated with an electronic Lifshitz transition at for NbAs while it is a structural phase transition from body centered tetragonal to hexagonal phase at for TaAs. Further, our DFT calculations show a structural phase transition at 24 GPa from body centered tetragonal phase to hexagonal phase.

Cation ordering and effect of biaxial strain in double perovskite CsRbCaZnCl 6

DOE PAGES

Pilania, G.; Uberuaga, B. P.

2015-03-19

Here, we investigate the electronic structure, energetics of cation ordering, and effect of biaxial strain on double perovskite CsRbCaZnCl 6 using first-principles calculations based on density functional theory. The two constituents (i.e., CsCaCl 3 and RbZnCl 3) forming the double perovskite exhibit a stark contrast. While CsCaCl 3 is known to exist in a cubic perovskite structure and does not show any epitaxial strain induced phase transitions within an experimentally accessible range of compressive strains, RbZnCl 3 is thermodynamically unstable in the perovskite phase and exhibits ultra-sensitive response at small epitaxial strains if constrained in the perovskite phase. We showmore » that combining the two compositions in a double perovskite structure not only improves overall stability but also the strain-polarization coupling of the material. Our calculations predict a ground state with P4/nmm space group for the double perovskite, where A-site cations (i.e., Cs and Rb) are layer-ordered and B-site cations (i.e., Ca and Zn) prefer a rocksalt type ordering. The electronic structure and bandgap in this system are shown to be quite sensitive to the B-site cation ordering and is minimally affected by the ordering of A-site cations. We find that at experimentally accessible compressive strains CsRbCaZnCl 6 can be phase transformed from its paraelectric ground state to an antiferroelectric state, where Zn atoms contribute predominantly to the polarization. Furthermore, both energy difference and activation barrier for a transformation between this antiferroelectric state and the corresponding ferroelectric configuration are predicted to be small. As a result, the computational approach presented here opens a new pathway towards a rational design of novel double perovskites with improved strain response and functionalities.« less

Crystal structures of η''-Cu3+xSi and η'''-Cu3+xSi.

PubMed

Corrêa, Cinthia Antunes; Perez, Olivier; Kopeček, Jaromír; Brázda, Petr; Klementová, Mariana; Palatinus, Lukáš

2017-08-01

The binary phase diagram of Cu-Si is unexpectedly complex in the vicinity of Cu 3+x Si. The low-temperature region contains three closely related incommensurately modulated phases denoted, in order of increasing temperature of stability, η''', η'' and η'. The structure analysis of η' has been reported previously [Palatinus et al. (2011). Inorg. Chem. 50, 3743]. Here the structure model for the phases η'' and η''' is reported. The structures could be solved in superspace, but no superspace structure model could be constructed due to the complexity of the modulation functions. Therefore, the structures were described in a supercell approximation, which involved a 4 × 4 × 3 supercell for the η'' phase and a 14 × 14 × 3 supercell for the η''' phase. Both structures are very similar and differ only by a subtle symmetry lowering from η'' to η'''. A comparison of the structure models of η'' and η''' with the reported structure of η' suggests that the reported structure model of η' contains an incorrect assignment of atomic types.

Magnetic analytic bond-order potential for modeling the different phases of Mn at zero Kelvin

NASA Astrophysics Data System (ADS)

Drain, John F.; Drautz, Ralf; Pettifor, D. G.

2014-04-01

It is known that while group VII 4d Tc and 5d Re have hexagonally close-packed (hcp) ground states, 3d Mn adopts a complex χ-phase ground state, exhibiting complex noncollinear magnetic ordering. Density functional theory (DFT) calculations have shown that without magnetism, the χ phase is still the ground state of Mn implying that magnetism and the resultant atomic-size difference between large- and small-moment atoms are not the critical factors, as is commonly believed, in driving the anomalous stability of the χ phase over hcp. Using a canonical tight-binding (TB) model, it is found that for a more than half-filled d band, while harder potentials stabilize close-packed hcp, a softer potential stabilizes the more open χ phase. By analogy with the structural trend from open to close-packed phases down the group IV elements, the anomalous stability of the χ phase in Mn is shown to be due to 3d valent Mn lacking d states in the core which leads to an effectively softer atomic repulsion between the atoms than in 4d Tc and 5d Re. Subsequently, an analytic bond-order potential (BOP) is developed to investigate the structural and magnetic properties of elemental Mn at 0 K. It is derived within BOP theory directly from a new short-ranged orthogonal d-valent TB model of Mn, the parameters of which are fitted to reproduce the DFT binding energy curves of the four experimentally observed phases of Mn, namely, α, β, γ, δ, and ɛ-Mn. Not only does the BOP reproduce qualitatively the DFT binding energy curves of the five different structure types, it also predicts the complex collinear antiferromagnetic (AFM) ordering in α-Mn, the ferrimagnetic ordering in β-Mn, and the AFM ordering in γ-, δ-, and ɛ-Mn that are found by DFT. A BOP expansion including 14 moments is sufficiently converged to reproduce most of the properties of the TB model with the exception of the elastic shear constants, which require further moments. The current TB model, however, predicts values of the shear moduli and the vacancy formation energies that are approximately a factor of 2 too small, so that a future more realistic model for MD simulations will require these properties to be included from the outset in the fitting database.

Ice polyamorphism in the minimal Mercedes-Benz model of water.

PubMed

Cartwright, Julyan H E; Piro, Oreste; Sánchez, Pedro A; Sintes, Tomás

2012-12-28

We investigate ice polyamorphism in the context of the two-dimensional Mercedes-Benz model of water. We find a first-order phase transition between a crystalline phase and a high-density amorphous phase. Furthermore, we find a reversible transformation between two amorphous structures of high and low density; however, we find this to be a continuous and not an abrupt transition, as the low-density amorphous phase does not show structural stability. We discuss the origin of this behavior and its implications with regard to the minimal generic modeling of polyamorphism.

Ice polyamorphism in the minimal Mercedes-Benz model of water

NASA Astrophysics Data System (ADS)

Cartwright, Julyan H. E.; Piro, Oreste; Sánchez, Pedro A.; Sintes, Tomás

2012-12-01

We investigate ice polyamorphism in the context of the two-dimensional Mercedes-Benz model of water. We find a first-order phase transition between a crystalline phase and a high-density amorphous phase. Furthermore, we find a reversible transformation between two amorphous structures of high and low density; however, we find this to be a continuous and not an abrupt transition, as the low-density amorphous phase does not show structural stability. We discuss the origin of this behavior and its implications with regard to the minimal generic modeling of polyamorphism.

A new phase of ThC at high pressure predicted from a first-principles study

NASA Astrophysics Data System (ADS)

Guo, Yongliang; Qiu, Wujie; Ke, Xuezhi; Huai, Ping; Cheng, Cheng; Han, Han; Ren, Cuilan; Zhu, Zhiyuan

2015-08-01

The phase transition of thorium monocarbide (ThC) at high pressure has been studied by means of density functional theory. Through structure search, a new phase with space group P 4 / nmm has been predicted. The calculated phonons demonstrate that this new phase and the previous B2 phase are dynamically stable as the external pressure is greater than 60 GPa and 120 GPa, respectively. The transformation from B1 to P 4 / nmm is predicted to be a first-order transition, while that from P 4 / nmm to B2 is found to be a second-order transition.

Field dependence of the magnetic correlations of the frustrated magnet SrDy 2 O 4

DOE PAGES

Gauthier, N.; Fennell, A.; Prévost, B.; ...

2017-05-30

Tmore » he frustrated magnet SrDy 2 O 4 exhibits a field-induced phase with a magnetization plateau at 1 / 3 of the saturation value for magnetic fields applied along the b axis. We report here a neutron scattering study of the nature and symmetry of the magnetic order in this field-induced phase. Below ≈ 0.5 K, there are strong hysteretic effects, and the order is short- or long-ranged for zero-field and field cooling, respectively. We find that the long-range ordered magnetic structure within the zigzag chains is identical to that expected for the one-dimensional axial next-nearest neighbor Ising (ANNNI) model in longitudinal fields. he long-range ordered structure in field contrasts with the short-range order found at zero field, and is most likely reached through enhanced quantum fluctuations with increasing fields.« less

Field dependence of the magnetic correlations of the frustrated magnet SrDy2O4

NASA Astrophysics Data System (ADS)

Gauthier, N.; Fennell, A.; Prévost, B.; Désilets-Benoit, A.; Dabkowska, H. A.; Zaharko, O.; Frontzek, M.; Sibille, R.; Bianchi, A. D.; Kenzelmann, M.

2017-05-01

The frustrated magnet SrDy2O4 exhibits a field-induced phase with a magnetization plateau at 1 /3 of the saturation value for magnetic fields applied along the b axis. We report here a neutron scattering study of the nature and symmetry of the magnetic order in this field-induced phase. Below T ≈0.5 K, there are strong hysteretic effects, and the order is short- or long-ranged for zero-field and field cooling, respectively. We find that the long-range ordered magnetic structure within the zigzag chains is identical to that expected for the one-dimensional axial next-nearest neighbor Ising (ANNNI) model in longitudinal fields. The long-range ordered structure in field contrasts with the short-range order found at zero field, and is probably reached through enhanced quantum fluctuations with increasing fields.

Insulating phases of vanadium dioxide are Mott-Hubbard insulators

DOE PAGES

Huffman, T. J.; Hendriks, C.; Walter, E. J.; ...

2017-02-15

Here, we present comprehensive broadband optical spectroscopy data on two insulating phases of vanadium dioxide (VO 2): monoclinic M 2 and triclinic. The main result of our work is that the energy gap and the electronic structure are essentially unaltered by the first-order structural phase transition between the M 2 and triclinic phases. Moreover, the optical interband features in the M 2 and triclinic phases are remarkably similar to those observed in the well-studied monoclinic M 1 insulating phase of VO 2. As the energy gap is insensitive to the different lattice structures of the three insulating phases, we rulemore » out vanadium-vanadium pairing (the Peierls component) as the dominant contributor to the opening of the gap. Rather, the energy gap arises primarily from intra-atomic Coulomb correlations.« less

Formation of metastable phases by spinodal decomposition

PubMed Central

Alert, Ricard; Tierno, Pietro; Casademunt, Jaume

2016-01-01

Metastable phases may be spontaneously formed from other metastable phases through nucleation. Here we demonstrate the spontaneous formation of a metastable phase from an unstable equilibrium by spinodal decomposition, which leads to a transient coexistence of stable and metastable phases. This phenomenon is generic within the recently introduced scenario of the landscape-inversion phase transitions, which we experimentally realize as a structural transition in a colloidal crystal. This transition exhibits a rich repertoire of new phase-ordering phenomena, including the coexistence of two equilibrium phases connected by two physically different interfaces. In addition, this scenario enables the control of sizes and lifetimes of metastable domains. Our findings open a new setting that broadens the fundamental understanding of phase-ordering kinetics, and yield new prospects of applications in materials science. PMID:27713406

In situ Investigation of Magnetism in Metastable Phases of Levitated Fe83 B17 During Solidification

NASA Astrophysics Data System (ADS)

Quirinale, D. G.; Messina, D.; Rustan, G. E.; Kreyssig, A.; Prozorov, R.; Goldman, A. I.

2017-11-01

In situ measurements of structure, density, and magnetization on samples of Fe83 B17 using an electrostatic levitation furnace allow us to identify and correlate the magnetic and structural transitions in this system during its complex solidification process. In particular, we identify magnetic ordering in the metastable Fe23 B6 /fcc Fe coherently grown structures and primitive tetragonal Fe3 B metastable phase in addition to characterizing the equilibrium Fe2 B phase. Our measurements demonstrate that the incorporation of a tunnel-diode oscillator circuit within an electrostatic levitation furnace enables investigations of the physical properties of high-temperature metastable structures.

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

Armstrong, Clare L; Marquardt, Drew; Dies, Hannah

Rafts, or functional domains, are transient nano- or mesoscopic structures in the exoplasmic leaflet of the plasma membrane, and are thought to be essential for many cellular processes. Using neutron diffraction and computer modelling, we present evidence for the existence of highly ordered lipid domains in the cholesterol-rich (32.5 mol%) liquid-ordered (lo) phase of dipalmitoylphosphatidylcholine membranes. The liquid ordered phase in one-component lipid membranes has previously been thought to be a homogeneous phase. The presence of highly ordered lipid domains embedded in a disordered lipid matrix implies non-uniform distribution of cholesterol between the two phases. The experimental results are inmore » excellent agreement with recent computer simulations of DPPC/cholesterol complexes [Meinhardt, Vink and Schmid (2013). Proc Natl Acad Sci USA 110(12): 4476 4481], which reported the existence of nanometer size lo domains in a liquid disordered lipid environment.« less

Magnetocaloric effects and electrical resistivity of Ni2Mn0.55CoxCr0.45-xGa - A Heusler alloy system exhibiting a partially-decoupled first-order phase transition

NASA Astrophysics Data System (ADS)

Brock, Jeffrey; Khan, Mahmud

2018-05-01

The phase transitions and associated magnetocaloric properties of the Ni2Mn0.55CoxCr0.45-xGa (0 ≤ x ≤ 0.25) Heusler alloy system have been investigated. All samples exhibit a first-order martensitic phase transition, evidenced by a sharp drop in the resistivity versus temperature data and a thermomagnetic irreversibility in the dc magnetization data of the respective samples. Large magnetic entropy changes have also been observed near the phase transitions. The martensitic transformation temperature increases as Cr is partially replaced with Co. Additionally, this substitution leads to a partial decoupling of the magnetic and structural phase transitions, dramatically suppressing any magnetic hysteresis losses. Furthermore, the change in electrical resistivity during the phase transition remains relatively constant across the system, despite major changes in the degree of structural disorder and magnetostructural phase transition coupling. Detailed experimental results and conjectures as to the origin of these behaviors have been provided.

Lattice parameters and structural phase transition of lanthanum titanate perovskite, La0.68(Ti0.95,Al0.05)O3.

PubMed

Ali, Roushown; Yashima, Masatomo

2003-05-01

Lattice parameters and the structural phase transition of La(0.68)(Ti(0.95),Al(0.05))O(3) have been investigated in situ in the temperature range 301-689 K by the synchrotron radiation powder diffraction (SR-PD) technique. High-angular-resolution SR-PD is confirmed to be a powerful technique for determining precise lattice parameters around a phase-transition temperature. The title compound exhibits a reversible phase transition between orthorhombic and tetragonal phases at 622.3 +/- 0.6 K. The following results were obtained: (i) the lattice parameters increased continuously with temperature, while the b/a ratio decreased continuously with temperature and became unity at the orthorhombic-tetragonal transition point; (ii) no hysteresis was observed between the lattice-parameter values measured on heating and on cooling. Results (i) and (ii) indicate that the orthorhombic-tetragonal phase transition is continuous and reversible. The b/a ratio is found to exhibit a more continuous temperature evolution than does the order parameter for a typical second-order phase transition based on Landau theory.

Multiple scales and phases in discrete chains with application to folded proteins

NASA Astrophysics Data System (ADS)

Sinelnikova, A.; Niemi, A. J.; Nilsson, Johan; Ulybyshev, M.

2018-05-01

Chiral heteropolymers such as large globular proteins can simultaneously support multiple length scales. The interplay between the different scales brings about conformational diversity, determines the phase properties of the polymer chain, and governs the structure of the energy landscape. Most importantly, multiple scales produce complex dynamics that enable proteins to sustain live matter. However, at the moment there is incomplete understanding of how to identify and distinguish the various scales that determine the structure and dynamics of a complex protein. Here we address this impending problem. We develop a methodology with the potential to systematically identify different length scales, in the general case of a linear polymer chain. For this we introduce and analyze the properties of an order parameter that can both reveal the presence of different length scales and can also probe the phase structure. We first develop our concepts in the case of chiral homopolymers. We introduce a variant of Kadanoff's block-spin transformation to coarse grain piecewise linear chains, such as the C α backbone of a protein. We derive analytically, and then verify numerically, a number of properties that the order parameter can display, in the case of a chiral polymer chain. In particular, we propose that in the case of a chiral heteropolymer the order parameter can reveal traits of several different phases, contingent on the length scale at which it is scrutinized. We confirm that this is the case with crystallographic protein structures in the Protein Data Bank. Thus our results suggest relations between the scales, the phases, and the complexity of folding pathways.

Bootstrap percolation on spatial networks

NASA Astrophysics Data System (ADS)

Gao, Jian; Zhou, Tao; Hu, Yanqing

2015-10-01

Bootstrap percolation is a general representation of some networked activation process, which has found applications in explaining many important social phenomena, such as the propagation of information. Inspired by some recent findings on spatial structure of online social networks, here we study bootstrap percolation on undirected spatial networks, with the probability density function of long-range links’ lengths being a power law with tunable exponent. Setting the size of the giant active component as the order parameter, we find a parameter-dependent critical value for the power-law exponent, above which there is a double phase transition, mixed of a second-order phase transition and a hybrid phase transition with two varying critical points, otherwise there is only a second-order phase transition. We further find a parameter-independent critical value around -1, about which the two critical points for the double phase transition are almost constant. To our surprise, this critical value -1 is just equal or very close to the values of many real online social networks, including LiveJournal, HP Labs email network, Belgian mobile phone network, etc. This work helps us in better understanding the self-organization of spatial structure of online social networks, in terms of the effective function for information spreading.

Evidence for a second-order phase transition around 350 K in Ce3Rh4Sn13

NASA Astrophysics Data System (ADS)

Kuo, C. N.; Chen, W. T.; Tseng, C. W.; Hsu, C. J.; Huang, R. Y.; Chou, F. C.; Kuo, Y. K.; Lue, C. S.

2018-03-01

We report an observation of a phase transition in Ce3Rh4Sn13 with the transition temperature T*≃350 K by means of synchrotron x-ray powder diffraction, specific heat, electrical resistivity, Seebeck coefficient, thermal conductivity, as well as 119Sn nuclear magnetic resonance (NMR) measurements. The phase transition has been characterized by marked features near T* in all measured physical quantities. The lack of thermal hysteresis in the specific heat indicates a second-order phase transition in nature. From the NMR analysis, the change in the transferred hyperfine coupling constant for two tin sites has been resolved. The obtained result has been associated with the reduction in the averaged interatomic distance between Ce and Sn atoms, particularly for the Sn2 atoms. It indicates that the movement of the Sn2 atoms, which deforms the high-temperature structure, shortens the Ce-Sn2 bond length at low temperatures. We therefore provide a concise picture that the observed second-order phase transition at T* of Ce3Rh4Sn13 should be characterized by a structural modulation essentially due to lattice distortions arising from phonon instability.

Probing the connections between superconductivity, stripe order, and structure in La₁.₉₀₅Ba₀.₀₉₅Cu 1-yZn yO₄

DOE PAGES

Wen, Jinsheng; Xu, Zhijun; Xu, Guangyong; ...

2012-04-12

The superconducting system La 2-xBa xCuO₄ is known to show a minimum in the transition temperature T c at x=1/8 where maximal stripe order is pinned by the anisotropy within the CuO₂ planes that occurs in the low-temperature-tetragonal (LTT) crystal structure. For x=0.095, where T c reaches its maximum value of 32 K, there is a roughly coincident structural transition to a phase that is very close to LTT. Here, we present a neutron scattering study of the structural transition, and demonstrate how features of it correlate with anomalies in the magnetic susceptibility, electrical resistivity, thermal conductivity, and thermoelectric power.more » We also present measurements on a crystal with 1% Zn substituted for Cu, which reduces T c to 17 K, enhances the spin stripe order, but has much less effect on the structural transition. We make the case that the structural transition correlates with a reduction of the Josephson coupling between the CuO₂ layers, which interrupts the growth of the superconducting order. We also discuss evidence for two-dimensional superconducting fluctuations in the normal state, analyze the effective magnetic moment per Zn impurity, and consider the significance of the anomalous thermopower often reported in the stripe-ordered phase.« less

RE3Mo14O30 and RE2Mo9O19, Two Reduced Rare-Earth Molybdates with Honeycomb-Related Structures ( RE = La-Pr).

PubMed

Forbes, Scott; Kong, Tai; Cava, Robert J

2018-04-02

The previously unreported RE 3 Mo 14 O 30 and RE 2 Mo 9 O 19 phases were synthesized in vacuo from rare-earth oxides, molybdenum oxide, and molybdenum metal using halide fluxes at 875-1000 °C. Both phases adopt structures in the triclinic P1̅ space group albeit with several notable differences. The structures display an ordering of layers along the a direction of the unit cell, forming distinct honeycomb-related lattice arrangements composed of MoO 6 octahedra and vacancies. Mo-Mo bonding and clusters are present; the RE 3 Mo 14 O 30 structure contains Mo dimers and rhomboid tetramers, while the RE 2 Mo 9 O 19 structure contains rhomboid tetramers and an unusual arrangement of planar tetramers, pentamers, and hexamers. The magnetic measurements found the RE 2 Mo 9 O 19 phases to be simple paramagnets, while La 3 Mo 14 O 30 was observed to order antiferromagnetically at 18 K. Electrical resistivity measurements confirmed all of the samples to behave as nondegenerate semiconductors.

8OCB and 8CB Liquid Crystals Confined in Nanoporous Alumina: Effect of Confinement on the Structure and Dynamics.

PubMed

Selevou, Aristoula; Papamokos, George; Steinhart, Martin; Floudas, George

2017-08-03

The effect of oxygen substitution is studied in two homologous compounds of n-cyanobiphenyls with n = 8 in the bulk and under confinement within self-ordered nanoporous alumina (AAO). Oxygen substitution in 8OCB increases the dipole moment and stabilizes the crystalline, smectic, and nematic phases to higher temperatures relative to 8CB. Within their smectic- A (SmA) phase both 8CB and 8OCB behave as weak viscoelastic solids with low shear moduli reflecting the underlying supramolecular defect structure. Dielectric spectroscopy assisted by DFT calculations identified strong dipolar associations within the isotropic phases characterized by a Kirkwood-Fröhlich interaction parameter, g ∼ 0.36. Dielectric spectroscopy further identified a slow process (∼ kHz) of low dielectric strength. The proximity of this process to the rheology time scale suggests as common origin a cooperative relaxation of the defect structure. Confinement alters the phase diagram by stabilizing certain crystalline phases and by reducing the N-I transition temperature in agreement with surface tension effects. However, the N-I transition seems to retain its first order character. Surface treatment with n-decyltrichlorosilane results in destabilization of the SmA phase at the expense of the N phase. This is consistent with a picture of surface anchored LC molecules at the pore walls that stabilize the nematic phase.

Quasi-phases and pseudo-transitions in one-dimensional models with nearest neighbor interactions

NASA Astrophysics Data System (ADS)

de Souza, S. M.; Rojas, Onofre

2018-01-01

There are some particular one-dimensional models, such as the Ising-Heisenberg spin models with a variety of chain structures, which exhibit unexpected behaviors quite similar to the first and second order phase transition, which could be confused naively with an authentic phase transition. Through the analysis of the first derivative of free energy, such as entropy, magnetization, and internal energy, a "sudden" jump that closely resembles a first-order phase transition at finite temperature occurs. However, by analyzing the second derivative of free energy, such as specific heat and magnetic susceptibility at finite temperature, it behaves quite similarly to a second-order phase transition exhibiting an astonishingly sharp and fine peak. The correlation length also confirms the evidence of this pseudo-transition temperature, where a sharp peak occurs at the pseudo-critical temperature. We also present the necessary conditions for the emergence of these quasi-phases and pseudo-transitions.

Distinct magnetic spectra in the hidden order and antiferromagnetic phases in URu 2 - x Fe x Si 2

DOE PAGES

Butch, Nicholas P.; Ran, Sheng; Jeon, Inho; ...

2016-11-07

We use neutron scattering to compare the magnetic excitations in the hidden order (HO) and antiferromagnetic (AFM) phases in URu 2-xFe xSi 2 as a function of Fe concentration. The magnetic excitation spectra change significantly between x = 0.05 and x = 0.10, following the enhancement of the AFM ordered moment, in good analogy to the behavior of the parent compound under applied pressure. Prominent lattice-commensurate low-energy excitations characteristic of the HO phase vanish in the AFM phase. The magnetic scattering is dominated by strong excitations along the Brillouin zone edges, underscoring the important role of electron hybridization to bothmore » HO and AFM phases, and the similarity of the underlying electronic structure. The stability of the AFM phase is correlated with enhanced local-itinerant electron hybridization.« less

Isotropic–Nematic Phase Transitions in Gravitational Systems. II. Higher Order Multipoles

NASA Astrophysics Data System (ADS)

Takács, Ádám; Kocsis, Bence

2018-04-01

The gravitational interaction among bodies orbiting in a spherical potential leads to the rapid relaxation of the orbital planes’ distribution, a process called vector resonant relaxation. We examine the statistical equilibrium of this process for a system of bodies with similar semimajor axes and eccentricities. We extend the previous model of Roupas et al. by accounting for the multipole moments beyond the quadrupole, which dominate the interaction for radially overlapping orbits. Nevertheless, we find no qualitative differences between the behavior of the system with respect to the model restricted to the quadrupole interaction. The equilibrium distribution resembles a counterrotating disk at low temperature and a spherical structure at high temperature. The system exhibits a first-order phase transition between the disk and the spherical phase in the canonical ensemble if the total angular momentum is below a critical value. We find that the phase transition erases the high-order multipoles, i.e., small-scale structure in angular momentum space, most efficiently. The system admits a maximum entropy and a maximum energy, which lead to the existence of negative temperature equilibria.

Statistical physics of modulated phases in nematic liquid crystals

NASA Astrophysics Data System (ADS)

Shamid, Shaikh M.

Nematic liquid crystals are the state of the matter in which there is no positional order like crystals but it has orientational order of the constituent molecules. In the conventional nematics, the long axes of the rod-like molecules tend to align up or down uniformly along a director n. If the constituent molecules are chiral, they tend to form a modulated structure in one of the space dimensions. They are called the chiral nematics. If the chirality is strong enough we get the modulated structures in all three dimensions called the chiral blue phase. On the other hand, if the molecules are achiral, but an additional polar dipole is attached to the molecules, they also tend to form a modulated structure. In these types of materials we observe an important physical effect called flexoelectric effect, in which the polar order is linearly coupled to the director gradients. This dissertation work presents analytical and simulation studies of that modulated structures using the flexoelectric mechanism. Classic work by R. B. Meyer and further studies by I. Dozov predicted two possible structures, known as twist-bend and splay-bend. One of these predictions, the twist-bend phase, has recently been identified in experiments on bent-shaped liquid crystals. In this recently discovered twist-bend nematic phase the modulation is along one of the space dimensions. If this flexoelectric coupling is strong enough, in addition to twist-bend and splay-bend, here we predict the formation of polar analog of chiral blue phases (in both 2D and 3D) made of achiral polar liquid crystal materials by using Elastic continuum theory-based numerical calculations and computer simulations. This dissertation work also presents the coarse-grained theory of twist-bend phase. This theory predicts normal modes of fluctuation in both sides of nematic to twist-bend transition, which then compared with light scattering experiments. Macroscopic elastic and electric properties of twist-bend nematics can be realized using this coarse-grained description.

Excitations and relaxation dynamics in multiferroic GeV4S8 studied by terahertz and dielectric spectroscopy

NASA Astrophysics Data System (ADS)

Reschke, S.; Wang, Zhe; Mayr, F.; Ruff, E.; Lunkenheimer, P.; Tsurkan, V.; Loidl, A.

2017-10-01

We report on THz time-domain spectroscopy on multiferroic GeV4S8 , which undergoes orbital ordering at a Jahn-Teller transition at 30.5 K and exhibits antiferromagnetic order below 14.6 K. The THz experiments are complemented by dielectric experiments at audio and radio frequencies. We identify a low-lying excitation close to 0.5 THz, which is only weakly temperature dependent and probably corresponds to a molecular excitation within the electronic level scheme of the V4 clusters. In addition, we detect complex temperature-dependent behavior of a low-lying phononic excitation, closely linked to the onset of orbitally driven ferroelectricity. In the high-temperature cubic phase, which is paramagnetic and orbitally disordered, this excitation is of relaxational character becomes an overdamped Lorentzian mode in the orbitally ordered phase below the Jahn-Teller transition, and finally appears as well-defined phonon excitation in the antiferromagnetic state. Abrupt changes in the real and imaginary parts of the complex dielectric permittivity show that orbital ordering appears via a structural phase transition with strong first-order character and that the onset of antiferromagnetic order is accompanied by significant structural changes, which are of first-order character, too. Dielectric spectroscopy documents that at low frequencies, significant dipolar relaxations are present in the orbitally ordered, paramagnetic phase only. In contrast to the closely related GaV4S8 , this relaxation dynamics that most likely mirrors coupled orbital and polar fluctuations does not seem to be related to the dynamic processes detected in the THz regime.

Higher order cumulants in colorless partonic plasma

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

Cherif, S.; Laboratoire de Physique et de Mathématiques Appliquées; Ahmed, M. A. A.

2016-06-10

Any physical system considered to study the QCD deconfinement phase transition certainly has a finite volume, so the finite size effects are inevitably present. This renders the location of the phase transition and the determination of its order as an extremely difficult task, even in the simplest known cases. In order to identify and locate the colorless QCD deconfinement transition point in finite volume T{sub 0}(V), a new approach based on the finite-size cumulant expansion of the order parameter and the ℒ{sub m,n}-Method is used. We have shown that both cumulants of higher order and their ratios, associated to themore » thermodynamical fluctuations of the order parameter, in QCD deconfinement phase transition behave in a particular enough way revealing pronounced oscillations in the transition region. The sign structure and the oscillatory behavior of these in the vicinity of the deconfinement phase transition point might be a sensitive probe and may allow one to elucidate their relation to the QCD phase transition point. In the context of our model, we have shown that the finite volume transition point is always associated to the appearance of a particular point in whole higher order cumulants under consideration.« less

The influence of cross-order terms in interface mobilities for structure-borne sound source characterization

NASA Astrophysics Data System (ADS)

Bonhoff, H. A.; Petersson, B. A. T.

2010-08-01

For the characterization of structure-borne sound sources with multi-point or continuous interfaces, substantial simplifications and physical insight can be obtained by incorporating the concept of interface mobilities. The applicability of interface mobilities, however, relies upon the admissibility of neglecting the so-called cross-order terms. Hence, the objective of the present paper is to clarify the importance and significance of cross-order terms for the characterization of vibrational sources. From previous studies, four conditions have been identified for which the cross-order terms can become more influential. Such are non-circular interface geometries, structures with distinctively differing transfer paths as well as a suppression of the zero-order motion and cases where the contact forces are either in phase or out of phase. In a theoretical study, the former four conditions are investigated regarding the frequency range and magnitude of a possible strengthening of the cross-order terms. For an experimental analysis, two source-receiver installations are selected, suitably designed to obtain strong cross-order terms. The transmitted power and the source descriptors are predicted by the approximations of the interface mobility approach and compared with the complete calculations. Neglecting the cross-order terms can result in large misinterpretations at certain frequencies. On average, however, the cross-order terms are found to be insignificant and can be neglected with good approximation. The general applicability of interface mobilities for structure-borne sound source characterization and the description of the transmission process thereby is confirmed.

Magnetic Properties and Magnetic Phase Diagrams of Trigonal DyNi3Ga9

NASA Astrophysics Data System (ADS)

Ninomiya, Hiroki; Matsumoto, Yuji; Nakamura, Shota; Kono, Yohei; Kittaka, Shunichiro; Sakakibara, Toshiro; Inoue, Katsuya; Ohara, Shigeo

2017-12-01

We report the crystal structure, magnetic properties, and magnetic phase diagrams of single crystalline DyNi3Ga9 studied using X-ray diffraction, electrical resistivity, specific heat, and magnetization measurements. DyNi3Ga9 crystallizes in the chiral structure with space group R32. The dysprosium ions, which are responsible for the magnetism in this compound, form a two-dimensional honeycomb structure on a (0001) plane. We show that DyNi3Ga9 exhibits successive phase transitions at TN = 10 K and T'N = 9 K. The former suggests quadrupolar ordering, and the latter is attributed to the antiferromagnetic order. It is considered that DyNi3Ga9 forms the canted-antiferromagnetic structure below T'N owing to a small hysteresis loop of the low-field magnetization curve. We observe the strong easy-plane anisotropy, and the multiple-metamagnetic transitions with magnetization-plateaus under the field applied along the honeycomb plane. For Hallel [2\\bar{1}\\bar{1}0], the plateau-region arises every 1/6 for saturation magnetization. The magnetic phase diagrams of DyNi3Ga9 are determined for the fields along principal-crystal axes.

Structural transition in lanthanum gallate and transformation of the fine structure of the EPR spectrum of a Gd3+ impurity center

NASA Astrophysics Data System (ADS)

Vazhenin, V. A.; Guseva, V. B.; Fokin, A. V.; Potapov, A. P.; Artyomov, M. Yu.

2011-04-01

Abrupt changes in resonance positions, hysteretic temperature behavior, and coexistence of phases, which indicate a first-order phase transition, have been revealed from measurements of temperature dependences of the EPR spectra of Gd3+ and Mn4+ centers in the vicinity of the structural transition of lanthanum gallate. The transformation of monoclinic Gd3+ centers into trigonal Gd3+ centers upon the phase transition has been used to estimate the adequacy of two approximations of the superposition model for parameters of the zero-field splitting of the ground state.

Thermal properties and phase transition in the fluoride, (NH{sub 4}){sub 3}SnF{sub 7}

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

Kartashev, A.V.; Astafijev Krasnoyarsk State Pedagogical University, 660049 Krasnoyarsk; Gorev, M.V.

2016-05-15

Calorimetric, dilatometric and differential thermal analysis studies were performed on (NH{sub 4}){sub 3}SnF{sub 7} for a wide range of temperatures and pressures. Large entropy (δS{sub 0}=22 J/mol K) and elastic deformation (δ(ΔV/V){sub 0}=0.89%) jumps have proven that the Pa-3↔Pm-3m phase transition is a strong first order structural transformation. A total entropy change of ΔS{sub 0}=32.5 J/mol K is characteristic for the order–disorder phase transition, and is equal to the sum of entropy changes in the related material, (NH{sub 4}){sub 3}TiF{sub 7}, undergoing transformation between the two cubic phases through the intermediate phases. Hydrostatic pressure decreases the stability of the highmore » temperature Pm-3m phase in (NH{sub 4}){sub 3}SnF{sub 7}, contrary to (NH{sub 4}){sub 3}TiF{sub 7}, characterised by a negative baric coefficient. The effect of experimental conditions on the chemical stability of (NH{sub 4}){sub 3}SnF{sub 7} was observed. - Graphical abstract: Strong first order structural transformation Pa-3↔Pm-3m in (NH{sub 4}){sub 3}SnF{sub 7} is associated with very large total entropy change of ΔS{sub 0}=32.5 J/mol K characteristic for the ordering processes and equal to the sum of entropy changes in the related (NH{sub 4}){sub 3}TiF{sub 7} undergoing transformation between the same two cubic phases through the intermediate phases. - Highlights: • (NH{sub 4}){sub 3}SnF{sub 7} undergoes strong first order Pa-3↔Pm-3m phase transition. • Anomalous behaviour of ΔC{sub p} and ΔV/V exists far below phase transition temperature. • Structural distortions are accompanied by huge total entropy change ΔS≈Rln50. • High pressure strongly increases the stability of Pa-3 phase in (NH{sub 4}){sub 3}SnF{sub 7}. • Entropy of the Pa-3↔Pm-3m phase transition does not depend on pressure.« less

Structure and property correlations in FeS

NASA Astrophysics Data System (ADS)

Kuhn, S. J.; Kidder, M. K.; Parker, D. S.; dela Cruz, C.; McGuire, M. A.; Chance, W. M.; Li, Li; Debeer-Schmitt, L.; Ermentrout, J.; Littrell, K. C.; Eskildsen, M. R.; Sefat, A. S.

2017-03-01

For iron-sulfide (FeS), we investigate the correlation between the structural details, including its dimensionality and composition, with its magnetic and superconducting properties. We compare, theoretically and experimentally, the two-dimensional (2D) layered tetragonal (;t-FeS;) phase with the 3D hexagonal ("h-FeS") phase. X-ray diffraction reveals iron-deficient chemical compositions of t-Fe0.93(1)S and h-Fe0.84(1)S that show no low-temperature structural transitions. First-principles calculations reveal a high sensitivity of the 2D structure to the electronic and magnetic properties, predicting marginal antiferromagnetic instability for our compound (sulfur height of zS = 0.252) with an ordering energy of about 11 meV/Fe, while the 3D phase is magnetically stable. Experimentally, h-Fe0.84S orders magnetically well above room temperature, while t-Fe0.93S shows coexistence of antiferromagnetism at TN = 116 and filamentary superconductivity below Tc = 4 K. Low temperature neutron diffraction data reveals antiferromagnetic commensurate ordering with wave vector km = (0.25,0.25,0) and 0.46(2) μB/Fe. Additionally, neutron scattering measurements were used to find the particle size and iron vacancy arrangement of t-FeS and h-FeS. The structure of iron sulfide has a delicate relationship with the superconducting transition; while our sample with a = 3.6772(7) Å is a filamentary superconductor coexisting with an antiferromagnetic phase, previously reported samples with a > 3.68 Å are bulk superconductors with no magnetism, and those with a ≈ 3.674 Å show magnetic properties.

Thermal collapse and hierarchy of polymorphs in a faujasite-type zeolite and its analogous melt-quenched glass

NASA Astrophysics Data System (ADS)

Palenta, Theresia; Fuhrmann, Sindy; Greaves, G. Neville; Schwieger, Wilhelm; Wondraczek, Lothar

2015-02-01

We examine the route of structural collapse and re-crystallization of faujasite-type (Na,K)-LSX zeolite. As the first step, a rather stable amorphous high density phase HDAcollapse is generated through an order-disorder transition from the original zeolite via a low density phase LDAcollapse, at around 790 °C. We find that the overall amorphization is driven by an increase in the bond angle distribution within T-O-T and a change in ring statistics to 6-membered TO4 (T = Si4+, Al3+) rings at the expense of 4-membered rings. The HDAamorph transforms into crystalline nepheline, though, through an intermediate metastable carnegieite phase. In comparison, the melt-derived glass of similar composition, HDAMQ, crystallizes directly into the nepheline phase without the occurrence of intermediate carnegieite. This is attributed to the higher structural order of the faujasite-derived HDAcollapse which prefers the re-crystallization into the highly symmetric carnegieite phase before transformation into nepheline with lower symmetry.

Multiscale structural changes of atomic order in severely deformed industrial aluminum

NASA Astrophysics Data System (ADS)

Samoilenko, Z. A.; Ivakhnenko, N. N.; Pushenko, E. I.; Pashinskaya, E. G.; Varyukhin, V. N.

2016-02-01

The regularities of multiscale structural changes in the atomic order of the aluminum alloy AD-1 after a severe cold plastic deformation by conventional rolling in smooth rolls or in rolls with relief recesses favorable for shear deformation have been investigated. It has been found that there are four types of structural fractions that differ in scale and perfection of atomic order: crystallographic planes with a long-range order; nanoscale fragments of the planes ( D = 100-300 Å) with an incipient long-range order; smaller groups of atoms ( D = 20-30 Å) of amorphized structure; and the least ordered structural fraction of intercluster medium, keeping only a short-range atomic order (2-3 interatomic distances, 10 Å). The presence of diffuse halo bands in the region of intense Debye lines indicates phase transitions of the order → disorder type with the formation of one to three groups of amorphous clusters with the dominance, in the nanometer scale, of the atomic order characteristic of the family of planes (111), (220), and (311) of crystalline aluminum. We have found a dynamic phase transition with the changing crystallographic order of aluminum, with the matrix structure of a face-centered cubic (FCC) lattice, in the form of nanosized local groups of atoms, that is, the deformation clusters of aluminum with a simple cubic K6 lattice. In the case of conventional rolling, the development of large clusters 50-500 Å in size is observed; however, in the use of rolls with relief recesses, the difference in the sizes of the clusters is one half as much: 50-250 Å. Based on the analysis of the integrated intensity of incoherent X-ray scattering by the samples, we have elucidated the nature of the lowest measured density for the sample subjected to conventional rolling, which consists in the volume concentration of disorderly arranged atoms, the highest of the compared structures, which indicates the formation therein of the greatest amount of fluctuation "voids."

Phase diagram of antimony up to 31 GPa and 835 K

NASA Astrophysics Data System (ADS)

Coleman, A. L.; Stevenson, M.; McMahon, M. I.; Macleod, S. G.

2018-04-01

X-ray powder diffraction experiments using resistively heated diamond anvil cells have been conducted in order to establish the phase behavior of antimony up to 31 GPa and 835 K. The dip in the melting curve at 5.7 GPa and 840 K is identified as the triple point between the Sb-I, incommensurate Sb-II, and liquid phases. No evidence of the previously reported simple cubic phase was observed. Determination of the phase boundary between Sb-II and Sb-III suggests the existence of a second triple point in the region of 13 GPa and 1200 K. The incommensurate composite structure of Sb-II was found to remain ordered to the highest temperatures studies—no evidence of disordering of the guest-atom chains was observed. Indeed, the modulation reflections that arise from interactions between the host and guest subsystems were found to be present to the highest temperatures, suggesting such interactions remain relatively strong in Sb even in the presence of increased thermal motion. Finally, we show that the incommensurately modulated structure recently reported as giving an improved fit to diffraction data from incommensurate Ba-IV can be rejected as the structure of Sb-II using a simple density argument.

Electronic structure of dense Pb overlayers on Si(111) investigated using angle-resolved photoemission

NASA Astrophysics Data System (ADS)

Choi, W. H.; Koh, H.; Rotenberg, E.; Yeom, H. W.

2007-02-01

Dense Pb overlayers on Si(111) are important as the wetting layer for anomalous Pb island growth as well as for their own complex “devil’s-staircase” phases. The electronic structures of dense Pb overlayers on Si(111) were investigated in detail by angle-resolved photoemission. Among the series of ordered phases found recently above one monolayer, the low-coverage 7×3 and the high-coverage 14×3 phases are studied; they are well ordered and form reproducibly in large areas. The band dispersions and Fermi surfaces of the two-dimensional (2D) electronic states of these overlayers are mapped out. A number of metallic surface-state bands are identified for both phases with complex Fermi contours. The basic features of the observed Fermi contours can be explained by overlapping 2D free-electron-like Fermi circles. This analysis reveals that the 2D electrons near the Fermi level of the 7×3 and 14×3 phases are mainly governed by strong 1×1 and 3×3 potentials, respectively. The origins of the 2D electronic states and their apparent Fermi surface shapes are discussed based on recent structure models.

Ordered Fe(II)Ti(IV)O3 Mixed Monolayer Oxide on Rutile TiO2(011).

PubMed

Halpegamage, Sandamali; Ding, Pan; Gong, Xue-Qing; Batzill, Matthias

2015-08-25

Oxide monolayers supported or intermixed with an oxide support are potential nanocatalysts whose properties are determined by the interplay with the support. For fundamental studies of monolayer oxides on metal oxide supports, well-defined systems are needed, but so far, the synthesis of monolayer oxides with long-range order on single-crystal oxide surfaces is rare. Here, we show by a combination of scanning tunneling microscopy, photoemission spectroscopy, and density functional theory (DFT)-based computational analysis that the rutile TiO2(011) surface supports the formation of an ordered mixed FeTiO3 monolayer. Deposition of iron in a slightly oxidizing atmosphere (10(-8) Torr O2) and annealing to 300 °C results in a well-ordered surface structure with Fe in a 2+ charge state and Ti in a 4+ charge states. Low-energy ion scattering suggests that the cation surface composition is close to half Fe and half Ti. This surface is stable in ultrahigh vacuum to annealing temperatures of 300 °C before the iron is reduced. DFT simulations confirm that a surface structure with coverage of 50% FeO units is stable and forms an ordered structure. Although distinct from known bulk phases of the iron-titanium oxide systems, the FeTiO3 monolayer exhibits some resemblance to the ilmenite structure, which may suggest that a variety of different mixed oxide phases (of systems that exist in a bulk ilmenite phase) may be synthesized in this way on the rutile TiO2(011) substrate.

Coupling of order parameters, chirality, and interfacial structures in multiferroic materials.

PubMed

Conti, Sergio; Müller, Stefan; Poliakovsky, Arkady; Salje, Ekhard K H

2011-04-13

We study optimal interfacial structures in multiferroic materials with a biquadratic coupling between two order parameters. We discover a new duality relation between the strong coupling and the weak coupling regime for the case of isotropic gradient terms. We analyze the phase diagram depending on the coupling constant and anisotropy of the gradient term, and show that in a certain regime the secondary order parameter becomes activated only in the interfacial region.

Phase behavior and orientational ordering in block copolymers doped with anisotropic nanoparticles

NASA Astrophysics Data System (ADS)

Osipov, M. A.; Gorkunov, M. V.; Berezkin, A. V.; Kudryavtsev, Y. V.

2018-04-01

A molecular field theory and coarse-grained computer simulations with dissipative particle dynamics have been used to study the spontaneous orientational ordering of anisotropic nanoparticles in the lamellar and hexagonal phases of diblock copolymers and the effect of nanoparticles on the phase behavior of these systems. Both the molecular theory and computer simulations indicate that strongly anisotropic nanoparticles are ordered orientationally mainly in the boundary region between the domains and the nematic order parameter possesses opposite signs in adjacent domains. The orientational order is induced by the boundary and by the interaction between nanoparticles and the monomer units in different domains. In simulations, sufficiently long and strongly selective nanoparticles are ordered also inside the domains. The nematic order parameter and local concentration profiles of nanoparticles have been calculated numerically using the model of a nanoparticle with two interaction centers and also determined using the results of computer simulations. A number of phase diagrams have been obtained which illustrate the effect of nanoparticle selectivity and molar fraction of the stability ranges of various phases. Different morphologies have been identified by analyzing the static structure factor and a phase diagram has been constructed in coordinates' nanoparticle concentration-copolymer composition. Orientational ordering of even a small fraction of nanoparticles may result in a significant increase of the dielectric anisotropy of a polymer nanocomposite, which is important for various applications.

Theory of phase stabilities and bonding mechanisms in stoichiometric and substoichiometric molybdenum carbide

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

Hugosson, H.W.; Eriksson, O.; Nordstroem, L.

1999-10-01

First principles, total energy methods have been applied to predict the relative stabilities of the four experimentally verified MoC phases: the cubic {delta}(NaCl) phase and the three hexagonal {gamma}(WC), {eta} and {gamma}{sup {prime}}(TiAs) phases. The effect of vacancies on the relative stability of these four phases was investigated using a model structure with ordered vacancies within the carbon sublattice. For stoichiometric MoC, the {gamma} phase was found to be the most stable followed by {gamma}{sup {prime}}, {delta}, and {eta}, but for substoichiometric MoC{sub 0.75}, the order of relative stability was changed and the substoichiometric {delta} phase was found to havemore » the lowest energy followed by {gamma}{sup {prime}} and {gamma}. A study of the electronic structure revealed vacancy induced peaks in the density of state and the electron density attached to these peaks was analyzed and found to emanate from unscreened Mo{endash}Mo bonds through the carbon vacancy site. Finally, the oxygen stabilization of the {gamma}{sup {prime}} MoC phase was studied. {copyright} {ital 1999 American Institute of Physics.}« less

Oxygen octahedra distortion induced structural and magnetic phase transitions in Bi{sub 1−x}Ca{sub x}Fe{sub 1−x}Mn{sub x}O{sub 3} ceramics

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

Kumar, Pawan; Kar, Manoranjan, E-mail: mano@iitp.ac.in; Shankhwar, Nisha

2015-05-21

The co-doping of Ca and Mn in respective Bi and Fe-sites of BiFeO{sub 3} lattice leads to structural transition from rhombohedral (R3c space group) to orthorhombic (Pbnm space group) crystal symmetry. The tilt angle for anti-phase rotation of the oxygen octahedra of BiFeO{sub 3} at room temperature is observed to be ∼13.8°. It decreases with the increase in the co-doping percentage which suggests the composition-driven structural phase transition. The remnant magnetization for sample with 15% of co-doping becomes about 16 times that of BiFeO{sub 3}. It may be attributed to the suppression of cycloid spin structure and uncompensated spins atmore » the surface of nanocrystallites. Further increase in co-doping percentage results in the sharp reduction of remnant magnetization due to the dominant contribution from the collinear antiferromagnetic ordering in the Pbnm space group. The Arrott plot analysis clearly indicates the composition-driven crossover from the antiferromagnetic to weak ferromagnetic ordering and vice versa. Electron spin resonance results provide the evidence for the composition-driven phase transitions from an incommensurate spin cycloidal modulated state to one with nearly homogeneous spin order. The band gap (2.17 eV) of BiFeO{sub 3} measured using UV-Vis spectra was supported by the resonance Raman spectra.« less

Atomic scale imaging of competing polar states in a Ruddlesden–Popper layered oxide

DOE PAGES

Stone, Greg; Ophus, Colin; Birol, Turan; ...

2016-08-31

Layered complex oxides offer an unusually rich materials platform for emergent phenomena through many built-in design knobs such as varied topologies, chemical ordering schemes and geometric tuning of the structure. A multitude of polar phases are predicted to compete in Ruddlesden-Popper (RP), A n+1 B n O 3n+1 , thin films by tuning layer dimension (n) and strain; however, direct atomic-scale evidence for such competing states is currently absent. Using aberration-corrected scanning transmission electron microscopy with sub-Ångstrom resolution in Sr n+1 Ti n O 3n+1 thin films, we demonstrate the coexistence of antiferroelectric, ferroelectric and new ordered and low-symmetry phases.more » We also directly image the atomic rumpling of the rock salt layer, a critical feature in RP structures that is responsible for the competing phases; exceptional quantitative agreement between electron microscopy and density functional theory is demonstrated. The study shows that layered topologies can enable multifunctionality through highly competitive phases exhibiting diverse phenomena in a single structure.« less

Petalite under pressure: Elastic behavior and phase stability

DOE PAGES

Ross, Nancy L.; Zhao, Jing; Slebodnick, Carla; ...

2015-04-01

The lithium aluminosilicate mineral petalite (LiAlSi 4O 10) has been studied using high-pressure single-crystal X-ray diffraction (HP-XRD) up to 5 GPa. Petalite undergoes two pressure-induced first-order phase transitions, never reported in the literature, at ca. 1.5 and 2.5 GPa. The first of these transforms the low-pressure α-phase of petalite (P2/c) to an intermediate β-phase that then fully converts to the high-pressure β-phase at ca. 2.5 GPa. The α→β transition is isomorphic and is associated with a commensurate modulation that triples the unit cell volume. Analysis of the HP-XRD data show that although the fundamental features of the petalite structure aremore » retained through this transition, there are subtle alterations in the internal structure of the silicate double-layers in the β-phase relative to the α-phase. Measurement of the unit cell parameters of petalite as a function of pressure, and fitting of the data with 3rd order Birch-Murnaghan equations of state, has provided revised elastic constants for petalite. The bulk moduli of the α and β-phases are 49(1) and 35(3) GPa, respectively. These values indicate that the compressibility of the- phase of petalite lies between the alkali feldpsars and alkali feldspathoids, whereas the β-phase has a compressibility more comparable with layered silicates. Structure analysis has shown that the compression of the -phase is facilitated by the rigid body movement of the Si 2O 7 units from which the silicate double-layers are constructed.« less

Effects of Au content on the structure and magnetic properties of L1{sub 0}-FePt nanoparticles synthesized by the sol–gel method

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

Liu, Yang; Institute of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013; Jiang, Yuhong

2014-07-01

(FePt){sub 100−x}Au{sub x} (x=0, 5, 10, and 20) nanoparticles were synthesized by the sol–gel method, and effects of Au content on the structural and magnetic properties of samples were investigated. Au doping reduced the phase transition temperature from face-centered cubic (FCC) to face-centered tetragonal (FCT) structure. In addition, additive Au promotes the chemical ordering of L1{sub 0} FePt NPs and increases the grain size of L1{sub 0} FePt NPs. When Au content increased from 0 to 10 at%, the coercivity (H{sub c}) increased due to the increase in degree of ordering S and grain size of L1{sub 0} FePt NPs.more » By increasing the Au content to 20 at%, H{sub c} decreased. - Graphical abstract: (FePt){sub 100}Au{sub 0} NPs are the coexistence of FCT and FCC phases. However, no hints of FCC phase were found for the (FePt){sub 100−x}Au{sub x} NPs (x=5, 10 and 20), which indicates that addition of gold greatly promotes the FCC to FCT phase transition. - Highlights: • (FePt){sub 100−x}Au{sub x} (x=0, 5, 10 and 20) nanoparticles (NPs) were synthesized. • Au addition promotes the chemical ordering of L1{sub 0} FePt NPs. • Au addition reduces ordering temperature of L1{sub 0} FePt NPs from FCC to FCT phase. • (FePt){sub 90}Au{sub 10} NPs show a high coercivity of 9585 Oe at room temperature.« less

Charge and orbital orders and structural instability in high-pressure quadruple perovskite CeCuMn6O12

NASA Astrophysics Data System (ADS)

Zhang, Lei; Matsushita, Yoshitaka; Katsuya, Yoshio; Tanaka, Masahiko; Yamaura, Kazunari; Belik, Alexei A.

2018-02-01

We prepared a quadruple perovskite CeCuMn6O12 under high-pressure and high-temperature conditions at 6 GPa and about 1670 K and investigated its structural, magnetic and transport properties. CeCuMn6O12 crystallizes in space group Im-3 above T CO  =  297 K below this temperature, it adopts space group R-3 with the 1:3 (Mn4+:Mn3+) charge and orbital orders. Unusual compressed Mn3+O6 octahedra are realized in CeCuMn6O12 similar to CaMn7O12 with the  -Q 3 Jahn-Teller distortion mode. Below about 90 K, structural instability takes place with phase separation and the appearance of competing phases; and below 70 K, two R-3 phases coexist. CeCuMn6O12 exhibits a ferromagnetic-like transition below T C  =  140 K, and it is a semiconductor with the magnetoresistance reaching about  -40% at 140 K and 70 kOe. We argued that the valence of Ce is  +3 in CeCuMn6O12 with the Ce3+(C{{u}2+}Mn23+ )(Mn33+M{{n}4+} )O12 charge distribution in the charge-ordered R-3 phase and Ce3+(C{{u}2+}Mn23+ )(Mn43.25+ )O12 in the charge-disordered Im-3 phase.

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

Zhang, Bin; Wang, Xue -Peng; Shen, Zhen -Ju

Ge-Sb-Te alloys have been widely used in optical/electrical memory storage. Because of the extremely fast crystalline-amorphous transition, they are also expected to play a vital role in next generation nonvolatile microelectronic memory devices. However, the distribution and structural properties of vacancies have been one of the key issues in determining the speed of melting (or amorphization), phase-stability, and heat-dissipation of rock-salt GeSbTe, which is crucial for its technological breakthrough in memory devices. Using spherical aberration-aberration corrected scanning transmission electron microscopy and atomic scale energy-dispersive X-ray mapping, we observe a new rock-salt structure with high-degree vacancy ordering (or layered-like ordering) atmore » an elevated temperature, which is a result of phase transition from the rock-salt phase with randomly distributed vacancies. First-principles calculations reveal that the phase transition is an energetically favored process. Furthermore, molecular dynamics studies suggest that the melting of the cubic rock-salt phases is initiated at the vacancies, which propagate to nearby regions. The observation of multi-rock-salt phases suggests another route for multi-level data storage using GeSbTe.« less

Understanding strain-induced phase transformations in BiFeO 3 thin films

DOE PAGES

Dixit, Hemant; Beekman, Christianne; Schlepütz, Christian M.; ...

2015-05-01

Bismuth ferrite (BiFeO 3) is a promising lead free multiferroic with large polarization, ferroelectricity and robust antiferomagnetism. Experiments demonstrate that epitaxial strain substantially enhance the piezoelectric response of BiFeO 3 thin films. Here, through a synergestic combination of theory and experiments, we characterize the co-existing polymorphs (specifically an intermediate S' phase between the bulk rhombohedral-R and the pseudotetragonal T' phases) observed in strained BiFeO 3 thin films. We show that the S' phase, although energetically very close to the T' phase, exhibits structural similarities with the bulk R phase. G-type antiferromagnetic ordering is predicted for the S' and R phases,more » whereas, the G/C-type antiferromagnetic order types are energetically indistinguishable for the T' phase. Furthermore, we predict a blue-shift in the band gap Eg when moving from R to S' to T', which we confirm by Electron Energy Loss Spectroscopy measurements. The flat energy landscape and the absence of an energy barrier between the T and S' phases indicate that a reversible phase transformation between the two is possible under the application of an external electric field. This may make it possible to strain engineer the electromechanical response or, utilizing the corresponding changes in Eg, create unique photonic structures.« less

Experimental Evidence for a Structural-Dynamical Transition in Trajectory Space.

PubMed

Pinchaipat, Rattachai; Campo, Matteo; Turci, Francesco; Hallett, James E; Speck, Thomas; Royall, C Patrick

2017-07-14

Among the key insights into the glass transition has been the identification of a nonequilibrium phase transition in trajectory space which reveals phase coexistence between the normal supercooled liquid (active phase) and a glassy state (inactive phase). Here, we present evidence that such a transition occurs in experiments. In colloidal hard spheres, we find a non-Gaussian distribution of trajectories leaning towards those rich in locally favored structures (LFSs), associated with the emergence of slow dynamics. This we interpret as evidence for a nonequilibrium transition to an inactive LFS-rich phase. Reweighting trajectories reveals a first-order phase transition in trajectory space between a normal liquid and a LFS-rich phase. We also find evidence for a purely dynamical transition in trajectory space.

In situ Investigation of Magnetism in Metastable Phases of Levitated Fe 83 B 17 During Solidification

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

Quirinale, D. G.; Messina, D.; Rustan, G. E.

In situ measurements of structure, density, and magnetization on samples of Fe 83 B 17 using an electrostatic levitation furnace allow us to identify and correlate the magnetic and structural transitions in this system during its complex solidification process. In particular, we identify magnetic ordering in the metastable Fe 23 B 6 / fcc Fe coherently grown structures and primitive tetragonal Fe 3 B metastable phase in addition to characterizing the equilibrium Fe 2 B phase. Our measurements demonstrate that the incorporation of a tunnel-diode oscillator circuit within an electrostatic levitation furnace enables investigations of the physical properties of high-temperaturemore » metastable structures.« less

Dynamic study of sub-micro sized LiFePO4 cathodes by in-situ tender X-ray absorption near edge structure

NASA Astrophysics Data System (ADS)

Wang, Dongniu; Wang, Huixin; Yang, Jinli; Zhou, Jigang; Hu, Yongfeng; Xiao, Qunfeng; Fang, Haitao; Sham, Tsun-Kong

2016-01-01

Olivine-type phosphates (LiMPO4, M = Fe, Mn, Co) are promising cathode materials for lithium-ion batteries that are generally accepted to follow first order equilibrium phase transformations. Herein, the phase transformation dynamics of sub-micro sized LiFePO4 particles with limited rate capability at a low current density of 0.14 C was investigated. An in-situ X-ray Absorption Near Edge Structure (XANES) measurement was conducted at the Fe and P K-edge for the dynamic studies upon lithiation and delithiation. Fe K-edge XANES spectra demonstrate that not only lithium-rich intermediate phase LixFePO4 (x = 0.6-0.75), but also lithium-poor intermediate phase LiyFePO4 (y = 0.1-0.25) exist during the charge and discharge, respectively. Furthermore, during charge and discharge, a fluctuation of the FePO4 and LiFePO4 fractions obtained by liner combination fitting around the imaginary phase fractions followed Faraday's law and the equilibrium first-order two-phase transformation versus reaction time is present, respectively. The charging and discharging process has a reversible phase transformation dynamics with symmetric structural evolution routes. P K-edge XANES spectra reveal an enrichment of PF6-1 anions at the surface of the electrode during charging.

Tunable Weyl and Dirac states in the nonsymmorphic compound CeSbTe.

PubMed

Schoop, Leslie M; Topp, Andreas; Lippmann, Judith; Orlandi, Fabio; Müchler, Lukas; Vergniory, Maia G; Sun, Yan; Rost, Andreas W; Duppel, Viola; Krivenkov, Maxim; Sheoran, Shweta; Manuel, Pascal; Varykhalov, Andrei; Yan, Binghai; Kremer, Reinhard K; Ast, Christian R; Lotsch, Bettina V

2018-02-01

Recent interest in topological semimetals has led to the proposal of many new topological phases that can be realized in real materials. Next to Dirac and Weyl systems, these include more exotic phases based on manifold band degeneracies in the bulk electronic structure. The exotic states in topological semimetals are usually protected by some sort of crystal symmetry, and the introduction of magnetic order can influence these states by breaking time-reversal symmetry. We show that we can realize a rich variety of different topological semimetal states in a single material, CeSbTe. This compound can exhibit different types of magnetic order that can be accessed easily by applying a small field. Therefore, it allows for tuning the electronic structure and can drive it through a manifold of topologically distinct phases, such as the first nonsymmorphic magnetic topological phase with an eightfold band crossing at a high-symmetry point. Our experimental results are backed by a full magnetic group theory analysis and ab initio calculations. This discovery introduces a realistic and promising platform for studying the interplay of magnetism and topology. We also show that we can generally expand the numbers of space groups that allow for high-order band degeneracies by introducing antiferromagnetic order.

Phase transition in 2-d system of quadrupoles on square lattice with anisotropic field

NASA Astrophysics Data System (ADS)

Sallabi, A. K.; Alkhttab, M.

2014-12-01

Monte Carlo method is used to study a simple model of two-dimensional interacting quadrupoles on ionic square lattice with anisotropic strength provided by the ionic lattice. Order parameter, susceptibility and correlation function data, show that this system form an ordered structure with p(2×1) symmetry at low temperature. The p(2×1) structure undergoes an order-disorder phase transition into disordered (1×1) phase at 8.3K. The two-point correlation function show exponential dependence on distance both above and below the transition temperature. At Tc the two-point correlation function shows a power law dependence on distance, e.g. C(r) ~ 1η. The value of the exponent η at Tc shows small deviation from the Ising value and indicates that this system falls into the same universality class as the XY model with cubic anisotropy. This model can be applied to prototypical quadrupoles physisorbed systems as N2 on NaCl(100).

Magnetic specific heat and structural phase transitions in (CH3)4NMnCl3 (TMMC) and TMMC:Cu2+ studied by crystal optics

NASA Astrophysics Data System (ADS)

Levola, T.; Kleemann, W.

1985-10-01

High-resolution refractive index (RI) and linear birefringence (LB) measurements are performed on the one-dimensional antiferromagnet tetramethyl ammonium manganese trichloride (TMMC) in order to reveal the temperature dependence of the magnetic short-range order. In agreement with values obtained by other methods an exchange constant J/kB=-7.3 K is reliably extracted. Anomalies of the in-plane LB and of the ordinary RI at the hexagonal-to-monoclinic structural phase transition (Tc=126 K) are successfully described with the use of linear elasto-optic response theory and the Landau approximation, which accounts for symmetry-adapted coupling between the components of the order parameter and of the spontaneous strain. Cu2+ ions, substituting Mn2+ ions of TMMC at a rate exceeding x=1.5%, are shown to stabilize an intermediate, possibly incommensurate phase. Its stability range is marked by very drastic decreases &=145 K and &=55 K for x=4.5%, respectively.

Colossal magnetic phase transition asymmetry in mesoscale FeRh stripes

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

Uhlir, V.; Arregi, J. A.; Fullerton, E. E.

Coupled order parameters in phase-transition materials can be controlled using various driving forces such as temperature, magnetic and electric field, strain, spin-polarized currents and optical pulses. Tuning the material properties to achieve efficient transitions would enable fast and low-power electronic devices. Here we show that the first-order metamagnetic phase transition in FeRh films becomes strongly asymmetric in mesoscale structures. In patterned FeRh stripes we observed pronounced supercooling and an avalanche-like abrupt transition from the ferromagnetic to the antiferromagnetic phase, while the reverse transition remains nearly continuous over a broad temperature range. Although modest asymmetry signatures have been found in FeRhmore » films, the effect is dramatically enhanced at the mesoscale. The activation volume of the antiferromagnetic phase is more than two orders of magnitude larger than typical magnetic heterogeneities observed in films. Finally, the collective behaviour upon cooling results from the role of long-range ferromagnetic exchange correlations that become important at the mesoscale and should be a general property of first-order metamagnetic phase transitions.« less

Colossal magnetic phase transition asymmetry in mesoscale FeRh stripes

DOE PAGES

Uhlir, V.; Arregi, J. A.; Fullerton, E. E.

2016-10-11

Coupled order parameters in phase-transition materials can be controlled using various driving forces such as temperature, magnetic and electric field, strain, spin-polarized currents and optical pulses. Tuning the material properties to achieve efficient transitions would enable fast and low-power electronic devices. Here we show that the first-order metamagnetic phase transition in FeRh films becomes strongly asymmetric in mesoscale structures. In patterned FeRh stripes we observed pronounced supercooling and an avalanche-like abrupt transition from the ferromagnetic to the antiferromagnetic phase, while the reverse transition remains nearly continuous over a broad temperature range. Although modest asymmetry signatures have been found in FeRhmore » films, the effect is dramatically enhanced at the mesoscale. The activation volume of the antiferromagnetic phase is more than two orders of magnitude larger than typical magnetic heterogeneities observed in films. Finally, the collective behaviour upon cooling results from the role of long-range ferromagnetic exchange correlations that become important at the mesoscale and should be a general property of first-order metamagnetic phase transitions.« less

Structure tracking aided design and synthesis of Li 3V 2(PO 4) 3 nanocrystals as high-power cathodes for lithium ion batteries

DOE PAGES

Wang, Liping; Bai, Jianming; Gao, Peng; ...

2015-07-30

In this study, preparing new electrode materials with synthetic control of phases and electrochemical properties is desirable for battery applications but hardly achievable without knowing how the synthesis reaction proceeds. Herein, we report on structure tracking-aided design and synthesis of single-crystalline Li 3V 2(PO 4) 3 (LVP) nanoparticles with extremely high rate capability. A comprehensive investigation was made to the local structural orderings of the involved phases and their evolution toward forming LVP phase using in situ/ex situ synchrotron X-ray and electron-beam diffraction, spectroscopy, and imaging techniques. The results shed light on the thermodynamics and kinetics of synthesis reactions andmore » enabled the design of a cost-efficient synthesis protocol to make nanocrystalline LVP, wherein solvothermal treatment is a crucial step leading to an amorphous intermediate with local structural ordering resembling that of LVP, which, upon calcination at moderate temperatures, rapidly transforms into the desired LVP phase. The obtained LVP particles are about 50 nm, coated with a thin layer of amorphous carbon and featured with excellent cycling stability and rate capability – 95% capacity retention after 200 cycles and 66% theoretical capacity even at a current rate of 10 C. The structure tracking based method we developed in this work offers a new way of designing battery electrodes with synthetic control of material phases and properties.« less

Phonon Softening due to Melting of the Ferromagnetic Order in Elemental Iron

NASA Astrophysics Data System (ADS)

Han, Qiang; Birol, Turan; Haule, Kristjan

2018-05-01

We study the fundamental question of the lattice dynamics of a metallic ferromagnet in the regime where the static long-range magnetic order is replaced by the fluctuating local moments embedded in a metallic host. We use the ab initio density functional theory + embedded dynamical mean-field theory functional approach to address the dynamic stability of iron polymorphs and the phonon softening with an increased temperature. We show that the nonharmonic and inhomogeneous phonon softening measured in iron is a result of the melting of the long-range ferromagnetic order and is unrelated to the first-order structural transition from the bcc to the fcc phase, as is usually assumed. We predict that the bcc structure is dynamically stable at all temperatures at normal pressure and is thermodynamically unstable only between the bcc-α and the bcc-δ phases of iron.

Characterization of van der Waals type bimodal,- lambda,- meta- and spinodal phase transitions in liquid mixtures, solid suspensions and thin films.

PubMed

Rosenholm, Jarl B

2018-03-01

The perfect gas law is used as a reference when selecting state variables (P, V, T, n) needed to characterize ideal gases (vapors), liquids and solids. Van der Waals equation of state is used as a reference for models characterizing interactions in liquids, solids and their mixtures. Van der Waals loop introduces meta- and unstable states between the observed gas (vapor)-liquid P-V transitions at low T. These intermediate states are shown to appear also between liquid-liquid, liquid-solid and solid-solid phase transitions. First-order phase transitions are characterized by a sharp discontinuity of first-order partial derivatives (P, S, V) of Helmholtz and Gibbs free energies. Second-order partial derivatives (K T , B, C V , C P , E) consist of a static contribution relating to second-order phase transitions and a relaxation contribution representing the degree of first-order phase transitions. Bimodal (first-order) and spinodal (second-order) phase boundaries are used to separate stable phases from metastable and unstable phases. The boundaries are identified and quantified by partial derivatives of molar Gibbs free energy or chemical potentials with respect to P, S, V and composition (mole fractions). Molecules confined to spread Langmuir monolayers or adsorbed Gibbs monolayers are characterized by equation of state and adsorption isotherms relating to a two-dimensional van der Waals equation of state. The basic work of two-dimensional wetting (cohesion, adsorption, spreading, immersion), have to be adjusted by a horizontal surface pressure in the presence of adsorbed vapor layers. If the adsorption is extended to liquid films a vertical surface pressure (Π) may be added to account for the lateral interaction, thus restoring PV = ΠAh dependence of thin films. Van der Waals attraction, Coulomb repulsion and structural hydration forces contribute to the vertical surface pressure. A van der Waals type coexistence of ordered (dispersed) and disordered (aggregated) phases is shown to exist when liquid vapor is confined in capillaries (condensation-liquefaction-evaporation and flux). This pheno-menon can be experimentally illustrated with suspended nano-sized particles (flocculation-coagulation-peptisation of colloidal sols) being confined in sample holders of varying size. The self-assembled aggregates represent critical self-similar equilibrium structures corres-ponding to rate determining complexes in kinetics. Overall, a self-consistent thermodynamic framework is established for the characterization of two- and three-dimensional phase separations in one-, two- and three-component systems. Copyright © 2018 Elsevier B.V. All rights reserved.

Epitaxial Ce and the magnetism of single-crystal Ce/Nd superlattices

NASA Astrophysics Data System (ADS)

Clegg, P. S.; Goff, J. P.; McIntyre, G. J.; Ward, R. C.; Wells, M. R.

2003-05-01

The chemical structure of epitaxial γ cerium and the chemical and magnetic structures of cerium/neodymium superlattices have been studied using x-ray and neutron diffraction techniques. The samples were grown using molecular-beam epitaxy, optimized to yield the desired Ce allotropes. The x-ray measurements show that, in the superlattices, both constituents adopt the dhcp structure and that the stacking sequence remains intact down to T˜2 K; these are the first measurements of magnetic ordering in single-crystal dhcp Ce. The magnetic structure of the superlattices with thicker Nd layers exhibit incommensurate order and ferromagnetism on separate sublattices in a similar manner to Nd under applied pressure. The sample with thickest Ce layers has a magnetic structure similar to bulk β Ce, which has commensurate transverse modulation with a propagation wave vector [1/2 0 0] and moments along the hexagonal a direction. These two types of magnetic order appear to be mutually exclusive. γ Ce is the high-temperature fcc phase of Ce, our single-phase epitaxial sample is observed to go through a new, but partial, structural transition not previously seen in the bulk material.

Wigner flow reveals topological order in quantum phase space dynamics.

PubMed

Steuernagel, Ole; Kakofengitis, Dimitris; Ritter, Georg

2013-01-18

The behavior of classical mechanical systems is characterized by their phase portraits, the collections of their trajectories. Heisenberg's uncertainty principle precludes the existence of sharply defined trajectories, which is why traditionally only the time evolution of wave functions is studied in quantum dynamics. These studies are quite insensitive to the underlying structure of quantum phase space dynamics. We identify the flow that is the quantum analog of classical particle flow along phase portrait lines. It reveals hidden features of quantum dynamics and extra complexity. Being constrained by conserved flow winding numbers, it also reveals fundamental topological order in quantum dynamics that has so far gone unnoticed.

Entanglement entropy for (3+1)-dimensional topological order with excitations

NASA Astrophysics Data System (ADS)

Wen, Xueda; He, Huan; Tiwari, Apoorv; Zheng, Yunqin; Ye, Peng

2018-02-01

Excitations in (3+1)-dimensional [(3+1)D] topologically ordered phases have very rich structures. (3+1)D topological phases support both pointlike and stringlike excitations, and in particular the loop (closed string) excitations may admit knotted and linked structures. In this work, we ask the following question: How do different types of topological excitations contribute to the entanglement entropy or, alternatively, can we use the entanglement entropy to detect the structure of excitations, and further obtain the information of the underlying topological order? We are mainly interested in (3+1)D topological order that can be realized in Dijkgraaf-Witten (DW) gauge theories, which are labeled by a finite group G and its group 4-cocycle ω ∈H4[G ;U(1 ) ] up to group automorphisms. We find that each topological excitation contributes a universal constant lndi to the entanglement entropy, where di is the quantum dimension that depends on both the structure of the excitation and the data (G ,ω ) . The entanglement entropy of the excitations of the linked/unlinked topology can capture different information of the DW theory (G ,ω ) . In particular, the entanglement entropy introduced by Hopf-link loop excitations can distinguish certain group 4-cocycles ω from the others.

Thermoelectric properties of layered NaSbSe2.

PubMed

Putatunda, Aditya; Xing, Guangzong; Sun, Jifeng; Li, Yuwei; Singh, David J

2018-06-06

We investigate ordered monoclinic NaSbSe 2 as a thermoelectric using first principles calculations. We find that from an electronic point of view, ordered and oriented n-type NaSbSe 2 is comparable to the best known thermoelectric materials. This phase has a sufficiently large band gap for thermoelectric and solar absorber applications in contrast to the disordered phase which has a much narrower gap. The electronic structure shows anisotropic, non-parabolic bands. The results show a high Seebeck coefficient in addition to direction dependent high conductivity. The electronic structure quantified by an electron fitness function is very favorable, especially in the n-type case.

Thermoelectric properties of layered NaSbSe2

NASA Astrophysics Data System (ADS)

Putatunda, Aditya; Xing, Guangzong; Sun, Jifeng; Li, Yuwei; Singh, David J.

2018-06-01

We investigate ordered monoclinic NaSbSe2 as a thermoelectric using first principles calculations. We find that from an electronic point of view, ordered and oriented n-type NaSbSe2 is comparable to the best known thermoelectric materials. This phase has a sufficiently large band gap for thermoelectric and solar absorber applications in contrast to the disordered phase which has a much narrower gap. The electronic structure shows anisotropic, non-parabolic bands. The results show a high Seebeck coefficient in addition to direction dependent high conductivity. The electronic structure quantified by an electron fitness function is very favorable, especially in the n-type case.

Mott localization in a pure stripe antiferromagnet Rb 1 - δ Fe 1.5 - σ S 2

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

Wang, Meng; Yi, Ming; Cao, Huibo

A combination of neutron diffraction and angle-resolved photoemission spectroscopy measurements on a pure antiferromagnetic stripe Rb 1-δFe 1.5-σS 2 is reported. A neutron diffraction experiment on a powder sample shows that a 98% volume fraction of the sample is in the antiferromagnetic stripe phase with rhombic iron vacancy order and a refined composition of Rb 0.66Fe 1.36S 2, and that only 2% of the sample is in the block antiferromagnetic phase with √5×√5 iron vacancy order. Furthermore, a neutron diffraction experiment on a single crystal shows that there is only a single phase with the stripe antiferromagnetic order with themore » refined composition of Rb 0.78Fe 1.35S 2, while the phase with block antiferromagnetic order is absent. Angle-resolved photoemission spectroscopy measurements on the same crystal with the pure stripe phase reveal that the electronic structure is gapped at the Fermi level with a gap larger than 0.325 eV. The data collectively demonstrate that the extra 10% iron vacancies in addition to the rhombic iron vacancy order effectively impede the formation of the block antiferromagnetic phase; the data also suggest that the stripe antiferromagnetic phase with rhombic iron vacancy order is a Mott insulator.« less

Finite-temperature phase transitions of third and higher order in gauge theories at large N

DOE PAGES

Nishimura, Hiromichi; Pisarski, Robert D.; Skokov, Vladimir V.

2018-02-15

We study phase transitions in SU(∞) gauge theories at nonzero temperature using matrix models. Our basic assumption is that the effective potential is dominated by double trace terms for the Polyakov loops. As a function of the various parameters, related to terms linear, quadratic, and quartic in the Polyakov loop, the phase diagram exhibits a universal structure. In a large region of this parameter space, there is a continuous phase transition whose order is larger than second. This is a generalization of the phase transition of Gross, Witten, and Wadia (GWW). Depending upon the detailed form of the matrix model,more » the eigenvalue density and the behavior of the specific heat near the transition differ drastically. Here, we speculate that in the pure gauge theory, that although the deconfining transition is thermodynamically of first order, it can be nevertheless conformally symmetric at infnite N.« less

Finite-temperature phase transitions of third and higher order in gauge theories at large N

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

Nishimura, Hiromichi; Pisarski, Robert D.; Skokov, Vladimir V.

We study phase transitions in SU(∞) gauge theories at nonzero temperature using matrix models. Our basic assumption is that the effective potential is dominated by double trace terms for the Polyakov loops. As a function of the various parameters, related to terms linear, quadratic, and quartic in the Polyakov loop, the phase diagram exhibits a universal structure. In a large region of this parameter space, there is a continuous phase transition whose order is larger than second. This is a generalization of the phase transition of Gross, Witten, and Wadia (GWW). Depending upon the detailed form of the matrix model,more » the eigenvalue density and the behavior of the specific heat near the transition differ drastically. Here, we speculate that in the pure gauge theory, that although the deconfining transition is thermodynamically of first order, it can be nevertheless conformally symmetric at infnite N.« less

Dynamic order in a surface process

NASA Astrophysics Data System (ADS)

Eiswirth, M.; Ertl, G.

1988-09-01

Under certain well-defined conditions ( p co,p_{{text{O}}_{text{2}} } , T) the rate of catalytic oxidation of CO on a Pt(110) surface may exhibit sustained temporal oscillations with an autonomous frequency v 0. Small amplitude modulation ofp_{{text{O}}_{text{2}} } with frequency v p causes a variety of phenomena characteristic for systems of nonlinear dynamics which may be identified with temporal order and show formal similarities to spatial order of surface phases: Periodic behavior for certain rational numbers of v p/v0 — corresponding to commensurate surface structures; quasiperiodic behavior characterized by an irrational ratio of the periods of perturbation and response — corresponding to incommensurate structures; and critical slowing down near the boundary of a transition to quasiperiodicity which has its counterpart in the critical fluctuations near a (spatial) phase transition.

Pressure-induced Lifshitz and structural transitions in NbAs and TaAs: experiments and theory.

PubMed

Gupta, Satyendra Nath; Singh, Anjali; Pal, Koushik; Muthu, D V S; Shekhar, C; Elghazali, Moaz A; Naumov, Pavel G; Medvedev, Sergey A; Felser, C; Waghmare, U V; Sood, A K

2018-05-10

High pressure Raman, resistivity and synchrotron x-ray diffraction studies on Weyl semimetals NbAs and TaAs have been carried out along with density functional theoretical (DFT) analysis to explain pressure induced structural and electronic topological phase transitions. The frequencies of first order Raman modes harden with increasing pressure, exhibiting a slope change at [Formula: see text] GPa for NbAs and [Formula: see text] GPa for TaAs. The resistivities of NbAs and TaAs exhibit a minimum at pressures close to these transition pressures and also a change in the bulk modulus is observed. Our first-principles calculations reveal that the transition is associated with an electronic Lifshitz transition at [Formula: see text] for NbAs while it is a structural phase transition from body centered tetragonal to hexagonal phase at [Formula: see text] for TaAs. Further, our DFT calculations show a structural phase transition at 24 GPa from body centered tetragonal phase to hexagonal phase.

Phase Transitions of Thermoelectric TAGS-85.

PubMed

Kumar, Anil; Vermeulen, Paul A; Kooi, Bart J; Rao, Jiancun; van Eijck, Lambert; Schwarzmüller, Stefan; Oeckler, Oliver; Blake, Graeme R

2017-12-18

The alloys (GeTe) x (AgSbTe 2 ) 100-x , commonly known as TAGS-x, are among the best performing p-type thermoelectric materials for the composition range 80 ≤ x ≤ 90 and in the temperature range 200-500 °C. They adopt a rhombohedrally distorted rocksalt structure at room temperature and are reported to undergo a reversible phase transition to a cubic structure at ∼250 °C. However, we show that, for the optimal x = 85 composition (TAGS-85), both the structural and thermoelectric properties are highly sensitive to the initial synthesis method employed. Single-phase rhombohedral samples exhibit the best thermoelectric properties but can only be obtained after an annealing step at 600 °C during initial cooling from the melt. Under faster cooling conditions, the samples obtained are inhomogeneous, containing multiple rhombohedral phases with a range of lattice parameters and exhibiting inferior thermoelectric properties. We also find that when the room-temperature rhombohedral phase is heated, an intermediate trigonal structure containing ordered cation vacancy layers is formed at ∼200 °C, driven by the spontaneous precipitation of argyrodite-type Ag 8 GeTe 6 which alters the stoichiometry of the TAGS-85 matrix. The rhombohedral and trigonal phases of TAGS-85 coexist up to 380 °C, above which a single cubic phase is obtained and the Ag 8 GeTe 6 precipitates redissolve into the matrix. On subsequent cooling a mixture of rhombohedral, trigonal, and Ag 8 GeTe 6 phases is again obtained. Initially single-phase samples exhibit thermoelectric power factors of up to 0.0035 W m -1 K -2 at 500 °C, a value that is maintained on subsequent thermal cycling and which represents the highest power factor yet reported for undoped TAGS-85. Therefore, control over the structural homogeneity of TAGS-85 as demonstrated here is essential in order to optimize the thermoelectric performance.

Low Temperature Magnetic Ordering of the Magnetic Ionic Plastic Crystal, Choline[FeCl4

NASA Astrophysics Data System (ADS)

de Pedro, I.; García-Saiz, A.; Andreica, D.; Fernández Barquín, L.; Fernández-Díaz, M. T.; Blanco, J. A.; Amato, A.; Rodríguez Fernández, J.

2015-11-01

We report on the nature of the low temperature magnetic ordering of a magnetic ionic plastic crystal, Choline[FeCl4]. This investigation was carried out using heat capacity measurements, neutron diffraction experiments and muon spin relaxation (μSR) spectroscopy. The calorimetric measurements show the onset of an unusual magnetic ordering below 4 K with a possible second magnetic phase transition below 2 K. Low temperature neutron diffraction data reveal a three dimensional antiferromagnetic ordering at 2 K compatible with the previous magnetometry results. The analysis of μSR spectra indicates a magnetic phase transition below 2.2 K. At 1.6 K, the analysis of the shape of the μSR spectra suggests the existence of an additional magnetic phase with features of a possible incommensurate magnetic structure.

Phases of unstable conifolds

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

Narayan, K.

2007-03-15

We explore the phase structure induced by closed string tachyon condensation of toric nonsupersymmetric conifold-like singularities described by an integral charge matrix Q=(n{sub 1}n{sub 2}-n{sub 3}-n{sub 4}), n{sub i}>0, iQ{sub i}{ne}0, initiated by Narayan [J. High Energy Phys. 03 (2006) 036]. Using gauged linear sigma model renormalization group flows and toric geometry techniques, we see a cascadelike phase structure containing decays to lower order conifold-like singularities, including, in particular, the supersymmetric conifold and the Y{sup pq} spaces. This structure is consistent with the Type II GSO projection obtained previously for these singularities. Transitions between the various phases of these geometriesmore » include flips and flops.« less

Carrier-envelope phase-dependent effect of high-order sideband generation in ultrafast driven optomechanical system.

PubMed

Xiong, Hao; Si, Liu-Gang; Lü, Xin-You; Yang, Xiaoxue; Wu, Ying

2013-02-01

We analyze the features of the output field of a generic optomechanical system that is driven by a control field and a nanosecond driven pulse, and find a robust high-order sideband generation in optomechanical systems. The typical spectral structure, plateau and cutoff, confirms the nonperturbative nature of the effect, which is similar to high-order harmonic generation in atoms or molecules. Based on the phenomenon, we show that the carrier-envelope phase of laser pulses that contain huge numbers of cycles can cause profound effects.

Chemical and magnetic properties of rapidly cooled metastable ferri-ilmenite solid solutions - IV: the fine structure of self-reversed thermoremanent magnetization

NASA Astrophysics Data System (ADS)

Robinson, Peter; McEnroe, S. A.; Fabian, K.; Harrison, R. J.; Thomas, C. I.; Mukai, H.

2014-03-01

Magnetic experiments, a Monte Carlo simulation and transmission electron microscopy observations combine to confirm variable chemical phase separation during quench and annealing of metastable ferri-ilmenite compositions, caused by inhomogeneous Fe-Ti ordering and anti-ordering. Separation begins near interfaces between growing ordered and anti-ordered domains, the latter becoming progressively enriched in ilmenite component, moving the Ti-impoverished hematite component into Fe-enriched diffusion waves near the interfaces. Even when disordered regions are eliminated, Fe-enriched waves persist and enlarge on anti-phase boundaries between growing and shrinking ordered and anti-ordered domains. Magnetic results and conceptual models show that magnetic ordering with falling T initiates in the Fe-enriched wave crests. Although representing only a tiny fraction of material, identified at highest Ts on a field-cooling curve, they control the `pre-destiny' of progressive magnetization at lower T. They can provide a positive magnetic moment in a minority of ordered ferrimagnetic material, which, by exchange coupling, then creates a self-reversed negative moment in the remaining majority. Four Ts or T ranges are recognized on typical field-cooling curves: TPD is the T range of `pre-destination'; TC is the predominant Curie T where major positive magnetization increases sharply; TMAX is where magnetization reaches a positive maximum, beyond which it is outweighed by self-reversed magnetization and TZM is the T where total magnetization passes zero. Disposition of these Ts on cooling curves indicate the fine structure of self-reversed thermoremanent magnetization. These results confirm much earlier suspicions that the `x-phase' responsible for self-reversed magnetization resides in Fe-enriched phase boundaries.

Structures, phase transitions and microwave dielectric properties of the 6H perovskites Ba 3BSb 2O 9, B=Mg, Ca, Sr, Ba

NASA Astrophysics Data System (ADS)

Ling, Chris D.; Rowda, Budwy; Avdeev, Maxim; Pullar, Robert

2009-03-01

We present a complete temperature-composition phase diagram for Ba 3BSb 2O 9, B=Mg, Ca, Sr, Ba, along with their electrical behavior as a function of B. These compounds have long been recognized as 6H-type perovskites, but (with the exception of B=Mg) their exact structures and properties were unknown due to their low symmetries, temperature-dependent phase transitions, and difficulties in synthesizing pure samples. The full range of possible space group symmetries is observed, from ideal hexagonal P6 3/ mmc to monoclinic C2/ c to triclinic P1¯. Direct second-order transitions between these phases are plausible according to group theory, and no evidence was seen for any further intermediate phases. The phase diagram with respect to temperature and the effective ionic radius of B is remarkably symmetrical for B=Mg, Ca, and Sr. For B=Ba, a first-order phase transition to a locally distorted phase allows a metastable hexagonal phase to persist to lower temperatures than expected before decomposing around 600 K. Electrical measurements revealed that dielectric permittivity corrected for porosity does not change significantly as a function of B and is in a good agreement with the values predicted by the Clausius-Mossotti equation.

Engineering lipid structure for recognition of the liquid ordered membrane phase

DOE PAGES

Bordovsky, Stefan S.; Wong, Christopher S.; Bachand, George D.; ...

2016-08-26

The selective partitioning of lipid components in phase-separated membranes is essential for domain formation involved in cellular processes. Identifying and tracking the movement of lipids in cellular systems would be improved if we understood how to achieve selective affinity between fluorophore-labeled lipids and membrane assemblies. Furthermore, we investigated the structure and chemistry of membrane lipids to evaluate lipid designs that partition to the liquid ordered (L o) phase. A range of fluorophores at the headgroup position and lengths of PEG spacer between the lipid backbone and fluorophore were examined. On a lipid body with saturated palmityl or palmitoyl tails, wemore » found that although the lipid tails can direct selective partitioning to the L o phase through favorable packing interactions, headgroup hydrophobicity can override the partitioning behavior and direct the lipid to the disordered membrane phase (L d). The PEG spacer can serve as a buffer to mute headgroup–membrane interactions and thus improve L o phase partitioning, but its effect is limited with strongly hydrophobic fluorophore headgroups. We present a series of lipid designs leading to the development of novel fluorescently labeled lipids with selective affinity for the L o phase.« less

The Effect of Rod-Shaped Long-Period Stacking Ordered Phases Evolution on Corrosion Behavior of Mg95.33Zn2Y2.67 Alloy

PubMed Central

Wang, Jingfeng; Jiang, Weiyan; Li, Yang; Ma, Yao

2018-01-01

The morphology evolution of long-period stacking ordered (LPSO) phases on corrosion behavior of Mg95.33Zn2Y2.67 alloy is investigated systematically during as-cast, pre-extrusion heat-treated, as-extruded and post-extrusion heat-treated conditions. The second phases in the as-cast alloy are only LPSO phases with a few Y particles. The pre-extrusion heat treatment changed LPSO phases from blocks into a rudimentary rod shape with lamellar structure, subsequently into fine fragments by extrusion, and then into a regular rod shape with lamellar structure followed by post-extrusion heat treatment. Immersion tests and electrochemical measurements in 3.5 wt % NaCl solution reveal that the post-extrusion heat-treated alloy has the best corrosion resistance with the lowest corrosion rate. This is attributed to the rod-shaped LPSO phases, which could hinder corrosion proceeding, and result in corrosion orientated along the direction of rods and forming relatively dense long-strip corrosion products. Our findings demonstrate that the improved corrosion resistance of magnesium alloys with LPSO phases can be tailored effectively by the proceeding technology and post-heat treatment. PMID:29772721

Engineering Lipid Structure for Recognition of the Liquid Ordered Membrane Phase.

PubMed

Bordovsky, Stefan S; Wong, Christopher S; Bachand, George D; Stachowiak, Jeanne C; Sasaki, Darryl Y

2016-11-29

The selective partitioning of lipid components in phase-separated membranes is essential for domain formation involved in cellular processes. Identifying and tracking the movement of lipids in cellular systems would be improved if we understood how to achieve selective affinity between fluorophore-labeled lipids and membrane assemblies. Here, we investigated the structure and chemistry of membrane lipids to evaluate lipid designs that partition to the liquid ordered (L o ) phase. A range of fluorophores at the headgroup position and lengths of PEG spacer between the lipid backbone and fluorophore were examined. On a lipid body with saturated palmityl or palmitoyl tails, we found that although the lipid tails can direct selective partitioning to the L o phase through favorable packing interactions, headgroup hydrophobicity can override the partitioning behavior and direct the lipid to the disordered membrane phase (L d ). The PEG spacer can serve as a buffer to mute headgroup-membrane interactions and thus improve L o phase partitioning, but its effect is limited with strongly hydrophobic fluorophore headgroups. We present a series of lipid designs leading to the development of novel fluorescently labeled lipids with selective affinity for the L o phase.

Liquid crystalline composites toward organic photovoltaic application (Conference Presentation)

NASA Astrophysics Data System (ADS)

Shimizu, Yo; Sosa-Vargas, Lydia; Shin, Woong; Higuchi, Yumi; Itani, Hiromichi; Kawano, Koki; Dao, Quang Duy; Fujii, Akihiko; Ozaki, Masanori

2017-02-01

Liquid crystalline semiconductor is an interesting category of organic electronic materials and also has been extensively studied in terms of "Printed Electronics". For the wider diversity in research toward new applications, one can consider how to use a combination of miscibility and phase separation in liquid crystals. Here we report discotic liquid crystals in making a composite of which structural order is controlled in nano-scale toward photovoltaic applications. Discotic columnar LCs were studied on their resultant molecular order and carrier transport properties. Liquid crystals of phthalocyanine and its analogues which exhibit columnar mesomorphism with high carrier mobility (10-1 cm2/Vs) were examined with making binary phase diagrams and the correlation to carrier transport properties by TOF measurements was discussed. The shape-analogues in chemical structure shows a good miscibility even for the different lattice-type of columnar arrangement and the carrier mobility is mostly decrease except for a case of combination with a metal-free and the metal complex. For the mixtures with non-mesogenic C60 derivatives, one sees a phase-separated structure due to its immiscibility, though the columnar order is remained in a range of component ratio.Especially, in a range of the ratio, it was observed the phase separated C60 derivatives are fused into the matrix of columnar bundles, indicating C60 derivatives could be diffused in columnar arrays in molecular level.

Electric double-layer transistor using layered iron selenide Mott insulator TlFe1.6Se2

PubMed Central

Katase, Takayoshi; Hiramatsu, Hidenori; Kamiya, Toshio; Hosono, Hideo

2014-01-01

A1–xFe2–ySe2 (A = K, Cs, Rb, Tl) are recently discovered iron-based superconductors with critical temperatures (Tc) ranging up to 32 K. Their parent phases have unique properties compared with other iron-based superconductors; e.g., their crystal structures include ordered Fe vacancies, their normal states are antiferromagnetic (AFM) insulating phases, and they have extremely high Néel transition temperatures. However, control of carrier doping into the parent AFM insulators has been difficult due to their intrinsic phase separation. Here, we fabricated an Fe-vacancy-ordered TlFe1.6Se2 insulating epitaxial film with an atomically flat surface and examined its electrostatic carrier doping using an electric double-layer transistor (EDLT) structure with an ionic liquid gate. The positive gate voltage gave a conductance modulation of three orders of magnitude at 25 K, and further induced and manipulated a phase transition; i.e., delocalized carrier generation by electrostatic doping is the origin of the phase transition. This is the first demonstration, to the authors' knowledge, of an EDLT using a Mott insulator iron selenide channel and opens a way to explore high Tc superconductivity in iron-based layered materials, where carrier doping by conventional chemical means is difficult. PMID:24591598

Unconventional Magnetic Domain Structure in the Ferromagnetic Phase of MnP Single Crystals

NASA Astrophysics Data System (ADS)

Koyama, Tsukasa; Yano, Shin-ichiro; Togawa, Yoshihiko; Kousaka, Yusuke; Mori, Shigeo; Inoue, Katsuya; Kishine, Jun-ichiro; Akimitsu, Jun

2012-04-01

We have studied ferromagnetic (FM) structures in the FM phase of MnP single crystals by low-temperature Lorentz transmission electron microscopy and small-angle electron diffraction analysis. In Lorentz Fresnel micrographs, striped FM domain structures were observed at an external magnetic field less than 10 Oe in specimens with the ab-plane in their plane. From real- and reciprocal-space analyses, it was clearly identified that striped FM domains oriented to the c-axis appear with Bloch-type domain walls in the b-direction and order regularly along the a-axis with a constant separation less than 100 nm. Moreover, the magnetic chirality reverses in alternate FM domain walls. These specific spin configuration of striped FM domains will affect the magnetic phase transition from the FM phase to the proper screw spiral phase at low temperature or to the FAN phase in magnetic fields in MnP.

Two-dimensional liquid crystalline growth within a phase-field-crystal model.

PubMed

Tang, Sai; Praetorius, Simon; Backofen, Rainer; Voigt, Axel; Yu, Yan-Mei; Wang, Jincheng

2015-07-01

By using a two-dimensional phase-field-crystal (PFC) model, the liquid crystalline growth of the plastic triangular phase is simulated with emphasis on crystal shape and topological defect formation. The equilibrium shape of a plastic triangular crystal (PTC) grown from an isotropic phase is compared with that grown from a columnar or smectic-A (CSA) phase. While the shape of a PTC nucleus in the isotropic phase is almost identical to that of the classical PFC model, the shape of a PTC nucleus in CSA is affected by the orientation of stripes in the CSA phase, and irregular hexagonal, elliptical, octagonal, and rectangular shapes are obtained. Concerning the dynamics of the growth process, we analyze the topological structure of the nematic order, which starts from nucleation of +1/2 and -1/2 disclination pairs at the PTC growth front and evolves into hexagonal cells consisting of +1 vortices surrounded by six satellite -1/2 disclinations. It is found that the orientational and the positional order do not evolve simultaneously; the orientational order evolves behind the positional order, leading to a large transition zone, which can span over several lattice spacings.

Anisotropic magnetic particles in a magnetic field

PubMed Central

Martchenko, Ilya; Mihut, Adriana M.; Bialik, Erik; Hirt, Ann M.; Rufier, Chantal; Menzel, Andreas; Dietsch, Hervé; Linse, Per

2016-01-01

We characterize the structural properties of magnetic ellipsoidal hematite colloids with an aspect ratio ρ ≈ 2.3 using a combination of small-angle X-ray scattering and computer simulations. The evolution of the phase diagram with packing fraction φ and the strength of an applied magnetic field B is described, and the coupling between orientational order of magnetic ellipsoids and the bulk magnetic behavior of their suspension addressed. We establish quantitative structural criteria for the different phase and arrest transitions and map distinct isotropic, polarized non-nematic, and nematic phases over an extended range in the φ–B coordinates. We show that upon a rotational arrest of the ellipsoids around φ = 0.59, the bulk magnetic behavior of their suspension switches from superparamagnetic to ordered weakly ferromagnetic. If densely packed and arrested, these magnetic particles thus provide persisting remanent magnetization of the suspension. By exploring structural and magnetic properties together, we extend the often used colloid-atom analogy to the case of magnetic spins. PMID:27722439

Structure, phonon properties, and order-disorder transition in the metal formate framework of [NH4][Mg(HCOO)3].

PubMed

Mączka, Mirosław; Pietraszko, Adam; Macalik, Bogusław; Hermanowicz, Krzysztof

2014-01-21

We report the synthesis, crystal structure, thermal, dielectric, IR, and Raman studies of [NH4][Mg(HCOO)3] formate. Single-crystal X-ray diffraction shows that it crystallizes in the hexagonal space group P6322, with orientationally disordered NH4(+) ions located in the cages of the network. Upon cooling, [NH4][Mg(HCOO)3] undergoes a phase transition at around 255 K to the ferroelectric P63 structure. Raman and IR spectra show a strong increase in intensity of the N-H stretching bands as well as narrowing of the bands related to the NH4(+) ions upon cooling. These changes indicate that the phase transition is due to orientational ordering of the NH4(+) ions. Analysis of the Raman data show, however, that the rotational and translational motions of NH4(+) do not freeze completely at the phase transition but exhibit further slowing down below 255 K, and the motional freezing becomes nearly complete below 140 K.

Coherent convergent-beam time-resolved X-ray diffraction

PubMed Central

Spence, John C. H.; Zatsepin, Nadia A.; Li, Chufeng

2014-01-01

The use of coherent X-ray lasers for structural biology allows the use of nanometre diameter X-ray beams with large beam divergence. Their application to the structure analysis of protein nanocrystals and single particles raises new challenges and opportunities. We discuss the form of these coherent convergent-beam (CCB) hard X-ray diffraction patterns and their potential use for time-resolved crystallography, normally achieved by Laue (polychromatic) diffraction, for which the monochromatic laser radiation of a free-electron X-ray laser is unsuitable. We discuss the possibility of obtaining single-shot, angle-integrated rocking curves from CCB patterns, and the dependence of the resulting patterns on the focused beam coordinate when the beam diameter is larger or smaller than a nanocrystal, or smaller than one unit cell. We show how structure factor phase information is provided at overlapping interfering orders and how a common phase origin between different shots may be obtained. Their use in refinement of the phase-sensitive intensity between overlapping orders is suggested. PMID:24914153

Liquid crystalline ordering and charge transport in semiconducting materials.

PubMed

Pisula, Wojciech; Zorn, Matthias; Chang, Ji Young; Müllen, Klaus; Zentel, Rudolf

2009-07-16

Organic semiconducting materials offer the advantage of solution processability into flexible films. In most cases, their drawback is based on their low charge carrier mobility, which is directly related to the packing of the molecules both on local (amorphous versus crystalline) and on macroscopic (grain boundaries) length scales. Liquid crystalline ordering offers the possibility of circumventing this problem. An advanced concept comprises: i) the application of materials with different liquid crystalline phases, ii) the orientation of a low viscosity high temperature phase, and, iii) the transfer of the macroscopic orientation during cooling to a highly ordered (at best, crystalline-like) phase at room temperature. At the same time, the desired orientation for the application (OLED or field-effect transistor) can be obtained. This review presents the use of molecules with discotic, calamitic and sanidic phases and discusses the sensitivity of the phases with regard to defects depending on the dimensionality of the ordered structure (columns: 1D, smectic layers and sanidic phases: 2D). It presents ways to systematically improve charge carrier mobility by proper variation of the electronic and steric (packing) structure of the constituting molecules and to reach charge carrier mobilities that are close to and comparable to amorphous silicon, with values of 0.1 to 0.7 cm(2)  · V(-1)  · s(-1) . In this context, the significance of cross-linking to stabilize the orientation and liquid crystalline behavior of inorganic/organic hybrids is also discussed. Copyright © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Interlaced crystals having a perfect Bravais lattice and complex chemical order revealed by real-space crystallography

DOE PAGES

Shen, Xiao; Hernandez-Pagan, Emil; Zhou, Wu; ...

2014-11-14

The search for optimal thermoelectric materials aims for structures in which the crystalline order is disrupted to lower the thermal conductivity without degradation of the electron conductivity. Here we report the synthesis and characterization of ternary nanoparticles (two cations and one anion) that exhibit a new form of crystal-line order: an uninterrupted, perfect, global Bravais lattice, in which the two cations exhibit a wide array of distinct ordering patterns within the cation sublattice, form-ing interlaced domains and phases. Partitioning into domains and phases is not unique; the corresponding boundaries have no structural defects or strain and entail no energy cost.more » We call this form of crystalline order “interlaced crystals” and present the example of hexagonal-CuInS 2. Interlacing is possible in multi-cation tetrahedral-ly-bonded compound with an average of two electrons per bond. Interlacing has min-imal effect on electronic properties, but should strongly reduce phonon transport, making interlaced crystals attractive for thermoelectric applications.« less

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

dos Reis, Roberto; Yang, Hao; Ophus, Colin

A key to the unique combination of electronic and optical properties in halide perovskite materials lies in their rich structural complexity. However, their radiation sensitive nature limits nanoscale structural characterization requiring dose efficient microscopic techniques in order to determine their structures precisely. In this work, we determine the space-group and directly image the Br halide sites of CsPbBr 3, a promising material for optoelectronic applications. Based on the symmetry of high-order Laue zone reflections of convergent-beam electron diffraction, we identify the tetragonal (I4/mcm) structural phase of CsPbBr 3 at cryogenic temperature. Electron ptychography provides a highly sensitive phase contrast measurementmore » of the halide positions under low electron-dose conditions, enabling imaging of the elongated Br sites originating from the out-of-phase octahedral rotation viewed along the [001] direction of I4/mcm persisting at room temperature. The measurement of these features and comparison with simulations yield an octahedral rotation angle of 6.5°(±1.5°). Finally, the approach demonstrated here opens up opportunities for understanding the atomic scale structural phenomena applying advanced characterization tools on a wide range of radiation sensitive halide-based all-inorganic and hybrid organic-inorganic perovskites.« less

On the determination of the glass forming ability of AlxZr1-x alloys using molecular dynamics, Monte Carlo simulations, and classical thermodynamics

NASA Astrophysics Data System (ADS)

Harvey, Jean-Philippe; Gheribi, Aïmen E.; Chartrand, Patrice

2012-10-01

In this work, the glass forming ability of Al-Zr alloys is quantified using Monte Carlo (MC) and molecular dynamic (MD) simulations as well as classical thermodynamic calculations. The total energy of each studied structure of the Al-Zr system is described using the modified embedded atom model in the second-nearest-neighbour formalism. The parameterized Al-Zr cross potential which has been extensively validated using available experimental and ab initio data for several solid structures and for the liquid phase is used to evaluate thermodynamic, structural, and physical properties of the glass state and of the fully disordered (FD) face-centered cubic (FCC) solid solution with no short range order (SRO). The local environment of the Al-Zr amorphous phase is identified to be similar to that of a FCC solid structure with short range chemical order. A new approach to model the Gibbs energy of the amorphous phase based on the cluster variation method in the tetrahedron approximation is presented. The Gibbs energy of the fully disordered FCC solid solution with no short range order is determined and compared to the Gibbs energy of the amorphous phase. According to our volumetric and energetic criteria defined in our work to evaluate the possible formation of a glass structure at room temperature and zero pressure, a glass forming range of (0.25≤XZr≤0.75) and of (0.21≤XZr≤0.75) are identified, respectively. All the available quantitative experimental data regarding the amorphization of Al-Zr alloys are compared to the prediction of our MD/MC simulations throughout this study.

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

Flammia, Steven T.; Hamma, Alioscia; Hughes, Taylor L.

We generalize the topological entanglement entropy to a family of topological Renyi entropies parametrized by a parameter alpha, in an attempt to find new invariants for distinguishing topologically ordered phases. We show that, surprisingly, all topological Renyi entropies are the same, independent of alpha for all nonchiral topological phases. This independence shows that topologically ordered ground-state wave functions have reduced density matrices with a certain simple structure, and no additional universal information can be extracted from the entanglement spectrum.

Influence of the Ag concentration on the medium-range order in a CuZrAlAg bulk metallic glass

DOE PAGES

Gammer, C.; Escher, B.; Ebner, C.; ...

2017-03-21

Fluctuation electron microscopy of bulk metallic glasses of CuZrAl(Ag) demonstrates that medium-range order is sensitive to minor compositional changes. Furthermore, by analyzing nanodiffraction patterns medium-range order is detected with crystal-like motifs based on the B2 CuZr structure and its distorted structures resembling the martensitic ones. This result thus demonstrates some structural homology between the metallic glass and its high temperature crystalline phase. The amount of medium-range order seems slightly affected with increasing Ag concentration (0, 2, 5 at.%) but the structural motifs of the medium-range ordered clusters become more diverse at the highest Ag concentration. The decrease of dominant clustersmore » is consistent with the destabilization of the B2 structure measured by calorimetry and accounts for the increased glass-forming ability.« less

Influence of the Ag concentration on the medium-range order in a CuZrAlAg bulk metallic glass

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

Gammer, C.; Escher, B.; Ebner, C.

Fluctuation electron microscopy of bulk metallic glasses of CuZrAl(Ag) demonstrates that medium-range order is sensitive to minor compositional changes. Furthermore, by analyzing nanodiffraction patterns medium-range order is detected with crystal-like motifs based on the B2 CuZr structure and its distorted structures resembling the martensitic ones. This result thus demonstrates some structural homology between the metallic glass and its high temperature crystalline phase. The amount of medium-range order seems slightly affected with increasing Ag concentration (0, 2, 5 at.%) but the structural motifs of the medium-range ordered clusters become more diverse at the highest Ag concentration. The decrease of dominant clustersmore » is consistent with the destabilization of the B2 structure measured by calorimetry and accounts for the increased glass-forming ability.« less

Quasi-Phase-Matched Supercontinuum Generation in Photonic Waveguides

NASA Astrophysics Data System (ADS)

Hickstein, Daniel D.; Kerber, Grace C.; Carlson, David R.; Chang, Lin; Westly, Daron; Srinivasan, Kartik; Kowligy, Abijith; Bowers, John E.; Diddams, Scott A.; Papp, Scott B.

2018-02-01

Supercontinuum generation (SCG) in integrated photonic waveguides is a versatile source of broadband light, and the generated spectrum is largely determined by the phase-matching conditions. Here we show that quasi-phase-matching via periodic modulations of the waveguide structure provides a useful mechanism to control the evolution of ultrafast pulses during supercontinuum generation. We experimentally demonstrate a quasi-phase-matched supercontinuum to the TE20 and TE00 waveguide modes, which enhances the intensity of the SCG in specific spectral regions by as much as 20 dB. We utilize higher-order quasi-phase-matching (up to the 16th order) to enhance the intensity in numerous locations across the spectrum. Quasi-phase-matching adds a unique dimension to the design space for SCG waveguides, allowing the spectrum to be engineered for specific applications.

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

Kaluarachchi, Udhara S.; Taufour, Valentin; Bud'ko, Sergey L.

We report the temperature-pressure-magnetic eld phase diagram of the ferromagnetic Kondolattice CeTiGe 3 determined by means of electrical resistivity measurements. Measurements up to ~5.8GPa reveal a rich phase diagram with multiple phase transitions. At ambient pressure, CeTiGe 3 orders ferromagnetically at T C =14 K. Application of pressure suppresses T C, but a pressure induced ferromagnetic quantum criticality is avoided by the appearance of two new successive transitions for p>4.1GPa that are probably antiferromagnetic in nature. These two transitions are suppressed under pressure, with the lower temperature phase being fully suppressed above 5.3GPa. The critical pressures for the presumed quantummore » phase transitions are p1≅4.1GPa and p2≅5.3GPa. Above 4.1GPa, application of magnetic eld shows a tricritical point evolving into a wing structure phase with a quantum tricritical point at 2.8T at 5.4GPa, where the rst order antiferromagneticferromagnetic transition changes into the second order antiferromagnetic-ferromagnetic transition.« less

Symmetry-Breaking Phase Transition without a Peierls Instability in Conducting Monoatomic Chains

NASA Astrophysics Data System (ADS)

Blumenstein, C.; Schäfer, J.; Morresi, M.; Mietke, S.; Matzdorf, R.; Claessen, R.

2011-10-01

The one-dimensional (1D) model system Au/Ge(001), consisting of linear chains of single atoms on a surface, is scrutinized for lattice instabilities predicted in the Peierls paradigm. By scanning tunneling microscopy and electron diffraction we reveal a second-order phase transition at 585 K. It leads to charge ordering with transversal and vertical displacements and complex interchain correlations. However, the structural phase transition is not accompanied by the electronic signatures of a charge density wave, thus precluding a Peierls instability as origin. Instead, this symmetry-breaking transition exhibits three-dimensional critical behavior. This reflects a dichotomy between the decoupled 1D electron system and the structural elements that interact via the substrate. Such substrate-mediated coupling between the wires thus appears to have been underestimated also in related chain systems.

Structural phase transition and phonon instability in Cu 12Sb 4S 13

DOE PAGES

May, Andrew F.; Delaire, Olivier A.; Niedziela, Jennifer L.; ...

2016-02-08

In this study, a structural phase transition has been discovered in the synthetic tetrahedrite Cu 12Sb 4S 13 at approximately 88 K. Upon cooling, the material transforms from its known cubic symmetry to a tetragonal unit cell that is characterized by an in-plane ordering that leads to a doubling of the unit cell volume. Specific heat capacity measurements demonstrate a hysteresis of more than two degrees in the associated anomaly. A similar hysteresis was observed in powder x-ray diffraction measurements, which also indicate a coexistence of the two phases, and together these results suggest a first-order transition. This structural transitionmore » coincides with a recently-reported metal-insulator transition, and the structural instability is related to the very low thermal conductivity κ in these materials. Inelastic neutron scattering was used to measure the phonon density of states in Cu 12Sb 4S 13 and Cu 10Zn 2Sb 4S 13, both of which possess a localized, low-energy phonon mode associated with strongly anharmonic copper displacements that suppress κ. In Cu 12Sb 4S 13, signatures of the phase transition are observed in the temperature dependence of the localized mode, which disappears at the structural transition. In contrast, in the cubic Zn-doped material, the mode is at slightly higher-energy but observable for all temperatures, though it softens upon cooling.« less

Phase-contrast tomography of sciatic nerves: image quality and experimental parameters

NASA Astrophysics Data System (ADS)

Töpperwien, M.; Krenkel, M.; Ruhwedel, T.; Möbius, W.; Pacureanu, A.; Cloetens, P.; Salditt, T.

2017-06-01

We present propagation-based phase-contrast tomography of mouse sciatic nerves stained with osmium, leading to an enhanced contrast in the myelin sheath around the axons, in order to visualize the threedimensional (3D) structure of the nerve. We compare different experimental parameters and show that contrast and resolution are high enough to identify single axons in the nerve, including characteristic functional structures such as Schmidt-Lanterman incisures.

Role of strongly interacting additives in tuning the structure and properties of polymer systems

NASA Astrophysics Data System (ADS)

Daga, Vikram Kumar

Block copolymer (BCP) nanocomposites are an important class of hybrid materials in which the BCP guides the spatial location and the periodic assembly of the additives. High loadings of well-dispersed nanofillers are generally important for many applications including mechanical reinforcing of polymers. In particular the composites shown in this work might find use as etch masks in nanolithography, or for enabling various phase selective reactions for new materials development. This work explores the use of hydrogen bonding interactions between various additives (such as homopolymers and non-polymeric additives) and small, disordered BCPs to cause the formation of well-ordered morphologies with small domains. A detailed study of the organization of homopolymer chains and the evolution of structure during the process of ordering is performed. The results demonstrate that by tuning the selective interaction of the additive with the incorporating phase of the BCP, composites with significantly high loadings of additives can be formed while maintaining order in the BCP morphology. The possibility of high and selective loading of additives in one of the phases of the ordered BCP composite opens new avenues due to high degree of functionalization and the proximity of the additives within the incorporating phase. This aspect is utilized in one case for the formation of a network structure between adjoining additive cores to derive mesoporous inorganic materials with their structures templated by the BCP. The concept of additive-driven assembly is extended to formulate BCPadditive blends with an ability to undergo photo-induced ordering. Underlying this strategy is the ability to transition a weakly interacting additive to its strongly interacting form. This strategy provides an on-demand, non-intrusive route for formation of well-ordered nanostructures in arbitrarily defined regions of an otherwise disordered material. The second area explored in this dissertation deals with the incorporation of additives into photoresists for next generation extreme ultra violet (EUV) photolithography applications. The concept of hydrogen bonding between the additives and the polymeric photoresist was utilized to cause formation of a physical network that is expected to slow down the diffusion of photoacid leading to better photolithographic performance (25-30 nm resolution obtained).

Nonlinear evolution of energetic-particles-driven waves in collisionless plasmas

NASA Astrophysics Data System (ADS)

Li, Shuhan; Liu, Jinyuan; Wang, Feng; Shen, Wei; Li, Dong

2018-06-01

A one-dimensional electrostatic collisionless particle-in-cell code has been developed to study the nonlinear interaction between electrostatic waves and energetic particles (EPs). For a single wave, the results are clear and agree well with the existing theories. For coexisting two waves, although the mode nonlinear coupling between two wave fields is ignored, the second-order phase space islands can still exist between first-order islands generated by the two waves. However, the second-order phase islands are not formed by the superposed wave fields and the perturbed motions of EPs induced by the combined effect of two main resonances make these structures in phase space. Owing to these second-order islands, energy can be transferred between waves, even if the overlap of two main resonances never occurs. Depending on the distance between the main resonance islands in velocity space, the second-order island can affect the nonlinear dynamics and saturations of waves.

Honeycomb Films with Core-Shell Dispersed Phases Prepared by the Combination of Breath Figures and Phase Separation Process of Ternary Blends.

PubMed

Del Campo, A; de León, A S; Rodríguez-Hernández, J; Muñoz-Bonilla, A

2017-03-21

Herein, we propose a strategy to fabricate core-shell microstructures ordered in hexagonal arrays by combining the breath figures approach and phase separation of immiscible ternary blends. This simple strategy to fabricate these structures involves only the solvent casting of a ternary polymer blend under moist atmosphere, which provides a facile and low-cost fabrication method to obtain the porous structures with a core-shell morphology. For this purpose, blends consisting of polystyrene (PS) as a major component and PS 40 -b-P(PEGMA300) 48 amphiphilic copolymer and polydimethylsiloxane (PDMS) as minor components were dissolved in tetrahydrofuran and cast onto glass wafers under humid conditions, 70% of relative humidity. The resulting porous morphologies were characterized by optical and confocal Raman microscopy. In particular, confocal Raman results demonstrated the formation of core-shell morphologies into the ordered pores, in which the PS forms the continuous matrix, whereas the other two phases are located into the cavities (PDMS is the core while the amphiphilic copolymer is the shell). Besides, by controlling the weight ratio of the polymer blends, the structural parameters of the porous structure such as pore diameter and the size of the core can be effectively tuned.

Nonequilibrium transitions in complex networks: A model of social interaction

NASA Astrophysics Data System (ADS)

Klemm, Konstantin; Eguíluz, Víctor M.; Toral, Raúl; San Miguel, Maxi

2003-02-01

We analyze the nonequilibrium order-disorder transition of Axelrod’s model of social interaction in several complex networks. In a small-world network, we find a transition between an ordered homogeneous state and a disordered state. The transition point is shifted by the degree of spatial disorder of the underlying network, the network disorder favoring ordered configurations. In random scale-free networks the transition is only observed for finite size systems, showing system size scaling, while in the thermodynamic limit only ordered configurations are always obtained. Thus, in the thermodynamic limit the transition disappears. However, in structured scale-free networks, the phase transition between an ordered and a disordered phase is restored.

Reconciliation of local and long-range tilt correlations in underdoped La 2-xBa xCuO 4(0 ≤ x ≤ 0.155)

DOE PAGES

Bozin, Emil S.; Zhong, Ruidan; Knox, Kevin R.; ...

2015-02-26

A long standing puzzle regarding the disparity of local and long range CuO₆ octahedral tilt correlations in the underdoped regime of La₂₋ xBa xCuO₄ is addressed by utilizing complementary neutron powder diffraction and inelastic neutron scattering (INS) approaches. Long-range and static CuO₆ tilt order with orthogonally inequivalent Cu-O bonds in the CuO₂ planes in the low temperature tetragonal (LTT) phase is succeeded on warming through the low-temperature transition by one with orthogonally equivalent bonds in the low temperature orthorhombic (LTO) phase. In contrast, the signatures of LTT-type tilts in the instantaneous local atomic structure persist on heating throughout the LTOmore » crystallographic phase on the nanoscale, although becoming weaker as temperature increases. Analysis of the INS spectra for the x = 1/8 composition reveals the dynamic nature of the LTT-like tilt fluctuations within the LTO phase and their 3D character. The doping dependence of relevant structural parameters indicates that the magnitude of the Cu-O bond anisotropy has a maximum at x = 1/8 doping where bulk superconductivity is most strongly suppressed, suggesting that the structural anisotropy might be influenced by electron-phonon coupling and the particular stability of the stripe-ordered phase at this composition. The bond-length modulation that pins stripe order is found to be remarkably subtle, with no anomalous bond length disorder at low temperature, placing an upper limit on any in-plane Cu-O bondlength anisotropy. The results further reveal that although appreciable octahedral tilts persist through the high-temperature transition and into the high temperature tetragonal (HTT) phase, there is no significant preference between different tilt directions in the HTT regime. As a result, this study also exemplifies the importance of a systematic approach using complementary techniques when investigating systems exhibiting a large degree of complexity and subtle structural responses.« less

Structural mechanism of the formation of mineral Na-tveitite-a new type of phase with a fluorite-derivative structure-in the NaF-CaF{sub 2}-(Y,Ln)F{sub 3} natural system

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

Golubev, A. M., E-mail: fluorides@ns.crys.ras.ru; Otroshchenko, L. P.; Sobolev, B. P.

2012-03-15

Relationships between the chemical compositions and structures of the mineral tveitite from the southern Norway pegmatites (with the idealized formula Ca{sub 14}Y{sub 5}F{sub 43}) and Na-tveitite from the Rov mountain (Keivy, Kola Peninsula) Na{sub 2.5}Ca{sub 10}Ln{sub 1.5}Y{sub 5}F{sub 42} are considered. According to the structural mechanism of its formation, Na-tveitite is a nanocomposite crystal based on the crystalline matrix Ca{sub 14}Y{sub 5}F{sub 43} with the ordered arrangement of {l_brace}Ca{sub 8}[CaY{sub 5}]F{sub 69}{r_brace} clusters which contain anionic {l_brace}F{sub 13}{r_brace} cuboctahedra with F{sup 1-} at the center. When Na-tveitite is formed, 29% of these clusters are statistically replaced by Na-'Y' clusters {l_brace}[Na{submore » 0.5}(Y,Ln){sub 0.5}]{sub 14}F{sub 64}{r_brace} with {l_brace}F{sub 8}{r_brace} cubes at the center (analogs of matrix fluorite groups {l_brace}Ca{sub 14}F{sub 64}{r_brace}). This replacement gives rise to composition-imperfect (Na, Ca, 'Y') cationic positions and occupancy-deficient F positions, which correspond to {l_brace}F{sub 13}{r_brace} cuboctahedra and the {l_brace}F{sub 8}{r_brace} cubes that replace them. The difference between Na-tveitite and fluorite phases M{sub 1-x}R{sub x}F{sub 2+x} is as follows: its matrix is the structure of the ordered phase (tveitite) into which Na-containing rare earth fragments of fluorite-type structure are incorporated instead of ordered-phase structural blocks (clusters).« less

The optical gap in VO2 insulating phases is dominated by Coulomb repulsion

NASA Astrophysics Data System (ADS)

Hendriks, Christopher; Walter, Eric; Krakauer, Henry; Huffman, Tyler; Qazilbash, Mumtaz

Under doping, tensile strain or heating, vanadium dioxide (VO2) transforms from an insulating monoclinic (M1) to a metallic rutile (R) phase, progressing through intermediate insulating triclinic (T) and magnetic (M2) phases. Broadband optical spectroscopy data have been obtained on the T and M2 phases in the same sample. While only half the V atoms are dimerized in M2 compared to M1 and T, the measured optical gap is essentially unaltered by the first-order structural phase transition between them. Moreover, the optical interband features in the T and M2 phases are remarkably similar to those previously observed in the well-studied M1 phase. This shows that the electronic structure is insensitive to the lattice structure. Our ab-initio HSE optical conductivity calculations on the insulating phases of VO2 are in excellent agreement with the experimental measurements. We will discuss the choice of α, the fraction of exact exchange. As the energy gap is insensitive to the different lattice structures of the three insulating phases, we rule out Peierls effects as the dominant contributor to the opening of the gap. Rather, the energy gap arises from intra-atomic Coulomb correlations. Supported by ONR.

Direct-method SAD phasing with partial-structure iteration: towards automation.

PubMed

Wang, J W; Chen, J R; Gu, Y X; Zheng, C D; Fan, H F

2004-11-01

The probability formula of direct-method SAD (single-wavelength anomalous diffraction) phasing proposed by Fan & Gu (1985, Acta Cryst. A41, 280-284) contains partial-structure information in the form of a Sim-weighting term. Previously, only the substructure of anomalous scatterers has been included in this term. In the case that the subsequent density modification and model building yields only structure fragments, which do not straightforwardly lead to the complete solution, the partial structure can be fed back into the Sim-weighting term of the probability formula in order to strengthen its phasing power and to benefit the subsequent automatic model building. The procedure has been tested with experimental SAD data from two known proteins with copper and sulfur as the anomalous scatterers.

Complex Fluids at Interfaces and Interfaces of Complex Fluids

NASA Astrophysics Data System (ADS)

Nouri, Mariam

The present thesis deals with two independent projects and is consequently divided into two parts. The first part details a computational study of the fluid structure of ring-shaped molecules and their positional and orientational molecular organizations in different degrees of confinement, while the second part concerns an experimental study of phase behavior and interfacial phenomena in confined colloid-polymer systems. In the first part, ring-shaped molecules are studied using Monte Carlo simulation techniques in one, two and three dimensions. The model used to describe ring-shaped molecules is composed of hard-spheres linked together to form planar rigid rings. For rings of various sizes and for a wide range of densities, positional and orientational orderings are reported in forms of pair distribution functions of the ring centers and correlation functions of the ring normal orientations. Special emphasis is given to understand structural formation at interfaces, i.e., the structure and orderings of these molecules when they are confined to two dimensions. In a plane but the rings themselves are free to rotate around all axes, nematic ordering is observed at sufficiently high densities. In the second part, phase equilibria of confined aqueous colloid-polymer systems are studied experimentally using fluorescence microscopy. Aqueous mixtures of fluorescent polystyrene spheres and polyacrylamide are confined between a glass slide and a coverslip. The phase diagram is determined as a function of the colloidal and polymer concentrations. Liquid-liquid phase coexistence between a colloid-rich phase and a polymer-rich phase occurs at intermediate polymer concentrations, while liquid-solid phase coexistence between a polymer-rich liquid and a colloid-rich solid is observed at high polymer concentrations. Interfacial thickness and tension of the interface between these coexisting phases are measured using image analysis techniques. It is also observed that the colloid-rich solid and liquid domains coarsen mainly by Ostwald ripening.

Topological Ordering and Viscosity in the Glassy Ge-Se System: The Search for a Structural or Dynamical Signature of the Intermediate Phase

NASA Astrophysics Data System (ADS)

Zeidler, Anita; Salmon, Philip S.; Whittaker, Dean A. J.; Pizzey, Keiron J.; Hannon, Alex C.

2017-11-01

The topological ordering of the network structure in vitreous Ge_xSe_{1-x} was investigated across most of the glass-forming region (0 ≤ x ≤ 0.4) by using high-resolution neutron diffraction to measure the Bhatia-Thornton number-number partial structure factor. This approach gives access to the composition dependence of the mean coordination number \\bar{n} and correlation lengths associated with the network ordering. The thermal properties of the samples were also measured by using temperature-modulated differential scanning calorimetry. The results do not point to a structural origin of the so-called intermediate phase, which in our work is indicated for the composition range 0.175(8) ≤ x ≤ 0.235(8) by a vanishingly-small non-reversing enthalpy near the glass transition. The midpoint of this range coincides with the mean-field expectation of a floppy-to-rigid transition at x = 0.20. The composition dependence of the liquid viscosity, as taken from the literature, was also investigated to look for a dynamical origin of the intermediate phase, using the Mauro-Yue-Ellison-Gupta-Allan (MYEGA) model to estimate the viscosity at the liquidus temperature. The evidence points to a maximum in the viscosity at the liquidus temperature, and a minimum in the fragility index, for the range 0.20 ≤ x ≤ 0.22. The utility of the intermediate phase as a predictor of the material properties in network glass-forming systems is discussed.

Controlling the growth of multiple ordered heteromolecular phases by utilizing intermolecular repulsion

NASA Astrophysics Data System (ADS)

Henneke, Caroline; Felter, Janina; Schwarz, Daniel; Stefan Tautz, F.; Kumpf, Christian

2017-06-01

Metal/organic interfaces and their structural, electronic, spintronic and thermodynamic properties have been investigated intensively, aiming to improve and develop future electronic devices. In this context, heteromolecular phases add new design opportunities simply by combining different molecules. However, controlling the desired phases in such complex systems is a challenging task. Here, we report an effective way of steering the growth of a bimolecular system composed of adsorbate species with opposite intermolecular interactions--repulsive and attractive, respectively. The repulsive species forms a two-dimensional lattice gas, the density of which controls which crystalline phases are stable. Critical gas phase densities determine the constant-area phase diagram that describes our experimental observations, including eutectic regions with three coexisting phases. We anticipate the general validity of this type of phase diagram for binary systems containing two-dimensional gas phases, and also show that the density of the gas phase allows engineering of the interface structure.

A reversible phase transition for sodium insertion in anatase TiO 2

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

Li, Wei; Fukunishi, Mika; Morgan, Benjamin J.

Anatase TiO 2 is a potential negative electrode for sodium-ion batteries. The sodium storage mechanism is, however, still under debate, yet its comprehension is required to optimize the electrochemical properties. To clarify the sodium storage mechanism occurring in anatase, we have used both electrochemical and chemical routes from which we obtained similar trends. During the first discharge, an irreversible plateau region is observed which corresponds to the insertion of Na+ within the interstitial sites of anatase and is accompanied by a drastic loss of the long-range order as revealed by X-ray diffraction, high resolution of high angle annular dark-field scanningmore » transmission electron microscope (HAADF-STEM), and pair distribution function (PDF) analysis. Further structural analysis of the total scattering data indicates that the sodiated phase displays a layered-like rhombohedral R3m structure built from the stacking of Ti and Na slabs. Because of the initial 3D network of anatase, the reduced phase shows strong disorder due to cationic intermixing between the Ti and Na slabs and the refined chemical formula is (Na 0.43Ti 0.57) 3a 0.22Na 0.39Ti 0.39) 3bO 2, where refers to vacancy. The presence of high valence Ti ions in the Na layers induces a contraction of the c-parameter as compared to the ordered phase. Upon desodiation, the structure further amorphized and the local structure probed by PDF is shown to be similar to the anatase TiO 2, suggesting that the 3D network is recovered. The reversible sodium insertion/deinsertion is thus attributed to the rhombohedral active phase formed during the first discharge, and an oxidized phase featuring the local structure of anatase. Due to the amorphous nature of the two phases, the potential-composition curves are characterized by a sloping curve. Lastly, a comparison between the intercalation of lithium and sodium into anatase TiO 2 performed by DFT calculations confirmed that, for the sodiated phase, the rhombohedral structure is more stable than the tetragonal phase observed during the lithiation of nanoparticles.« less

A reversible phase transition for sodium insertion in anatase TiO 2

DOE PAGES

Li, Wei; Fukunishi, Mika; Morgan, Benjamin J.; ...

2017-02-07

Anatase TiO 2 is a potential negative electrode for sodium-ion batteries. The sodium storage mechanism is, however, still under debate, yet its comprehension is required to optimize the electrochemical properties. To clarify the sodium storage mechanism occurring in anatase, we have used both electrochemical and chemical routes from which we obtained similar trends. During the first discharge, an irreversible plateau region is observed which corresponds to the insertion of Na+ within the interstitial sites of anatase and is accompanied by a drastic loss of the long-range order as revealed by X-ray diffraction, high resolution of high angle annular dark-field scanningmore » transmission electron microscope (HAADF-STEM), and pair distribution function (PDF) analysis. Further structural analysis of the total scattering data indicates that the sodiated phase displays a layered-like rhombohedral R3m structure built from the stacking of Ti and Na slabs. Because of the initial 3D network of anatase, the reduced phase shows strong disorder due to cationic intermixing between the Ti and Na slabs and the refined chemical formula is (Na 0.43Ti 0.57) 3a 0.22Na 0.39Ti 0.39) 3bO 2, where refers to vacancy. The presence of high valence Ti ions in the Na layers induces a contraction of the c-parameter as compared to the ordered phase. Upon desodiation, the structure further amorphized and the local structure probed by PDF is shown to be similar to the anatase TiO 2, suggesting that the 3D network is recovered. The reversible sodium insertion/deinsertion is thus attributed to the rhombohedral active phase formed during the first discharge, and an oxidized phase featuring the local structure of anatase. Due to the amorphous nature of the two phases, the potential-composition curves are characterized by a sloping curve. Lastly, a comparison between the intercalation of lithium and sodium into anatase TiO 2 performed by DFT calculations confirmed that, for the sodiated phase, the rhombohedral structure is more stable than the tetragonal phase observed during the lithiation of nanoparticles.« less

Motor expertise modulates the unconscious processing of human body postures.

PubMed

Güldenpenning, Iris; Koester, Dirk; Kunde, Wilfried; Weigelt, Matthias; Schack, Thomas

2011-09-01

Little is known about the cognitive background of unconscious visuomotor control of complex sports movements. Therefore, we investigated the extent to which novices and skilled high-jump athletes are able to identify visually presented body postures of the high jump unconsciously. We also asked whether or not the manner of processing differs (qualitatively or quantitatively) between these groups as a function of their motor expertise. A priming experiment with not consciously perceivable stimuli was designed to determine whether subliminal priming of movement phases (same vs. different movement phases) or temporal order (i.e. natural vs. reversed movement order) affects target processing. Participants had to decide which phase of the high jump (approach vs. flight phase) a target photograph was taken from. We found a main effect of temporal order for skilled athletes, that is, faster reaction times for prime-target pairs that reflected the natural movement order as opposed to the reversed movement order. This result indicates that temporal-order information pertaining to the domain of expertise plays a critical role in athletes' perceptual capacities. For novices, data analyses revealed an interaction between temporal order and movement phases. That is, only the reversed movement order of flight-approach pictures increased processing time. Taken together, the results suggest that the structure of cognitive movement representation modulates unconscious processing of movement pictures and points to a functional role of motor representations in visual perception.

Structural and elastic properties of InX (X = P, As, Sb) at pressure and room temperature

NASA Astrophysics Data System (ADS)

Pawar, Pooja; Singh, Sadhna

2018-06-01

We have investigated the pressure-induced phase transition of InX (X = P, As, Sb) from Zinc-Blende (ZB) to NaCl structure by using realistic interaction potential model involving the effect of temperature. This model consists of Coulomb interaction, three-body interaction and short-range overlap repulsive interaction upto the second nearest neighbor involving temperature. Phase-transition pressure is associated with a sudden collapse in volume, showing the incidence of first-order phase transition. The phase-transition pressure is associated with volume collapses, and the elastic constants obtained from the present model indicate good agreement with the available experimental and theoretical data.

Positional ordering of hard adsorbate particles in tubular nanopores

NASA Astrophysics Data System (ADS)

Gurin, Péter; Varga, Szabolcs; Martínez-Ratón, Yuri; Velasco, Enrique

2018-05-01

The phase behavior and structural properties of a monolayer of hard particles is examined in such a confinement where the adsorbed particles are constrained to the surface of a narrow hard cylindrical pore. The diameter of the pore is chosen such that only first- and second-neighbor interactions occur between the hard particles. The transfer operator method of [Percus and Zhang, Mol. Phys. 69, 347 (1990), 10.1080/00268979000100241] is reformulated to obtain information about the structure of the monolayer. We have found that a true phase transition is not possible in the examined range of pore diameters. The monolayer of hard spheres undergoes a structural change from fluidlike order to a zigzaglike solid one with increasing surface density. The case of hard cylinders is different in the sense that a layering takes place continuously between a low-density one-row and a high-density two-row monolayer. Our results reveal a clear discrepancy with classical density functional theories, which do not distinguish smecticlike ordering in bulk from that in narrow periodic pores.

Synthesis, crystal structure and electronic structure of the binary phase Rh{sub 2}Cd{sub 5}

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

Koley, Biplab; Chatterjee, S.; Jana, Partha P., E-mail: ppj@chem.iitkgp.ernet.in

2017-02-15

A new phase in the Rh-Cd binary system - Rh{sub 2}Cd{sub 5} has been identified and characterized by single crystal X-ray diffraction and Energy dispersive X-ray analysis. The stoichiometric compound Rh{sub 2}Cd{sub 5} crystallizes with a unit cell containing 14 atoms, in the orthorhombic space group Pbam (55). The crystal structure of Rh{sub 2}Cd{sub 5} can be described as a defect form of the In{sub 3}Pd{sub 5} structure with ordered vacancies, formed of two 2D atomic layers with the stacking sequence: ABAB. The A type layers consist of (3.6.3.6)-Kagomé nets of Cd atoms while the B type layers consist ofmore » (3{sup 5}) (3{sup 7})- nets of both Cd and Rh atoms. The stability of this line phase is investigated by first principle electronic structure calculations on the model of ordered Rh{sub 2}Cd{sub 5}. - Graphical abstract: (3.6.3.6)-Kagomé nets of cadmium atoms (top) and (3{sup 5}) (3{sup 7})- nets of both cadmium and rhodium atoms (bottom) in the structure of Rh{sub 2}Cd{sub 5}.« less

Phases of higher spin black holes: Hawking-Page, transitions between black holes, and a critical point

NASA Astrophysics Data System (ADS)

Bañados, Máximo; Düring, Gustavo; Faraggi, Alberto; Reyes, Ignacio A.

2017-08-01

We study the thermodynamic phase diagram of three-dimensional s l (N ;R ) higher spin black holes. By analyzing the semiclassical partition function we uncover a rich structure that includes Hawking-Page transitions to the AdS3 vacuum, first order phase transitions among black hole states, and a second order critical point. Our analysis is explicit for N =4 but we extrapolate some of our conclusions to arbitrary N . In particular, we argue that even N is stable in the ensemble under consideration but odd N is not.

Chiral phase structure of three flavor QCD at vanishing baryon number density

DOE PAGES

Bazavov, A.; Ding, H. -T.; Hegde, P.; ...

2017-04-12

In this paper, we investigate the phase structure of QCD with three degenerate quark flavors as a function of the degenerate quark masses at vanishing baryon number density. We use the highly improved staggered quarks on lattices with temporal extent N τ = 6 and perform calculations for six values of quark masses, which in the continuum limit correspond to pion masses in the range 80 MeV ≲ m π ≲ 230 MeV. By analyzing the volume and temperature dependence of the chiral condensate and chiral susceptibility, we find no direct evidence for a first-order phase transition in this rangemore » of pion mass values. Finally, relying on the universal scaling behaviors of the chiral observables near an anticipated chiral critical point, we estimate an upper bound for the critical pion mass m c π ≲ 50 MeV, below which a region of first-order chiral phase transition is favored.« less

Quantum simulation of thermally-driven phase transition and oxygen K-edge x-ray absorption of high-pressure ice

PubMed Central

Kang, Dongdong; Dai, Jiayu; Sun, Huayang; Hou, Yong; Yuan, Jianmin

2013-01-01

The structure and phase transition of high-pressure ice are of long-standing interest and challenge, and there is still a huge gap between theoretical and experimental understanding. The quantum nature of protons such as delocalization, quantum tunneling and zero-point motion is crucial to the comprehension of the properties of high-pressure ice. Here we investigated the temperature-induced phase transition and oxygen K-edge x-ray absorption spectra of ice VII, VIII and X using ab initio path-integral molecular dynamics simulations. The tremendous difference between experiments and the previous theoretical predictions is closed for the phase diagram of ice below 300 K at pressures up to 110 GPa. Proton tunneling assists the proton-ordered ice VIII to transform into proton-disordered ice VII where only thermal activated proton-transfer cannot occur. The oxygen K edge with its shift is sensitive to the order-disorder transition, and therefore can be applied to diagnose the dynamics of ice structures. PMID:24253589

The structure and ordering of ɛ-MnO 2

NASA Astrophysics Data System (ADS)

Kim, Chang-Hoon; Akase, Zentaro; Zhang, Lichun; Heuer, Arthur H.; Newman, Aron E.; Hughes, Paula J.

2006-03-01

The presence of ɛ-MnO 2 as a major component of electrolytic manganese dioxide (EMD) has been demonstrated by a combined X-ray diffraction/transmission electron microscopy (TEM) study. ɛ-MnO 2 usually has a partially ordered defect NiAs structure containing 50% cation vacancies; these vacancies can be fully ordered by a low temperature (200 °C) heat treatment to form a pseudohexagonal but monoclinic superlattice. Numerous fine-scale anti-phase domain boundaries are present in ordered ɛ-MnO 2 and cause extensive peak broadening and a massive shift of a very intense, 0.37 nm superlattice peak. This suggests a radically different explanation of the ubiquitous, very broad ˜0.42 nm peak (˜21-22° 2 θ, Cu Kα radiation) in EMDs, which heretofore has been attributed to Ramsdellite containing numerous planar defects. This work confirms the multi-phase model of equiaxed EMDs proposed by Heuer et al. [ITE Lett. 1(6) (2000) B50; Proc. Seventh Int. Symp. Adv. Phys. Fields 92 (2001)], rather than the defective single-phase model of Chabre and Pannetier [Prog. Solid State Chem. 23 (1995) 1] and Bowden et al. [ITE Lett. 4(1) (2003) B1].

Conformational and orientational order and disorder in solid polytetrafluoroethylene

NASA Astrophysics Data System (ADS)

Sprik, Michiel; Rothlisberger, Ursula; Klein, Michael L.

The low pressure phase diagram of solid polytetrafluoroethylene (PTFE/Teflon) has been investigated using constant temperature-constant pressure molecular dynamics techniques and a new all-atom potential model for fluorocarbons. The simulation was started in an ordered low temperature phase in which the molecules are parallel and have a helical conformation with a pitch of uniform magnitude and sign (chirality). In accordance with experiment, a transition to an orientationally disordered state is observed upon heating. The coherent helical winding of CF2 groups also disappears abruptly at the transition but short helical segments remain and become equally distributed between left and right chirality with increasing temperature. The orientational and conformational disorder is accompanied by translational diffusion along the chain direction. At a still higher temperature melting sets in. On cooling, the disordered solid phase is recovered and its structure is shown to be identical to that generated on heating. On further cooling, a spontaneous ordering transition is observed but the system fails to recover a uniform helical ground state. Instead, the high pressure ordered monoclinic all- trans (alkane-like) structure is obtained: an observation that indicates a deficiency in the potential model.

The high pressure crystal structures of tin sulphate: a case study for maximal information recovery from 2D powder diffraction data

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

Hinrichsen, Bernd; Dinnebier, Robert E.; Liu, Haozhe

2008-12-09

Our recently proposed method for automatic detection, calibration and evaluation of Debye-Scherrer ellipses using pattern recognition techniques and advanced signal filtering was applied to 2D powder diffraction data of tin sulphate in dependence on pressure. Three phase transitions towards higher pressure could be identified, and their respective crystal structures have been determined. The high pressure behaviour of the stereoactive lone pair of Sn{sup 2+} was investigated. At ambient conditions, SnSO{sub 4} crystallizes in a strongly distorted Barite structure type in space group Pnma (phase I). In the pressure range between P = 0.15 and P = 0.2 GPa, it exhibitsmore » a displacive second order phase transition into a structure with space group P112{sub 1}/a (phase II at P = 0.2 GPa: a = 8.7022(9) {angstrom}, b = 5.3393(5) {angstrom}, c = 7.0511(6) A, y = 89.90(1){sup o}). A second displacive phase transition occurs between P = 4.40 and P = 5.07 GPa into another structure with space group PI (phase III at P = 13.5 GPa: a = 8.067(3) {angstrom}, b = 5.141(2) {angstrom}, c = 6.609(2) {angstrom}, a = 90.56(3){sup o}, {beta} = 90.65(2){sup o}, y = 89.46(2){sup o}). A third displacive phase transition towards another crystal structure in space group P1 occurs between P = 13.6 and P = 15.3 GPa (phase IV at P = 20.5 GPa: a = 7.889(5) {angstrom}, b = 5.028(3) {angstrom}, c = 6.462(3) {angstrom}, a = 90.99(3){sup o}, {beta}=91.01(3){sup o}, y = 89.89(4){sup o}). A non-linear compression behaviour over the entire pressure range is observed, which can be described by three Vinet relations in the ranges from P = 0.21 to 4.4 GPa, from P = 5.07 to 13.55 GPa and from P = 15.26 to 20.5 GPa. The extrapolated bulk moduli of the high-pressure phases were determined to K{sub 0} = 48(1) GPa for phase II, K{sub 0} = 56(2) GPa for phase III, and K{sub 0} = 51(13) GPa for phase IV. The crystal structures of all phases are refined against X-ray powder diffraction data measured at several pressures between 0.15 and 20.5 GPa. The structural phase transitions of SnSO{sub 4} are mainly characterized by a reorientation of the SO{sub 4} tetrahedra, in order to optimize crystal packing. With increasing pressure, the lone pair which is localized at Sn{sup 2+} increasingly adopts pure s-character.« less

Structural steady states and relaxation oscillations in a two-phase fluid under shear flow: Experiments and phenomenological model

NASA Astrophysics Data System (ADS)

Courbin, L.; Benayad, A.; Panizza, P.

2006-01-01

By means of several rheophysics techniques, we report on an extensive study of the couplings between flow and microstructures in a two-phase fluid made of lamellar (Lα) and sponge (L3) phases. Depending on the nature of the imposed dynamical parameter (stress or shear rate) and on the experimental conditions (brine salinity or temperature), we observe several different structural steady states consisting of either multilamellar droplets (with or without a long range order) or elongated (L3) phase domains. Two different astonishing phenomena, shear-induced phase inversion and relaxation oscillations, are observed. We show that (i) phase inversion is related to a shear-induced topological change between monodisperse multilamellar droplets and elongated structures and (ii) droplet size relaxation oscillations result from a shear-induced change of the surface tension between both coexisting (Lα) and (L3) phases. To explain these relaxation oscillations, we present a phenomenological model and compare its numerical predictions to our experimental results.

Nonequilibrium phase transitions of sheared colloidal microphases: Results from dynamical density functional theory

NASA Astrophysics Data System (ADS)

Stopper, Daniel; Roth, Roland

2018-06-01

By means of classical density functional theory and its dynamical extension, we consider a colloidal fluid with spherically symmetric competing interactions, which are well known to exhibit a rich bulk phase behavior. This includes complex three-dimensional periodically ordered cluster phases such as lamellae, two-dimensional hexagonally packed cylinders, gyroid structures, or spherical micelles. While the bulk phase behavior has been studied extensively in earlier work, in this paper we focus on such structures confined between planar repulsive walls under shear flow. For sufficiently high shear rates, we observe that microphase separation can become fully suppressed. For lower shear rates, however, we find that, e.g., the gyroid structure undergoes a kinetic phase transition to a hexagonally packed cylindrical phase, which is found experimentally and theoretically in amphiphilic block copolymer systems. As such, besides the known similarities between the latter and colloidal systems regarding the equilibrium phase behavior, our work reveals further intriguing nonequilibrium relations between copolymer melts and colloidal fluids with competing interactions.

Charge disproportionation of mixed-valent Cr triggered by Bi lone-pair effect in the A -site-ordered perovskite BiC u3C r4O12

NASA Astrophysics Data System (ADS)

Etter, Martin; Isobe, Masahiko; Sakurai, Hiroya; Yaresko, Alexander; Dinnebier, Robert E.; Takagi, Hidenori

2018-05-01

A new A -site-ordered perovskite BiC u3C r4O12 is synthesized under a high pressure of 7.7 GPa. A phase transition from a paramagnetic metal to a ferrimagnetic metal is observed at Tc=190 K accompanied with a structural change from cubic to monoclinic. Structural analysis of the low-temperature monoclinic phase reveals that this transition represents a charge disproportionation of C r3.75 + into C r4 + and C r3.5 + . We argue that the asymmetric displacement of Bi caused by a lone-pair effect triggers the formation of a dimeric Cr4+2O5 unit and leads to an ordering of C r4 + and C r3.5 + below the transition.

Pressure-induced magnetic collapse and metallization of TlF e1.6S e2

NASA Astrophysics Data System (ADS)

Naumov, P. G.; Filsinger, K.; Shylin, S. I.; Barkalov, O. I.; Ksenofontov, V.; Qi, Y.; Palasyuk, T.; Schnelle, W.; Medvedev, S. A.; Greenblatt, M.; Felser, C.

2017-08-01

The crystal structure, magnetic ordering, and electrical resistivity of TlF e1.6S e2 were studied at high pressures. Below ˜7 GPa , TlF e1.6S e2 is an antiferromagnetically ordered semiconductor with a ThC r2S i2 -type structure. The insulator-to-metal transformation observed at a pressure of ˜7 GPa is accompanied by a loss of magnetic ordering and an isostructural phase transition. In the pressure range ˜7.5 -11 GPa a remarkable downturn in resistivity, which resembles a superconducting transition, is observed below 15 K. We discuss this feature as the possible onset of superconductivity originating from a phase separation in a small fraction of the sample in the vicinity of the magnetic transition.

High pressure cosmochemistry of major planetary interiors: Laboratory studies of the water-rich region of the system ammonia-water

NASA Technical Reports Server (NTRS)

Nicol, Malcolm; Johnson, Mary; Boone, Steven; Cynn, Hyunchee

1987-01-01

Several studies relative to high pressure cosmochemistry of major planetary interiors are summarized. The behavior of gas-ice mixtures at very high pressures, studies of the phase diagram of (NH3) sub x (H2O) sub 1-x at pressures to 5GPa and temperatures from 240 to 370 K, single crystal growth of ammonia dihydrate at room temperature in order to determine their structures by x-ray diffraction, spectroscopy of chemical reactions during shock compression in order to evaluate how the reactions affect the interpretation of equation of state data obtained by shock methods, and temperature and x-ray diffraction measurements made on resistively heated wire in diamond anvil cells in order to obtain phase and structural data relevant to the interiors of terrestrial planets are among the studies discussed.

Molecular beam epitaxy-grown wurtzite MgS thin films for solar-blind ultra-violet detection

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

Lai, Y. H.; He, Q. L.; Department of Physics and William Mong Institute of Nano Science and Technology, The Hong Kong University of Science and Technology, HKSAR, People's Republic of China

2013-04-29

Molecular beam epitaxy grown MgS on GaAs(111)B substrate was resulted in wurtzite phase, as demonstrated by detailed structural characterizations. Phenomenological arguments were used to account for why wurtzite phase is preferred over zincblende phase or its most stable rocksalt phase. Results of photoresponse and reflectance measurements performed on wurtzite MgS photodiodes suggest a direct bandgap at around 5.1 eV. Their response peaks at 245 nm with quantum efficiency of 9.9% and enjoys rejection of more than three orders at 320 nm and close to five orders at longer wavelengths, proving the photodiodes highly competitive in solar-blind ultraviolet detection.

Self-assembly of Nano-rods in Photosensitive Phase Separation

NASA Astrophysics Data System (ADS)

Liu, Ya; Kuksenok, Olga; Maresov, Egor; Balazs, Anna

2012-02-01

Computer simulations reveal how photo-induced chemical reactions in polymeric mixtures can be exploited to create long-range order in materials whose features range from the sub-micron to the nanoscale. The process is initiated by shining a spatially uniform light on a photosensitive AB binary blend, which thereby undergoes both a reversible chemical reaction and phase separation. When a well-collimated, higher intensity light is rastered over the sample, the system forms defect-free, spatially periodic structures. We now build on this approach by introducing nanorods that have a preferential affinity for one the phases in a binary mixture. By rastering over the sample with the higher intensity light, we can create ordered arrays of rods within periodically ordered materials in essentially one processing step.

Adaptive feedforward control of non-minimum phase structural systems

NASA Astrophysics Data System (ADS)

Vipperman, J. S.; Burdisso, R. A.

1995-06-01

Adaptive feedforward control algorithms have been effectively applied to stationary disturbance rejection. For structural systems, the ideal feedforward compensator is a recursive filter which is a function of the transfer functions between the disturbance and control inputs and the error sensor output. Unfortunately, most control configurations result in a non-minimum phase control path; even a collocated control actuator and error sensor will not necessarily produce a minimum phase control path in the discrete domain. Therefore, the common practice is to choose a suitable approximation of the ideal compensator. In particular, all-zero finite impulse response (FIR) filters are desirable because of their inherent stability for adaptive control approaches. However, for highly resonant systems, large order filters are required for broadband applications. In this work, a control configuration is investigated for controlling non-minimum phase lightly damped structural systems. The control approach uses low order FIR filters as feedforward compensators in a configuration that has one more control actuator than error sensors. The performance of the controller was experimentally evaluated on a simply supported plate under white noise excitation for a two-input, one-output (2I1O) system. The results show excellent error signal reduction, attesting to the effectiveness of the method.

Structure and properties of composite films formed by cellulose nanocrystals and charged latex nanoparticles

NASA Astrophysics Data System (ADS)

Thérien-Aubin, Héloïse; Lukach, Ariella; Pitch, Natalie; Kumacheva, Eugenia

2015-04-01

We report the structural and optical properties of composite films formed from mixed suspensions of cellulose nanocrystals (CNCs) and fluorescent latex nanoparticles (NPs). We explored the effect of NP concentration, size, surface charge, glass transition temperature and film processing conditions on film structure and properties. The chiral nematic order, typical of CNC films, was preserved in films with up to 50 wt% of negatively-charged latex NPs. Composite films were characterized by macroscopically close-to-uniform fluorescence, birefringence, and circular dichroism properties. In contrast, addition of positively charged latex NPs led to gelation of CNC-latex suspensions and disruption of the chiral nematic order in the composite films. Large latex NPs disrupted the chiral nematic order to a larger extend than small NPs. Furthermore, the glass transition of latex NPs had a dramatic effect on the structure of CNC-latex films. Latex particles in the rubbery state were easily incorporated in the ordered CNC matrix and improved the structural integrity of its chiral nematic phase.We report the structural and optical properties of composite films formed from mixed suspensions of cellulose nanocrystals (CNCs) and fluorescent latex nanoparticles (NPs). We explored the effect of NP concentration, size, surface charge, glass transition temperature and film processing conditions on film structure and properties. The chiral nematic order, typical of CNC films, was preserved in films with up to 50 wt% of negatively-charged latex NPs. Composite films were characterized by macroscopically close-to-uniform fluorescence, birefringence, and circular dichroism properties. In contrast, addition of positively charged latex NPs led to gelation of CNC-latex suspensions and disruption of the chiral nematic order in the composite films. Large latex NPs disrupted the chiral nematic order to a larger extend than small NPs. Furthermore, the glass transition of latex NPs had a dramatic effect on the structure of CNC-latex films. Latex particles in the rubbery state were easily incorporated in the ordered CNC matrix and improved the structural integrity of its chiral nematic phase. Electronic supplementary information (ESI) available: Detailed latex synthesis. Additional characterization of the nanoparticles and films. See DOI: 10.1039/c5nr00660k

Phase transitions, optical and electronic properties of the layered perovskite hybrid [NH3(CH2)2COOH ]2CdCl4 of Y-aminobutyric acid (GABA)

NASA Astrophysics Data System (ADS)

AlShammari, Mohammed B.; Kaiba, A.; Guionneau, P.; Geesi, Mohammed H.; Aljohani, Talal; Riadi, Yassine

2018-06-01

A new organic-inorganic hybrid with the formula (NH3C3H6CO2H)2CdCl4 has been crystallized and investigated by X-ray diffraction. Structural investigations highlight a first-order reversible structural phase transition occurring within the range (290-370 K) between a chiral (phase II) and non-centrosymmetric (Phase I) crystal packing. This strong structural reorganization is the result of conformational changes in the organic chains accompanied by a decrease in octahedral distortion. The accurate crystallographic analysis illustrates the crucial role of organic moieties. The experimental energy gap value (3.65 eV) is in good agreement with the theoretical value obtained by density functional theory.

Optical study of phase transitions in single-crystalline RuP

NASA Astrophysics Data System (ADS)

Chen, R. Y.; Shi, Y. G.; Zheng, P.; Wang, L.; Dong, T.; Wang, N. L.

2015-03-01

RuP single crystals of MnP-type orthorhombic structure were synthesized by the Sn flux method. Temperature-dependent x-ray diffraction measurements reveal that the compound experiences two structural phase transitions, which are further confirmed by enormous anomalies shown in temperature-dependent resistivity and magnetic susceptibility. Particularly, the resistivity drops monotonically upon temperature cooling below the second transition, indicating that the material shows metallic behavior, in sharp contrast with the insulating ground state of polycrystalline samples. Optical conductivity measurements were also performed in order to unravel the mechanism of these two transitions. The measurement revealed a sudden reconstruction of band structure over a broad energy scale and a significant removal of conducting carriers below the first phase transition, while a charge-density-wave-like energy gap opens below the second phase transition.

Order-disorder phenomena in the low-temperature phase of BaTiO3

NASA Astrophysics Data System (ADS)

Völkel, G.; Müller, K. A.

2007-09-01

X - and Q -band electron paramagnetic resonance measurements are reported on Mn4+ -doped BaTiO3 single crystals in the rhombohedral low-temperature phase. The Mn4+ probe ion is statistically substitute for the isovalent Ti4+ ion. The critical line broadening observed when approaching the phase transition to the orthorhombic phase demonstrates the presence of order-disorder processes within the off-center Ti subsystem and the formation of dynamic precursor clusters with a structure compatible with one of the orthorhombic phase. From the data it is concluded that BaTiO3 shows a special type of phase transition where displacive and order-disorder character are not only present at the cubic-tetragonal transition, but also at the orthorhombic-rhombohedral transition at low temperatures. The disappearance of the Mn4+ spectrum in the orthorhombic, tetragonal, and cubic phases can be interpreted as the consequence of the strong line broadening caused by changes of the instantaneous off-center positions in time around the averaged off-center position along a body diagonal.

Quantum tricritical point in the temperature-pressure-magnetic field phase diagram of CeTiGe 3

DOE PAGES

Kaluarachchi, Udhara S.; Taufour, Valentin; Bud'ko, Sergey L.; ...

2018-01-22

We report the temperature-pressure-magnetic eld phase diagram of the ferromagnetic Kondolattice CeTiGe 3 determined by means of electrical resistivity measurements. Measurements up to ~5.8GPa reveal a rich phase diagram with multiple phase transitions. At ambient pressure, CeTiGe 3 orders ferromagnetically at T C =14 K. Application of pressure suppresses T C, but a pressure induced ferromagnetic quantum criticality is avoided by the appearance of two new successive transitions for p>4.1GPa that are probably antiferromagnetic in nature. These two transitions are suppressed under pressure, with the lower temperature phase being fully suppressed above 5.3GPa. The critical pressures for the presumed quantummore » phase transitions are p1≅4.1GPa and p2≅5.3GPa. Above 4.1GPa, application of magnetic eld shows a tricritical point evolving into a wing structure phase with a quantum tricritical point at 2.8T at 5.4GPa, where the rst order antiferromagneticferromagnetic transition changes into the second order antiferromagnetic-ferromagnetic transition.« less

Unusually large unit cell of lipid bicontinuous cubic phase: towards nature's length scales

NASA Astrophysics Data System (ADS)

Kim, Hojun; Leal, Cecilia

Lipid bicontinuous cubic phases are of great interest for drug delivery, protein crystallization, biosensing, and templates for directing hard material assembly. Structural modulations of lipid mesophases regarding phase identity and unit cell size are often necessary to augment loading and gain pore size control. One important example is the need for unit cells large enough to guide the crystallization of bigger proteins without distortion of the templating phase. In nature, bicontinuous cubic constructs achieve unit cell dimensions as high as 300 nm. However, the largest unit cell of lipid mesophases synthesized in the lab is an order of magnitude lower. In fact, it has been predicted theoretically that lipid bicontinuous cubic phases of unit cell dimensions exceeding 30 nm could not exist, as high membrane fluctuations would damp liquid crystalline order. Here we report non-equilibrium assembly methods of synthesizing metastable bicontinuous cubic phases with unit cell dimensions as high as 70 nm. The phases are stable for very long periods and become increasingly ordered as time goes by without changes to unit cell dimensions. We acknowledge the funding source as a NIH.

B2+L2{sub 1} ordering in Co{sub 2}MnAl Heusler alloy

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

Vinesh, A., E-mail: attatappa85@gmail.com; Sudheesh, V. D.; Lakshmi, N.

Magnetic and structural properties of B2 ordered Co{sub 2}MnAl Heusler alloy have been studied by X-ray diffraction and DC magnetization techniques. X-ray diffractogram shows the structure is of B2 type with preferential site disorder between Mn and Al atoms and presence of a small L2{sub 1} phase. DC magnetization studies at low temperature establish that the antiferromagnetic nature arises mainly due to the antiparallel coupling of spin moments of 3d electrons of Co with Mn atoms. Curie temperature (T{sub c}) is 733 K which is close to T{sub c} of the L2{sub 1} phase.

Thermal expansion behavior study of Co nanowire array with in situ x-ray diffraction and x-ray absorption fine structure techniques

NASA Astrophysics Data System (ADS)

Mo, Guang; Cai, Quan; Jiang, Longsheng; Wang, Wei; Zhang, Kunhao; Cheng, Weidong; Xing, Xueqing; Chen, Zhongjun; Wu, Zhonghua

2008-10-01

In situ x-ray diffraction and x-ray absorption fine structure techniques were used to study the structural change of ordered Co nanowire array with temperature. The results show that the Co nanowires are polycrystalline with hexagonal close packed structure without phase change up until 700 °C. A nonlinear thermal expansion behavior has been found and can be well described by a quadratic equation with the first-order thermal expansion coefficient of 4.3×10-6/°C and the second-order thermal expansion coefficient of 5.9×10-9/°C. The mechanism of this nonlinear thermal expansion behavior is discussed.

Crystal structure across the β to α phase transition in thermoelectric Cu 2–xSe

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

Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.

Here, the crystal structure uniquely imparts the specific properties of a material, and thus provides the starting point for any quantitative understanding of thermoelectric properties. Cu 2–xSe is an intensely studied high performing, non-toxic and cheap thermoelectric material, and here for the first time, the average structure of β-Cu 2–xSe is reported based on analysis of multi-temperature single-crystal X-ray diffraction data. It consists of Se–Cu layers with additional copper between every alternate layer. The structural changes during the peculiar zT enhancing phase transition mainly consist of changes in the inter-layer distance coupled with subtle Cu migration. Just prior to themore » transition the structure exhibits strong negative thermal expansion due to the reordering of Cu atoms, when approached from low temperatures. The phase transition is fully reversible and group–subgroup symmetry relations are derived that relate the low-temperature β-phase to the high-temperature α-phase. Weak superstructure reflections are observed and a possible Cu ordering is proposed. The structural rearrangement may have a significant impact on the band structure and the Cu rearrangement may also be linked to an entropy increase. Both factors potentially contribute to the extraordinary zT enhancement across the phase transition.« less

Crystal structure across the β to α phase transition in thermoelectric Cu 2–xSe

DOE PAGES

Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; ...

2017-06-13

Here, the crystal structure uniquely imparts the specific properties of a material, and thus provides the starting point for any quantitative understanding of thermoelectric properties. Cu 2–xSe is an intensely studied high performing, non-toxic and cheap thermoelectric material, and here for the first time, the average structure of β-Cu 2–xSe is reported based on analysis of multi-temperature single-crystal X-ray diffraction data. It consists of Se–Cu layers with additional copper between every alternate layer. The structural changes during the peculiar zT enhancing phase transition mainly consist of changes in the inter-layer distance coupled with subtle Cu migration. Just prior to themore » transition the structure exhibits strong negative thermal expansion due to the reordering of Cu atoms, when approached from low temperatures. The phase transition is fully reversible and group–subgroup symmetry relations are derived that relate the low-temperature β-phase to the high-temperature α-phase. Weak superstructure reflections are observed and a possible Cu ordering is proposed. The structural rearrangement may have a significant impact on the band structure and the Cu rearrangement may also be linked to an entropy increase. Both factors potentially contribute to the extraordinary zT enhancement across the phase transition.« less

Phototropic liquid crystal materials containing naphthopyran dopants

NASA Astrophysics Data System (ADS)

Rumi, Mariacristina; Cazzell, Seth; Kosa, Tamas; Sukhomlinova, Ludmila; Taheri, Bahman; Bunning, Timothy; White, Timothy

2015-03-01

Dopant molecules dispersed in a liquid crystalline material usually affects the order of the system and the transition temperature between various phases. If the dopants undergo photoisomerization between conformers with different shapes, the interactions with the liquid crystal molecules can be different for the material in the dark and during exposure to light of appropriate wavelength. This can be used to achieve isothermal photoinduced phase transitions (phototropism). With proper selection of materials components, both order-to-disorder and disorder-to-order photoinduced transition have been demonstrated. Isothermal order-increasing transitions have been observed recently using naphthopyran derivatives as dopants. We are investigating the changes in order parameter and transition temperature of liquid crystal mixtures containing naphthopyrans and how they are related to exposure conditions and to the concentration and molecular structure of the dopants. We are also studying the nature of the photoinduced phase transitions, and comparing the behavior with that of azobenzene-doped mixtures, in which exposure to light leads to a decrease, instead of an increase, in the order of the system.

Quantum Phase Transition and Local Entanglement in Extended Hubbard Model on Anisotropic Triangular Lattices

NASA Astrophysics Data System (ADS)

Gao, Ji-Ming; Tang, Rong-An; Zhang, Zheng-Mei; Xue, Ju-Kui

2016-11-01

Using a mean-field theory based upon Hartree—Fock approximation, we theoretically investigate the competition between the metallic conductivity, spin order and charge order phases in a two-dimensional half-filled extended Hubbard model on anisotropic triangular lattice. Bond order, double occupancy, spin and charge structure factor are calculated, and the phase diagram of the extended Hubbard model is presented. It is found that the interplay of strong interaction and geometric frustration leads to exotic phases, the charge fluctuation is enhanced and three kinds of charge orders appear with the introduction of the nearest-neighbor interaction. Moreover, for different frustrations, it is also found that the antiferromagnetic insulating phase and nonmagnetic insulating phase are rapidly suppressed, and eventually disappeared as the ratio between the nearest-neighbor interaction and on-site interaction increases. This indicates that spin order is also sensitive to the nearest-neighbor interaction. Finally, the single-site entanglement is calculated and it is found that a clear discontinuous of the single-site entanglement appears at the critical points of the phase transition. Supported by National Natural Science Foundation of China under Grant Nos.11274255, 11475027 and 11305132, Specialized Research Fund for the Doctoral Program of Higher Education of China under Grant No. 20136203110001, and Technology of Northwest Normal University, China under Grants No. NWNU-LKQN-11-26

Nanostructured Crystals of Fluorite Phases Sr1 - x R x F2 + x and Their Ordering: 12. Influence of Structural Ordering on the Fluorine-Ion Conductivity of Sr0.667 R 0.333F2.333 Alloys ( R = Tb or Tm) at Their Annealing

NASA Astrophysics Data System (ADS)

Sorokin, N. I.; Karimov, D. N.; Sul'yanova, E. A.; Sobolev, B. P.

2018-01-01

The ionic conductivity of Sr0.667 R 0.333F2.333 alloys (rational Sr2 RF7 compositions) in SrF2- RF3 systems ( R = Tb or Tm), prepared by spontaneous crystallization, has been investigated for the "as-grown" state and after annealing in CF4 at 900 ± 20°C for 96 h. As-grown samples of both compositions, prepared by fast (200°C/min) melt crystallization, exhibit partial (nonequilibrium) ordering, which increases from Tb to Tm. Annealing of Sr0.667 R 0.333F2.333 alloys yields strong ordering (equilibrium for the annealing temperatures) of the fluorite structure (CaF2 type, sp. gr. Fm3̅ m, Z = 4) at the formation of t-Sr2 RF7 tetragonal compound (sp. gr. I4/ m, Z = 30). It is established that ordering of the alloy fluorite structure reduces the fluorine-ion conductivity. After the annealing, the conductivity of Sr0.667R0.333F2.333 alloys with the initial (nonequilibrium) ordering stage of t-Sr2 RF7 phases with almost complete (equilibrium) ordering decreases by a factor of 3-4.5.

Magnetic order and phase transition in the iron oxysulfide La2O2Fe2OS2

NASA Astrophysics Data System (ADS)

Oogarah, Reeya K.; Suard, Emmanuelle; McCabe, Emma E.

2018-01-01

The Mott-insulating iron oxychalcogenides exhibit complex magnetic behaviour and we report here a neutron diffraction investigation into the magnetic ordering in La2O2Fe2OS2. This quaternary oxysulfide adopts the anti-Sr2MnO2Mn2Sb2-type structure (described by space group I4/mmm) and orders antiferromagnetically below TN = 105 K. We consider both its long-range magnetic structure and its magnetic microstructure, and the onset of magnetic order. It adopts the multi-k vector "2k" magnetic structure (k = (1/2 0 1/2) and k = (0 1/2 1/2) and has similarities with related iron oxychalcogenides, illustrating the robust nature of the "2k" magnetic structure.

Origin of thickness dependence of structural phase transition temperatures in BiFeO 3 thin films

DOE PAGES

Yang, Yongsoo; Beekman, Christianne; Siemons, Wolter; ...

2016-03-28

In this study, two structural phase transitions are investigated in highly strained BiFeO 3 thin films grown on LaAlO 3 substrates, as a function of film thickness and temperature via synchrotron x-ray diffraction. Both transition temperatures (upon heating: monoclinic MC to monoclinic MA, and MA to tetragonal) decrease as the film becomes thinner. The existence of an interface layer at the film-substrate interface, deduced from half-order peak intensities, contributes to this behavior only for the thinnest samples; at larger thicknesses (above a few nanometers) the temperature dependence can be understood in terms of electrostatic considerations akin to size effects inmore » ferroelectric phase transitions, but observed here for structural phase transitions within the ferroelectric phase and related to the rearrangement rather than the formation of domains. For ultra-thin films, the tetragonal structure is stable at all investigated temperatures (down to 30 K).« less

Assessment by Monte Carlo computer simulations of the phase behavior of hard spherocylinders confined within cylindrical cavities.

PubMed

Viveros-Méndez, Perla X; Gil-Villegas, Alejandro; Aranda Espinoza, Said

2017-12-21

The phase behavior of hard spherocylinders (HSCs) confined in cylindrical cavities is studied using Monte Carlo simulations in the canonical ensemble. Results are presented for different values of the particles' aspect ratio l/σ, where l and σ are the length and diameter of the cylinder and hemispherical caps, respectively. Finite cavities with periodic boundary conditions along the principal axis of the cavities have been considered, where the cavity's principal axis is along the z-direction. We first focus our study in the structure induced by varying the degree of confinement, determining the HSC phase diagram for aspect ratios l/σ = 3, 5, 7, and 9, at a fixed packing fraction η = 0.071. By compressing the cavities along the radial direction, the isotropic phase becomes stable before the nematic phase as the length of the cavities is increased, resulting in a second-order transition. The occurrence of phase transitions has also been determined by varying η for constant values of the cavity's length L. Systems with low aspect ratios, l/σ = 3, 5, 7, and 9, exhibit first-order transitions with chiral, paranematic, and isotropic phases, whereas for larger HSCs, l/σ = 50, 70, and 100, the transitions are second order with paranematic, nematic, and isotropic phases, in contrast with the behavior of non-confined systems, with first-order transitions for isotropic, nematic, smectic-A, and solid phases.

Probing structural changes in Ca(1-x)Nd2x/3TiO3 ceramics by Raman spectroscopy

NASA Astrophysics Data System (ADS)

Lowndes, Robert; Deluca, Marco; Azough, Feridoon; Freer, Robert

2013-01-01

Ceramics in the system Ca(1-x)Nd2x/3TiO3, intended for mobile communication applications, exhibit grossly non-linear variations in microwave dielectric properties with composition. There is evidence of a structural transition and the formation of vacancies on the A-site of the perovskite structure. High density, single phase perovskite Ca(1-x)Nd2x/3TiO3 ceramics have been prepared by the mixed oxide route. Raman spectroscopy was used to investigate the structural variations, which impact on dielectric properties. The Raman spectra show that with increasing Nd content, there is a transition from an ordered structure, to a disordered arrangement of cations and vacancies, and back to an ordered arrangement in Ca0.1Nd0.6TiO3. A structural phase transition from orthorhombic Pbnm to monoclinic C2/m coincides with the order-disorder transition at Ca0.1Nd0.6TiO3. Polarized Raman spectroscopy facilitated the assignment of the Raman modes and investigation of the role of importance of domain structures. Large variation in the plane angles was attributed to differences in domain structures. Differences in the angular dependence of the Raman modes with Nd content reflect changes in the preferred orientation of the domains from lamellar twins, to wedge shaped and back to lamellar twins.

Phases and interfaces from real space atomically resolved data: Physics-based deep data image analysis

DOE PAGES

Vasudevan, Rama K.; Ziatdinov, Maxim; Jesse, Stephen; ...

2016-08-12

Advances in electron and scanning probe microscopies have led to a wealth of atomically resolved structural and electronic data, often with ~1–10 pm precision. However, knowledge generation from such data requires the development of a physics-based robust framework to link the observed structures to macroscopic chemical and physical descriptors, including single phase regions, order parameter fields, interfaces, and structural and topological defects. Here, we develop an approach based on a synergy of sliding window Fourier transform to capture the local analog of traditional structure factors combined with blind linear unmixing of the resultant 4D data set. This deep data analysismore » is ideally matched to the underlying physics of the problem and allows reconstruction of the a priori unknown structure factors of individual components and their spatial localization. We demonstrate the principles of this approach using a synthetic data set and further apply it for extracting chemical and physically relevant information from electron and scanning tunneling microscopy data. Furthermore, this method promises to dramatically speed up crystallographic analysis in atomically resolved data, paving the road toward automatic local structure–property determinations in crystalline and quasi-ordered systems, as well as systems with competing structural and electronic order parameters.« less

Phase Averaged Measurements of the Coherent Structure of a Mach Number 0.6 Jet. M.S. Thesis

NASA Technical Reports Server (NTRS)

Emami, S.

1983-01-01

The existence of a large scale structure in a Mach number 0.6, axisymmetric jet of cold air was proven. In order to further characterize the coherent structure, phase averaged measurements of the axial mass velocity, radial velocity, and the product of the two were made. These measurements yield information about the percent of the total fluctuations contained in the coherent structure. These measured values were compared to the total fluctuation levels for each quantity and the result expressed as a percent of the total fluctuation level contained in the organized structure at a given frequency. These measurements were performed for five frequencies (St=0.16, 0.32, 0.474, 0.95, and 1.26). All of the phase averaged measurements required that the jet be artificially excited.

Quantitative determination of anti-structured defects applied to alloys of a wide chemical range

NASA Astrophysics Data System (ADS)

Zhang, Jing; Chen, Zheng; Wang, Yongxin; Lu, Yanli

2016-11-01

Anti-structured defects bridge atom migration among heterogeneous sublattices facilitating diffusion but could also result in the collapse of ordered structure. Component distribution Ni75Al x V25-x alloys are investigated using a microscopic phase field model to illuminate relations between anti-structured defects and composition, precipitate order, precipitate type, and phase stability. The Ni75Al x V25-x alloys undergo single Ni3V (stage I), dual Ni3Al and Ni3V (stage II with Ni3V prior; and stage III with Ni3Al prior), and single Ni3Al (stage IV) with enhanced aluminum level. For Ni3V phase, anti-structured defects (VNi1, NiV, except VNi2) and substitution defects (AlNi1, AlNi2, AlV) exhibit a positive correlation to aluminum in stage I, the positive trend becomes to negative correlation or smooth during stage II. For Ni3Al phase, anti-structured defects (AlNi, NiAl) and substitution defects (VNi, VAl) have a positive correlation to aluminum in stage II, but NiAl goes down since stage III and lasts to stage IV. VNi and VAl fluctuate when Ni3Al precipitates prior, but go down drastically in stage IV. Precipitate type conversion of single Ni3V/dual (Ni3V+Ni3Al) affects Ni3V defects, while dual (Ni3V+Ni3Al)/single Ni3Al has little effect on Ni3Al defects. Precipitate order swap occurred in the dual phase region affects on Ni3Al defects but not on Ni3V. Project supported by the Natural Science Basic Research Plan in Shaanxi Province of China (Grant No. 2016JQ5014), the Fundamental Research Funds for the Central Universities, China (Grant No. 3102014JCQ01024), the Research Fund of the State Key Laboratory of Solidification Processing (NWPU), China (Grant No. 114-QP-2014), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20136102120021), and the National Natural Science Foundation of China (Grant Nos. 51474716 and 51475378).

Chemical and structural arrangement of the trigonal phase in GeSbTe thin films.

PubMed

Mio, Antonio M; Privitera, Stefania M S; Bragaglia, Valeria; Arciprete, Fabrizio; Bongiorno, Corrado; Calarco, Raffaella; Rimini, Emanuele

2017-02-10

The thermal and electrical properties of phase change materials, mainly GeSbTe alloys, in the crystalline state strongly depend on their phase and on the associated degree of order. The switching of Ge atoms in superlattice structures with trigonal phase has been recently proposed to develop memories with reduced switching energy, in which two differently ordered crystalline phases are the logic states. A detailed knowledge of the stacking plane sequence, of the local composition and of the vacancy distribution is therefore crucial in order to understand the underlying mechanism of phase transformations in the crystalline state and to evaluate the retention properties. This information is provided, as reported in this paper, by scanning transmission electron microscopy analysis of polycrystalline and epitaxial Ge 2 Sb 2 Te 5 thin samples, using the Z-contrast high-angle annular dark field method. Electron diffraction clearly confirms the presence of compositional mixing with stacking blocks of 11, 9 or 7 planes corresponding to Ge 3 Sb 2 Te 6 , Ge 2 Sb 2 Te 5 , and GeSb 2 Te 4 , alloys respectively in the same trigonal phase. By increasing the degree of order (according to the annealing temperature, the growth condition, etc) the spread in the statistical distribution of the blocks reduces and the distribution of the atoms in the cation planes also changes from a homogenous Ge/Sb mixing towards a Sb-enrichment in the planes closest to the van der Waals gaps. Therefore we show that the trigonal phase of Ge 2 Sb 2 Te 5 , the most studied chalcogenide for phase-change memories, is actually obtained in different configurations depending on the distribution of the stacking blocks (7-9-11 planes) and on the atomic occupation (Ge/Sb) at the cation planes. These results give an insight in the factors determining the stability of the trigonal phase and suggest a dynamic path evolution that could have a key role in the switching mechanism of interfacial phase change memories and in their data retention.

Segregation and Phase Transformations Along Superlattice Intrinsic Stacking Faults in Ni-Based Superalloys

NASA Astrophysics Data System (ADS)

Smith, T. M.; Esser, B. D.; Good, B.; Hooshmand, M. S.; Viswanathan, G. B.; Rae, C. M. F.; Ghazisaeidi, M.; McComb, D. W.; Mills, M. J.

2018-06-01

In this study, local chemical and structural changes along superlattice intrinsic stacking faults combine to represent an atomic-scale phase transformation. In order to elicit stacking fault shear, creep tests of two different single crystal Ni-based superalloys, ME501 and CMSX-4, were performed near 750 °C using stresses of 552 and 750 MPa, respectively. Through high-resolution scanning transmission electron microscopy (STEM) and state-of-the-art energy dispersive X-ray spectroscopy, ordered compositional changes were measured along SISFs in both alloys. For both instances, the elemental segregation and local crystal structure present along the SISFs are consistent with a nanoscale γ' to D019 phase transformation. Other notable observations are prominent γ-rich Cottrell atmospheres and new evidence of more complex reordering processes responsible for the formation of these faults. These findings are further supported using density functional theory calculations and high-angle annular dark-field (HAADF)-STEM image simulations.

Aging mechanisms in amorphous phase-change materials.

PubMed

Raty, Jean Yves; Zhang, Wei; Luckas, Jennifer; Chen, Chao; Mazzarello, Riccardo; Bichara, Christophe; Wuttig, Matthias

2015-06-24

Aging is a ubiquitous phenomenon in glasses. In the case of phase-change materials, it leads to a drift in the electrical resistance, which hinders the development of ultrahigh density storage devices. Here we elucidate the aging process in amorphous GeTe, a prototypical phase-change material, by advanced numerical simulations, photothermal deflection spectroscopy and impedance spectroscopy experiments. We show that aging is accompanied by a progressive change of the local chemical order towards the crystalline one. Yet, the glass evolves towards a covalent amorphous network with increasing Peierls distortion, whose structural and electronic properties drift away from those of the resonantly bonded crystal. This behaviour sets phase-change materials apart from conventional glass-forming systems, which display the same local structure and bonding in both phases.

Structural phase transition of BeTe: an ab initio molecular dynamics study.

PubMed

Alptekin, Sebahaddin

2017-08-11

Beryllium telluride (BeTe) with cubic zinc-blende (ZB) structure was studied using ab initio constant pressure method under high pressure. The ab initio molecular dynamics (MD) approach for constant pressure was studied and it was found that the first order phase transition occurs from the ZB structure to the nickel arsenide (NiAs) structure. It has been shown that the MD simulation predicts the transition pressure P T more than the value obtained by the static enthalpy and experimental data. The structural pathway reveals MD simulation such as cubic → tetragonal → orthorhombic → monoclinic → orthorhombic → hexagonal, leading the ZB to NiAs phase. The phase transformation is accompanied by a 10% volume drop and at 80 GPa is likely to be around 35 GPa in the experiment. In the present study, our obtained values can be compared with the experimental and theoretical results. Graphical abstract The energy-volume relation and ZB phase for the BeTe.

Antiferroelectric films of deuterated betaine phosphate

NASA Astrophysics Data System (ADS)

Balashova, E. V.; Krichevtsov, B. B.; Svinarev, F. B.; Zaitseva, N. V.

2016-07-01

Thin films of partially deuterated betaine phosphate have been grown by the evaporation on Al2O3(110) and NdGaO3(001) substrates with a preliminarily deposited structure of interdigitated electrodes. The grown films have a polycrystalline block structure with characteristic dimensions of blocks of the order of 0.1-1.5 mm. The degree of deuteration of the films D varies in the range of 20-50%. It has been found that, at the antiferroelectric phase transition temperature T c afe = 100-114 K, the fabricated structures exhibit an anomaly of the electrical capacitance C, which is not accompanied by a change in the dielectric loss tangent tanδ. The strong-signal dielectric response is characterized by the appearance of a ferroelectric nonlinearity at temperatures T > T c afe , which is transformed into an antiferroelectric nonlinearity at T < T c afe . With a further decrease in the temperature, double dielectric hysteresis loops appear in the antiferroelectric phase. The dielectric properties of the films have been described within the framework of the Landau-type thermodynamic model taking into account the biquadratic coupling ξ P 2η2 between the polar order parameter P and the nonpolar order parameter η with a positive coefficient ξ. The E-T phase diagram has been constructed.

Scanning moiré and spatial-offset phase-stepping for surface inspection of structures

NASA Astrophysics Data System (ADS)

Yoneyama, S.; Morimoto, Y.; Fujigaki, M.; Ikeda, Y.

2005-06-01

In order to develop a high-speed and accurate surface inspection system of structures such as tunnels, a new surface profile measurement method using linear array sensors is studied. The sinusoidal grating is projected on a structure surface. Then, the deformed grating is scanned by linear array sensors that move together with the grating projector. The phase of the grating is analyzed by a spatial offset phase-stepping method to perform accurate measurement. The surface profile measurements of the wall with bricks and the concrete surface of a structure are demonstrated using the proposed method. The change of geometry or fabric of structures and the defects on structure surfaces can be detected by the proposed method. It is expected that the surface profile inspection system of tunnels measuring from a running train can be constructed based on the proposed method.

Magnetic transition temperatures follow crystallographic symmetry in Samarium under high-pressures and low-temperatures

DOE PAGES

Vohra, Yogesh K.; Tsoi, Georgiy M.; Johnson, Craig R.

2016-12-21

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating differentmore » magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm → dhcp → fcc/dist.fcc → hP3 structure sequence at high-pressures and low-temperatures.« less

Composition-dependent stability of the medium-range order responsible for metallic glass formation

DOE PAGES

Zhang, Feng; Ji, Min; Fang, Xiao-Wei; ...

2014-09-18

The competition between the characteristic medium-range order corresponding to amorphous alloys and that in ordered crystalline phases is central to phase selection and morphology evolution under various processing conditions. We examine the stability of a model glass system, Cu–Zr, by comparing the energetics of various medium-range structural motifs over a wide range of compositions using first-principles calculations. Furthermore, we focus specifically on motifs that represent possible building blocks for competing glassy and crystalline phases, and we employ a genetic algorithm to efficiently identify the energetically favored decorations of each motif for specific compositions. These results show that a Bergman-type motifmore » with crystallization-resisting icosahedral symmetry is energetically most favorable in the composition range 0.63 < xCu < 0.68, and is the underlying motif for one of the three optimal glass-forming ranges observed experimentally for this binary system (Li et al., 2008). This work establishes an energy-based methodology to evaluate specific medium-range structural motifs which compete with stable crystalline nuclei in deeply undercooled liquids.« less

Magnetic transition temperatures follow crystallographic symmetry in Samarium under high-pressures and low-temperatures

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

Vohra, Yogesh K.; Tsoi, Georgiy M.; Johnson, Craig R.

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating differentmore » magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm → dhcp → fcc/dist.fcc → hP3 structure sequence at high-pressures and low-temperatures.« less

Magnetic transition temperatures follow crystallographic symmetry in samarium under high-pressures and low-temperatures

NASA Astrophysics Data System (ADS)

Johnson, Craig R.; Tsoi, Georgiy M.; Vohra, Yogesh K.

2017-02-01

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating different magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm  →  dhcp  →  fcc/dist.fcc  →  hP3 structure sequence at high-pressures and low-temperatures.

Magnetic transition temperatures follow crystallographic symmetry in samarium under high-pressures and low-temperatures.

PubMed

Johnson, Craig R; Tsoi, Georgiy M; Vohra, Yogesh K

2017-02-15

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating different magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm  →  dhcp  →  fcc/dist.fcc  →  hP3 structure sequence at high-pressures and low-temperatures.

Directionally Interacting Spheres and Rods Form Ordered Phases

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

Liu, Wenyan; Mahynski, Nathan A.; Gang, Oleg

The structures formed by mixtures of dissimilarly shaped nanoscale objects can significantly enhance our ability to produce nanoscale architectures. However, understanding their formation is a complex problem due to the interplay of geometric effects (entropy) and energetic interactions at the nanoscale. Spheres and rods are perhaps the most basic geometrical shapes and serve as convenient models of such dissimilar objects. The ordered phases formed by each of these individual shapes have already been explored, but, when mixed, spheres and rods have demonstrated only limited structural organization to date. We show using experiments and theory that the introduction of directional attractionsmore » between rod ends and isotropically interacting spherical nanoparticles (NPs) through DNA base pairing leads to the formation of ordered three-dimensional lattices. The spheres and rods arrange themselves in a complex alternating manner, where the spheres can form either a face-centered cubic (FCC) or hexagonal close-packed (HCP) lattice, or a disordered phase, as observed by in situ X-ray scattering. Increasing NP diameter at fixed rod length yields an initial transition from a disordered phase to the HCP crystal, energetically stabilized by rod-rod attraction across alternating crystal layers, as revealed by theory. In the limit of large NPs, the FCC structure is instead stabilized over the HCP by rod entropy. Thus, we propose that directionally specific attractions in mixtures of anisotropic and isotropic objects offer insight into unexplored self-assembly behavior of noncomplementary shaped particles.« less

Directionally Interacting Spheres and Rods Form Ordered Phases

DOE PAGES

Liu, Wenyan; Mahynski, Nathan A.; Gang, Oleg; ...

2017-05-10

The structures formed by mixtures of dissimilarly shaped nanoscale objects can significantly enhance our ability to produce nanoscale architectures. However, understanding their formation is a complex problem due to the interplay of geometric effects (entropy) and energetic interactions at the nanoscale. Spheres and rods are perhaps the most basic geometrical shapes and serve as convenient models of such dissimilar objects. The ordered phases formed by each of these individual shapes have already been explored, but, when mixed, spheres and rods have demonstrated only limited structural organization to date. We show using experiments and theory that the introduction of directional attractionsmore » between rod ends and isotropically interacting spherical nanoparticles (NPs) through DNA base pairing leads to the formation of ordered three-dimensional lattices. The spheres and rods arrange themselves in a complex alternating manner, where the spheres can form either a face-centered cubic (FCC) or hexagonal close-packed (HCP) lattice, or a disordered phase, as observed by in situ X-ray scattering. Increasing NP diameter at fixed rod length yields an initial transition from a disordered phase to the HCP crystal, energetically stabilized by rod-rod attraction across alternating crystal layers, as revealed by theory. In the limit of large NPs, the FCC structure is instead stabilized over the HCP by rod entropy. Thus, we propose that directionally specific attractions in mixtures of anisotropic and isotropic objects offer insight into unexplored self-assembly behavior of noncomplementary shaped particles.« less

Lennard-Jones fluids in two-dimensional nano-pores. Multi-phase coexistence and fluid structure

NASA Astrophysics Data System (ADS)

Yatsyshin, Petr; Savva, Nikos; Kalliadasis, Serafim

2014-03-01

We present a number of fundamental findings on the wetting behaviour of nano-pores. A popular model for fluid confinement is a one-dimensional (1D) slit pore formed by two parallel planar walls and it exhibits capillary condensation (CC): a first-order phase transition from vapour to capillary-liquid (Kelvin shift). Capping such a pore at one end by a third orthogonal wall forms a prototypical two-dimensional (2D) pore. We show that 2D pores possess a wetting temperature such that below this temperature CC remains of first order, above it becomes a continuous phase transition manifested by a slab of capillary-liquid filling the pore from the capping wall. Continuous CC exhibits hysteresis and can be preceded by a first-order capillary prewetting transition. Additionally, liquid drops can form in the corners of the 2D pore (remnant of 2D wedge prewetting). The three fluid phases, vapour, capillary-liquid slab and corner drops, can coexist at the pore triple point. Our model is based on the statistical mechanics of fluids in the density functional formulation. The fluid-fluid and fluid-substrate interactions are dispersive. We analyze in detail the microscopic fluid structure, isotherms and full phase diagrams. Our findings also suggest novel ways to control wetting of nano-pores. We are grateful to the European Research Council via Advanced Grant No. 247031 for support.

Kinetics of Polydomain Ordering at Second-Order Phase Transitions (by the Example of the AuCu3 Alloy)

NASA Astrophysics Data System (ADS)

Feldman, E. P.; Stefanovich, L. I.; Gumennyk, K. V.

2008-08-01

Kinetics of polydomain spinodal ordering is studied in alloys of AuCu3 type. We introduce four non-conserved long-range order parameters whose sum, however, is conserved and, using the statistical approach, follow the temporal evolution of their random spatial distribution after a rapid temperature quench. A system of nonlinear differential equations for correlators of second and third order is derived. Asymptotical analysis of this system allows to investigate the scaling regime, which develops on the late stages of evolution and to extract additional information concerning the rate of decrease of the specific volume of disordered regions and the rate of decrease of the average thickness of antiphase boundaries. Comparison of these results to experimental data is given. The quench below the spinodal and the onset of long-range order may be separated by the incubation time, whose origin is different from that in first-order phase transitions. Numerical integration of equations for correlators shows also, that it is possible to prepare a sample in such a way that its further evolution will go with formation of transient kinetically slowed polydomain structures different from the final L12 structure.

Bioinspired Non-iridescent Structural Color from Polymer Blend Thin Films

NASA Astrophysics Data System (ADS)

Nallapaneni, Asritha; Shawkey, Matthew; Karim, Alamgir

Colors exhibited in biological species are either due to natural pigments, sub-micron structural variation or both. Structural colors thus exhibited can be iridescent (ID) or non-iridescent (NID) in nature. NID colors originate due to interference and coherent scattering of light with quasi-ordered micro- and nano- structures. Specifically, in Eastern Bluebird (Sialia sialis) these nanostructures develop as a result of phase separation of β-keratin from cytoplasm present in cells. We replicate these structures via spinodal blend phase separation of PS-PMMA thin films. Colors of films vary from ultraviolet to blue. Scattering of UV-visible light from selectively leeched phase separated blends are studied in terms of varying domain spacing (200nm to 2 μm) of film. We control these parameters by tuning annealing time and temperature. Angle-resolved spectroscopy studies suggest that the films are weakly iridescent and scattering from phase-separated films is more diffused when compared to well-mixed films. This study offers solutions to several color-based application in paints and coatings industry.

Synthesis, structure and magnetic properties ofβ-MnO2nanorods

PubMed Central

Kim, HaeJin; Lee, JinBae; Kim, Young-Min; Jung, Myung-Hwa; Jagličić, Z; Umek, P

2007-01-01

We present synthesis, structure and magnetic properties of structurally well-ordered single-crystalline β-MnO2nanorods of 50–100 nm diameter and several µm length. Thorough structural characterization shows that the basic β-MnO2material is covered by a thin surface layer (∼2.5 nm) of α-Mn2O3phase with a reduced Mn valence that adds its own magnetic signal to the total magnetization of the β-MnO2nanorods. The relatively complicated temperature-dependent magnetism of the nanorods can be explained in terms of a superposition of bulk magnetic properties of spatially segregated β-MnO2and α-Mn2O3constituent phases and the soft ferromagnetism of the thin interface layer between these two phases.

Pressure induced structural phase transition from NaCl-type (B1) to CsCl-type (B2) structure in sodium chloride

NASA Astrophysics Data System (ADS)

Jain, Aayushi; Dixit, R. C.

2018-05-01

Pressure induced structural phase transition of NaCl-type (B1) to CsCl-type (B2) structure in Sodium Chloride NaCl are presented. An effective interionic interaction potential (EIOP) with long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge is reported here. The reckon value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are compatible as compared with reported data. The variations of elastic constants and their combinations with pressure follow ordered behavior. The present approach has also succeeded in predicting the Born and relative stability criteria.

Blue phase liquid crystal: strategies for phase stabilization and device development

PubMed Central

Rahman, M D Asiqur; Mohd Said, Suhana; Balamurugan, S

2015-01-01

The blue phase liquid crystal (BPLC) is a highly ordered liquid crystal (LC) phase found very close to the LC–isotropic transition. The BPLC has demonstrated potential in next-generation display and photonic technology due to its exceptional properties such as sub-millisecond response time and wide viewing angle. However, BPLC is stable in a very small temperature range (0.5–1 °C) and its driving voltage is very high (∼100 V). To overcome these challenges recent research has focused on solutions which incorporate polymers or nanoparticles into the blue phase to widen the temperature range from around few °C to potentially more than 60 °C. In order to reduce the driving voltage, strategies have been attempted by modifying the device structure by introducing protrusion or corrugated electrodes and vertical field switching mechanism has been proposed. In this paper the effectiveness of the proposed solution will be discussed, in order to assess the potential of BPLC in display technology and beyond. PMID:27877782

Bonding structure in amorphous carbon nitride: A spectroscopic and nuclear magnetic resonance study

NASA Astrophysics Data System (ADS)

Sánchez-López, J. C.; Donnet, C.; Lefèbvre, F.; Fernández-Ramos, C.; Fernández, A.

2001-07-01

Since the prediction of Liu and Cohen [Science 245, 841 (1989)] of the potential extraordinary mechanical properties of crystalline β-C3N4, many authors have attempted its synthesis. However, in most cases, the obtained materials are amorphous phases with a complex bonding structure. Their characterization is complicated due to the absence of a reference compound, the lack of long-range order, and the poor knowledge about their bonding structure. In this article, we present 1H, 13C, and 15N solid-state nuclear magnetic resonance (NMR) measurements for the determination of the bonding types in amorphous CNx films. NMR measurements do not require long-range order and are able to clearly identify the signals from the sp2- and sp3-bonded phases. The analysis of the data obtained by other characterization techniques, such as infrared spectroscopy, x-ray photoelectron spectroscopy, electron energy-loss spectroscopy, and x-ray absorption near-edge spectroscopy on the same sample, based on the information acquired by NMR, enables the description of a structure model for the studied amorphous-CNx phase prepared by dc-magnetron sputtering and to revise the interpretation found in the literature.

Absence of B1-B2 structural transition in lithium halides under hydrostatic pressure

NASA Astrophysics Data System (ADS)

de Coss, Romeo; Murrieta, Gabriel

2005-03-01

We have investigated the B1-B2 structural transition in LiF, LiCl, LiBr, and LiI under hydrostatic pressure by means of first-principles total-energy calculations using the Full- Potential LAPW method. In order to analyze the gradient effects, we have performed calculations using the local density approximation (LDA) and the generalized gradient approximation (GGA), for the exchange and correlation potential. In agreement with the experimental observations, we find that even for pressures higher than 100 GPa, the Li halides do not present the B1-B2 structural transition. In order to understand this behavior, we have calculated the distribution of the electron densities. From the analysis of the distribution of electron densities for the Li halides in the B1 and B2 phases, we find that for this group of ionic compounds the B1 phase have a distribution of electron densities more homogeneous than in the B2 phase, preventing the B1-B2 structural transition. This work was partially supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

Interface mobility and the liquid-glass transition in a one-component system described by an embedded atom method potential

NASA Astrophysics Data System (ADS)

Mendelev, M. I.; Schmalian, J.; Wang, C. Z.; Morris, J. R.; Ho, K. M.

2006-09-01

We present molecular dynamics (MD) studies of the liquid structure, thermodynamics, and dynamics in a one-component system described by the Ercolessi-Adams embedded atom method potential for Al. We find two distinct noncrystalline phases in this system. One of them is a liquid phase and the second phase has similar structure but different equation of state. Moreover, this phase has qualitatively different dynamics than that in the liquid phase. The transitions between these two noncrystalline phases can be seen during MD simulation. The hysteresis in this transition suggests that this is a first-order transition. This conclusion is strongly supported by simulations of the two phases that demonstrate that these phases may coexist with a well-defined interface. We find the coexistent temperature and the interface mobility. Finally, we discuss how these results can be explained using modern models of vitrification.

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

Ari-Gur, Pnina; Garlea, Vasile O.; Cao, Huibo

In this study, Heusler alloys of Ni-Mn-Ga compositions demonstrate ferromagnetic shape memory effect in the martensitic state. The transformation temperature and the chemical order depend strongly on the composition. In the current work, the structure and chemical order of the martensitic phase of Ni 1.91Mn 1.29Ga 0.8 were studied using neutron diffraction; the diffraction pattern was refined using the FullProf software. It was determined that the structural transition occurs around 330 K. At room temperature, 300 K, which is below the martensite transformation temperature, all the Bragg reflections can be described by a monoclinic lattice with a symmetry of spacemore » group P 1 2/m 1 and lattice constants of a = 4.23047(7) [Å], b = 5.58333(6) [Å], c = 21.0179(2) [Å], beta = 90.328(1). The chemical order is of critical importance in these alloys, and it was previously studied at 363 K. Analysis of the neutron diffraction in the monoclinic phase shows that the chemical order is maintained during the martensitic transformation.« less

Structural Phase Evolution in Ultrasonic-Assisted Friction Stir Welded 2195 Aluminum Alloy Joints

NASA Astrophysics Data System (ADS)

Eliseev, A. A.; Fortuna, S. V.; Kalashnikova, T. A.; Chumaevskii, A. V.; Kolubaev, E. A.

2017-10-01

The authors examined the structural and phase state of fixed joints produced by method of friction stir welding (FSW) and ultrasonic-assisted friction stir welding (UAFSW) from extruded profile of aluminum alloy AA2195. In order to identify the role of ultrasonic application in the course of welding, such characteristics, as volume fraction and average size of secondary particles are compared in the base material and stir zones of FSW and UAFSW joints. By applying the methods of SEM and TEM analysis, researchers established the complex character of phase transitions as a result of ultrasonic application.

Third-order nonlinear electro-optic measurements in the smectic-? phase

NASA Astrophysics Data System (ADS)

Nowicka, Kamila; Bielejewska, Natalia

2018-02-01

The chiral smectic subphase with three-layer structure, ?, is now of great interest from the point of view of device technologies such as multistate or symmetric switching. We report that the unique nonlinear electro-optic response can serve as precise mark of the phase transition into three-layer structure. The problem is illustrated with the first and third harmonic electro-optic spectra. Furthermore, the characteristic response of the helical liquid crystal phases correlated with particular collective modes using the Debye-type relaxation method for the well-known prototype liquid crystal material (MHPOBC) are presented.

Ferroelectric order in liquid crystal phases of polar disk-shaped ellipsoids

NASA Astrophysics Data System (ADS)

Bose, Tushar Kanti; Saha, Jayashree

2014-05-01

The demonstration of a spontaneous macroscopic ferroelectric order in liquid phases in the absence of any long range positional order is considered an outstanding problem of both fundamental and technological interest. Recently, we reported that a system of polar achiral disklike ellipsoids can spontaneously exhibit a long searched ferroelectric nematic phase and a ferroelectric columnar phase with strong axial polarization. The major role is played by the dipolar interactions. The model system of interest consists of attractive-repulsive Gay-Berne oblate ellipsoids embedded with two parallel point dipoles positioned symmetrically on the equatorial plane of the ellipsoids. In the present work, we investigate in detail the profound effects of changing the separation between the two symmetrically placed dipoles and the strength of the dipoles upon the existence of different ferroelectric discotic liquid crystal phases via extensive off-lattice N-P-T Monte Carlo simulations. Ferroelectric biaxial phases are exhibited in addition to the uniaxial ferroelectric fluids where the phase biaxiality results from the dipolar interactions. The structures of all the ferroelectric configurations of interest are presented in detail. Simple phase diagrams are determined which include different polar and apolar discotic fluids generated by the system.

Gravity dual of spin and charge density waves

NASA Astrophysics Data System (ADS)

Jokela, Niko; Järvinen, Matti; Lippert, Matthew

2014-12-01

At high enough charge density, the homogeneous state of the D3-D7' model is unstable to fluctuations at nonzero momentum. We investigate the end point of this instability, finding a spatially modulated ground state, which is a charge and spin density wave. We analyze the phase structure of the model as a function of chemical potential and magnetic field and find the phase transition from the homogeneous state to be first order, with a second-order critical point at zero magnetic field.

Milestone in the NTB phase investigation and beyond: direct insight into molecular self-assembly.

PubMed

Ivšić, Trpimir; Vinković, Marijana; Baumeister, Ute; Mikleušević, Ana; Lesac, Andreja

2014-12-14

Although liquid-crystalline materials are most widely exploited for flat-panel displays, their ability to self-organize into periodically ordered nanostructures gives rise to a broad variety of additional applications. The recently discovered low-temperature nematic phase (N(TB)) with unusual characteristics generated considerable attention within the scientific community: despite the fact that the molecules from which the phase is composed are not chiral, the helicoidal structure of the phase is strongly implicated. Here we report on combined experimental, computational and spectroscopic studies of the structural aspects influencing formation of the N(TB) phase as well as on the molecular organization within the phase. In an extensive DFT study, the structure-property prerequisite was traced to a "bent-propeller" shape of the molecule. We also demonstrate the first utilization of liquid state NMR for direct analysis of intermolecular interactions within thermotropic liquid-crystalline phases, providing new insight into molecular packing that can lead towards design of novel chiral functional materials. The synergy of experimental, computational and NMR studies suggests a syn-parallel helical molecular organization within the N(TB) phase.

P-T phase diagram and structural transformations of molten P2O5 under pressure

NASA Astrophysics Data System (ADS)

Brazhkin, V. V.; Katayama, Y.; Lyapin, A. G.; Saitoh, H.

2014-03-01

The P2O5 compound is an archetypical glass-forming oxide with a record high hygroscopicity, which makes its study extremely difficult. We present the in situ x-ray diffraction study of the pressure-temperature phase diagram of P2O5 and, particularly, of the liquid P2O5 structure under high pressure up to 10 GPa. Additionally, quenching from the melt has been used to extend the melting curve up to 15 GPa. We found that structural transformation in the liquid P2O5 under pressure is unique and includes three stages: first, the disappearance of the intermediate range order of the melt together with a slow increase in the average first-coordination number (P-O and O-P neighbors) up to 4 GPa; second, the "normal" compression almost without structural modification at higher pressures up to 8-9 GPa; and, finally, the abrupt change of the short-range order structure of the liquid with the jumplike increase at 9-10 GPa. The last stage correlates with the melting curve maximum (≈1250 °C) at ≈10 GPa and can be interpreted as a transformation to the liquid phase with entirely fivefold-coordinated phosphorus and twofold-coordinated oxygen atoms.

Properties of the correlated metal phase induced by electrolyte gating of insulating vanadium dioxide nanobeams

NASA Astrophysics Data System (ADS)

Singh, Sujay; Horrocks, Gregory; Marley, Peter; Banerjee, Sarbajit; Sambandamurthy, G.

2014-03-01

Vanadium oxide (VO2) undergoes a first order metal to insulator transition (MIT) and a structural phase transition (monoclinic insulator to rutile metal) near 340 K. Over the past few years, several attempts are made to trigger the MIT in VO2 using ionic liquids (IL). Parkin's group has recently showed that IL gating leads to the creation of oxygen vacancies in VO2 and stabilizes the metallic phase. Our goal is to study the electronic properties, changes in the stoichiometry and structure of this metallic phase created by oxygen vacancies. Electrical transport measurements on single crystal nanobeams show that the metallic phase has a higher resistance while IL gating is applied and results from Raman spectroscopy studies on any structural change during IL gating will be presented. The role of substitutional dopants (such as W, Mo) on the creation of oxygen vacancies and subsequent stabilization of metallic phase in IL gated experiments will also be discussed. The work is supported by NSF DMR 0847324 and 0847169.

Tunable phase transition in single-layer TiSe2 via electric field

NASA Astrophysics Data System (ADS)

Liu, Lei; Zhuang, Houlong L.

2018-06-01

Phase transition represents an intriguing physical phenomenon that exists in a number of single-layer transition-metal dichalcogenides. This phenomenon often occurs below a critical temperature and breaks the long-range crystalline order leading to a reconstructed superstructure called the charge-density wave (CDW) structure, which can therefore be recovered by external stimuli such as temperature. Alternatively, we show here that another external stimulation, electric field can also result in the phase transition between the regular and CDW structures of a single-layer transition-metal dichalcogenide. We used single-layer TiSe2 as an example to elucidate the mechanism of the CDW followed by calculations of the electronic structure using a hybrid density functional. We found that applying electric field can tune the phase transition between the 1T and CDW phases of single-layer TiSe2. Our work opens up a route of tuning the phase transition of single-layer materials via electric field.

Hopf bifurcation and chaos in a third-order phase-locked loop

NASA Astrophysics Data System (ADS)

Piqueira, José Roberto C.

2017-01-01

Phase-locked loops (PLLs) are devices able to recover time signals in several engineering applications. The literature regarding their dynamical behavior is vast, specifically considering that the process of synchronization between the input signal, coming from a remote source, and the PLL local oscillation is robust. For high-frequency applications it is usual to increase the PLL order by increasing the order of the internal filter, for guarantying good transient responses; however local parameter variations imply structural instability, thus provoking a Hopf bifurcation and a route to chaos for the phase error. Here, one usual architecture for a third-order PLL is studied and a range of permitted parameters is derived, providing a rule of thumb for designers. Out of this range, a Hopf bifurcation appears and, by increasing parameters, the periodic solution originated by the Hopf bifurcation degenerates into a chaotic attractor, therefore, preventing synchronization.

Modulated structures and associated microstructures in the ferroelectric phase of Ba1-xSrxAl2O4 for 0.7 ≤ x ≤ 1.0

NASA Astrophysics Data System (ADS)

Tsukasaki, Hirofumi; Ishii, Yui; Tanaka, Eri; Kurushima, Kosuke; Mori, Shigeo

2016-01-01

In order to understand the ferroelectric and ferroelastic phases in Ba1-xSrxAl2O4 for 0.7 ≤ x ≤ 1.0, we have investigated the crystal structures and their associated microstructures of the ferroelectric and ferroelastic phases mainly by transmission electron microscopy (TEM) and scanning transmission electron microscopy-high-angle angular dark-field (STEM-HAADF) experiments, combined with powder X-ray diffraction experiments. Electron diffraction experiments showed that the ferroelectric and ferroelastic phases of Ba1-xSrxAl2O4 for 0.7 ≤ x ≤ 1.0 should be characterized as a modulated structure with the modulation vector of \\boldsymbol{{q}} = 0,1/2,0, whose space group should be monoclinic P21. High-resolution TEM experiments revealed that the microstructures in the monoclinic phase can be characterized as twin structures and nanometer-sized planar defects due to the monoclinic structure with the modulated structures, which are responsible for anomalous elastic behaviors and mechanoelectro-optical properties. In addition, subatomic-resolution STEM-HAADF images clearly indicated that the displacement of Al3+ ions involved in the AlO4 tetrahedra should play a crucial role in the formation of the modulated structures and twin structures.

Effects of aluminum substitution on the crystal structure and magnetic properties in Zn{sub 2}Y-type hexaferrites

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

Xu, Wenfei; Yang, Jing, E-mail: jyang@ee.ecnu.edu.cn, E-mail: xdtang@sist.ecnu.edu.cn; Bai, Wei

2015-05-07

Crystal structure and magnetic properties of multiferroic Y-type hexaferrites Ba{sub 0.5}Sr{sub 1.5}Zn{sub 2}(Fe{sub 1−x}Al{sub x}){sub 12}O{sub 22} (x = 0, 0.04, 0.08, and 0.12) were investigated. The Z- and M-type impurity phases decrease with increasing Al content, and the pure phase samples can be obtained by modulating Al-doping. Lattice distortion exists in Al-doped samples due to the different radius of Al ion (0.535 Å) and Fe ion (0.645 Å). The microstructural morphologies show that the hexagonal shape grains can be observed in all the samples, and grain size decreases with increasing Al content. As for magnetic properties of Ba{sub 0.5}Sr{sub 1.5}Zn{sub 2}(Fe{sub 1−x}Al{sub x}){submore » 12}O{sub 22}, there exist rich thermal- and field-driven magnetic phase transitions. Temperature dependence of zero-field cooling magnetization curves from 5 K to 800 K exhibit three magnetic phase transitions involving conical spin phase, proper-screw spin phase, ferromagnetic phase, and paramagnetic phase, which can be found in all the samples. Furthermore, the phase-transition temperatures can be modulated by varying Al content. In addition, four kinds of typical hysteresis loops are observed in pure phase sample at different temperatures, which reveal different magnetization processes of above-motioned magnetic spin structures. Typically, triple hysteresis loops in low magnetic field range from 0 to 0.5 T can be observed at 5 K, which suggests low-field driven magnetic phase transitions from conical spin order to proper-screw spin order and further to ferrimagnetic spin order occur. Furthermore, the coercive field (H{sub C}) and the saturation magnetization (M{sub S}) enhance with increasing Al content from x = 0 to 0.08, and drop rapidly at x = 0.12, which could be attribute to that in initial Al-doped process the pitch of spin helix increases and therefore magnetization enhances, but conical spin phase eventually collapses in higher-concentration Al-doping.« less

Statistical anisotropy in free turbulence for mixing layers at high Reynolds numbers

NASA Astrophysics Data System (ADS)

Gardner, Patrick J.; Roggemann, Michael C.; Welsh, Byron M.; Bowersox, Rodney D.; Luke, Theodore E.

1996-08-01

A lateral shearing interferometer was used to measure the slope of perturbed wave fronts after propagating through free turbulent mixing layers. Shearing interferometers provide a two-dimensional flow visualization that is nonintrusive. Slope measurements were used to reconstruct the phase of the turbulence-corrupted wave front. The random phase fluctuations induced by the mixing layer were captured in a large ensemble of wave-front measurements. Experiments were performed on an unbounded, plane shear mixing layer of helium and nitrogen gas at fixed velocities and high Reynolds numbers for six locations in the flow development. Statistical autocorrelation functions and structure functions were computed on the reconstructed phase maps. The autocorrelation function results indicated that the turbulence-induced phase fluctuations were not wide-sense stationary. The structure functions exhibited statistical homogeneity, indicating that the phase fluctuations were stationary in first increments. However, the turbulence-corrupted phase was not isotropic. A five-thirds power law is shown to fit orthogonal slices of the structure function, analogous to the Kolmogorov model for isotropic turbulence. Strehl ratios were computed from the phase structure functions and compared with classical estimates that assume isotropy. The isotropic models are shown to overestimate the optical degradation by nearly 3 orders of magnitude compared with the structure function calculations.

Structural transformations and disordering in zirconolite (CaZrTi2O7) at high pressure.

PubMed

Salamat, Ashkan; McMillan, Paul F; Firth, Steven; Woodhead, Katherine; Hector, Andrew L; Garbarino, Gaston; Stennett, Martin C; Hyatt, Neil C

2013-02-04

There is interest in identifying novel materials for use in radioactive waste applications and studying their behavior under high pressure conditions. The mineral zirconolite (CaZrTi(2)O(7)) exists naturally in trace amounts in diamond-bearing deep-seated metamorphic/igneous environments, and it is also identified as a potential ceramic phase for radionuclide sequestration. However, it has been shown to undergo radiation-induced metamictization resulting in amorphous forms. In this study we probed the high pressure structural properties of this pyrochlore-like structure to study its phase transformations and possible amorphization behavior. Combined synchrotron X-ray diffraction and Raman spectroscopy studies reveal a series of high pressure phase transformations. Starting from the ambient pressure monoclinic structure, an intermediate phase with P2(1)/m symmetry is produced above 15.6 GPa via a first order transformation resulting in a wide coexistence range. Upon compression to above 56 GPa a disordered metastable phase III with a cotunnite-related structure appears that is recoverable to ambient conditions. We examine the similarity between the zirconolite behavior and the structural evolution of analogous pyrochlore systems under pressure.

Spin-lattice relaxation-rate anomaly at structural phase transitions

NASA Astrophysics Data System (ADS)

Levanyuk, A. P.; Minyukov, S. A.; Etrillard, J.; Toudic, B.

1997-12-01

The theory of spin-lattice relaxation (SLR)-rate anomaly at structural phase transitions proposed about 30 years ago is reconsidered taking into account that knowledge about the relevant lattice response functions has changed considerably. We use both the results of previous authors and perform original calculations of the response functions when it is necessary. We consider displacive systems and use the perturbation theory to treat the lattice anharmonicities in a broad temperature region whenever possible. Some comments about the order-disorder systems are made as well. The possibility of linear coupling of the order parameter and the resonance frequency is always assumed. It is found that in the symmetrical phase the anomaly is due to the one-phonon processes, the anomalous part being proportional to either (T-Tc)-1 or (T-Tc)-1/2 depending on some condition on the soft-mode dispersion. In both cases the value of the SLR rate at the boundary of applicabity of the theory (close to the phase transition) is estimated to be 102-103 times more than the typical value of the SLR rate in an ideal crystal. An essential specific feature of the nonsymmetrical phase is appearance of third-order anharmonicities that are well known to lead to a low-frequency dispersion of the order-parameter damping constant. We have found that this constant exhibits, in addition, a strong wave-vector dispersion, so that the damping constant determing the SLR rate is quite different from that at zero wave vector. In the case of two-component order parameter the damping constant for the component with nonzero equilibrium value is different from that for the other component, the difference is of the same order of magnitude as the damping constants themselves. In the case of the incommensurate phase a part of the mentioned third-order anharmonicity is responsible for longitudinal-transversal interaction that is well known to influence the static longitudinal response function. We calculate as well the dynamic response function to find that for the SLR calculations the imaginary part is of main importance. Due to this interaction the longitudinal SLR rate acquires a dependence on the Larmor frequency. This dependence is however, fairly weak: a logarithmic one. The implications of the obtained results for interpretation of the experimental data on SLR in incommensurate phase are discussed as well.

Order parameters in lanthanum gallate lightly doped with manganese and paramagnetic resonance

NASA Astrophysics Data System (ADS)

Vazhenin, V. A.; Potapov, A. P.; Artyomov, M. Yu.; Guseva, V. B.

2010-09-01

The Cr3+ centers have been revealed, transitions at room temperature have been identified, and spin Hamiltonian parameters have been determined for the Cr3+ and Fe3+ triclinic centers in lanthanum gallate lightly doped with manganese. The principal axes of the fourth-rank fine-structure tensor for the Fe3+ triclinic centers have been established and used to determine the order parameters, i.e., the angles of rotation of oxygen octahedra of lanthanum gallate with respect to the perovskite structure. The order parameter in the rhombohedral phase has been estimated.

Oxygen K edge scattering from bulk comb diblock copolymer reveals extended, ordered backbones above lamellar order-disorder transition

DOE PAGES

Kortright, Jeffrey Barrett; Sun, Jing; Spencer, Ryan K.; ...

2016-12-14

The evolution of molecular morphology in bulk samples of comb diblock copolymer pNdc 12-b-pNte 21 across the lamellar order-disorder transition (ODT) is studied using resonant x-ray scattering at the oxygen K edge, with the goal of determining whether the molecules remain extended or collapse above the ODT. The distinct spectral resonances of carbonyl oxygen on the backbone and ether oxygen in the pNte side chains combine with their different site symmetry within the molecule to yield strong differences in bulk structural sensitivity at all temperatures. Comparison with simple models for the disordered phase clearly reveals that disordering at the ODTmore » corresponds to loss of positional order of molecules with extended backbones that retain orientational order, rather than backbone collapse into a locally isotropic disordered phase. This conclusion is facilitated directly by the distinct structural sensitivity at the two resonances. Lastly, we discuss the roles of depolarized scattering in enhancing this sensitivity, and background fluorescence in limiting dynamic range, in oxygen resonant scattering.« less

Structural transitions and guest/host complexing of liquid crystal helical nanofilaments induced by nanoconfinement.

PubMed

Kim, Hanim; Ryu, Seong Ho; Tuchband, Michael; Shin, Tae Joo; Korblova, Eva; Walba, David M; Clark, Noel A; Yoon, Dong Ki

2017-02-01

A lamellar liquid crystal (LC) phase of certain bent-core mesogenic molecules can be grown in a manner that generates a single chiral helical nanofilament in each of the cylindrical nanopores of an anodic aluminum oxide (AAO) membrane. By introducing guest molecules into the resulting composite chiral nanochannels, we explore the structures and functionality of the ordered guest/host LC complex, verifying the smectic-like positional order of the fluidic nematic LC phase, which is obtained by the combination of the LC organization and the nanoporous AAO superstructure. The guest nematic LC 4'- n -pentyl-4-cyanobiphenyl is found to form a distinctive fluid layered ordered LC complex at the nanofilament/guest interface with the host 1,3-phenylene bis[4-(4-nonyloxyphenyliminomethyl)benzoate], where this interface contacts the AAO cylinder wall. Filament growth form is strongly influenced by mixture parameters and pore dimensions.

Structural transitions and guest/host complexing of liquid crystal helical nanofilaments induced by nanoconfinement

PubMed Central

Kim, Hanim; Ryu, Seong Ho; Tuchband, Michael; Shin, Tae Joo; Korblova, Eva; Walba, David M.; Clark, Noel A.; Yoon, Dong Ki

2017-01-01

A lamellar liquid crystal (LC) phase of certain bent-core mesogenic molecules can be grown in a manner that generates a single chiral helical nanofilament in each of the cylindrical nanopores of an anodic aluminum oxide (AAO) membrane. By introducing guest molecules into the resulting composite chiral nanochannels, we explore the structures and functionality of the ordered guest/host LC complex, verifying the smectic-like positional order of the fluidic nematic LC phase, which is obtained by the combination of the LC organization and the nanoporous AAO superstructure. The guest nematic LC 4′-n-pentyl-4-cyanobiphenyl is found to form a distinctive fluid layered ordered LC complex at the nanofilament/guest interface with the host 1,3-phenylene bis[4-(4-nonyloxyphenyliminomethyl)benzoate], where this interface contacts the AAO cylinder wall. Filament growth form is strongly influenced by mixture parameters and pore dimensions. PMID:28246642

Microstructures responsible for the invar and permalloy effects in Fe-Ni alloys

NASA Astrophysics Data System (ADS)

Ustinovshchikov, Yu. I.; Shabanova, I. N.; Lomova, N. V.

2015-05-01

The experimental studies of Fe68Ni32 and Fe23Ni77 alloys by transmission electron microscopy and X-ray electron spectroscopy show that the ordering-separation phase transition in these alloys occurs in a temperature range near 600°C. At temperatures higher than the transition temperature, the ordering energy of the alloy is positive, and the structures contain clusters enriched in one of the components. After heat treatment at the temperatures where the invar effect in the Fe68Ni32 alloy is maximal, a modulated microstructure forms. Below the transition temperature, the ordering energy is negative, which provides a tendency to formation of chemical compounds. After aging at these temperatures (where the Fe23Ni77 alloy exhibits high permalloy properties), highly dispersed completely coherent particles of the FeNi3 phase with structure L12 precipitate in a solid solution.

Chromatic patchy particles: Effects of specific interactions on liquid structure

DOE PAGES

Vasilyev, Oleg A.; Tkachenko, Alexei V.; Klumov, Boris A.

2015-07-13

We study the structural and thermodynamic properties of patchy particle liquids, with a special focus on the role of “color,” i.e., specific interactions between individual patches. A possible experimental realization of such “chromatic” interactions is by decorating the particle patches with single-stranded DNA linkers. The complementarity of the linkers can promote selective bond formation between predetermined pairs of patches. By using MD simulations, we compare the local connectivity, the bond orientation order, and other structural properties of the aggregates formed by the “colored” and “colorless” systems. The analysis is done for spherical particles with two different patch arrangements (tetrahedral andmore » cubic). It is found that the aggregated (liquid) phase of the “colorless” patchy particles is better connected, denser and typically has stronger local order than the corresponding “colored” one. This, in turn, makes the colored liquid less stable thermodynamically. Specifically, we predict that in a typical case the chromatic interactions should increase the relative stability of the crystalline phase with respect to the disordered liquid, thus expanding its region in the phase diagram.« less

Structural and magnetic phase diagram of CrAs and its relationship with pressure-induced superconductivity

DOE PAGES

Shen, Yao; Wang, Qisi; Hao, Yiqing; ...

2016-02-01

In this paper, we use neutron diffraction to study the structure and magnetic phase diagram of the newly discovered pressure-induced superconductor CrAs. Unlike most magnetic unconventional superconductors where the magnetic moment direction barely changes upon doping, here we show that CrAs exhibits a spin reorientation from the ab plane to the ac plane, along with an abrupt drop of the magnetic propagation vector at a critical pressure (P c ≈ 0.6 GPa). This magnetic phase transition, accompanied by a lattice anomaly, coincides with the emergence of bulk superconductivity. With further increasing pressure, the magnetic order completely disappears near the optimalmore » T c regime (P ≈ 0.94 GPa). Moreover, the Cr magnetic moments tend to be aligned antiparallel between nearest neighbors with increasing pressure toward the optimal superconductivity regime. Finally, our findings suggest that the noncollinear helimagnetic order is strongly coupled to structural and electronic degrees of freedom, and that the antiferromagnetic correlations between nearest neighbors might be essential for superconductivity.« less

Forging Fast Ion Conducting Nanochannels with Swift Heavy Ions: The Correlated Role of Local Electronic and Atomic Structure

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

Sachan, Ritesh; Cooper, Valentino R.; Liu, Bin

2016-12-19

Atomically disordered oxides have attracted significant attention in recent years due to the possibility of enhanced ionic conductivity. However, the correlation between atomic disorder, corresponding electronic structure, and the resulting oxygen diffusivity is not well understood. The disordered variants of the ordered pyrochlore structure in gadolinium titanate (Gd 2Ti 2O 7) are seen as a particularly interesting prospect due to intrinsic presence of a vacant oxygen site in the unit atomic structure, which could provide a channel for fast oxygen conduction. In this paper, we provide insights into the subangstrom scale on the disordering-induced variations in the local atomic environmentmore » and its effect on the electronic structure in high-energy ion irradiation-induced disordered nanochannels, which can be utilized as pathways for fast oxygen ion transport. With the help of an atomic plane-by-plane-resolved analyses, the work shows how the presence of various types of TiO x polyhedral that exist in the amorphous and disordered crystalline phase modify the electronic structures relative to the ordered pyrochlore phase in Gd 2Ti 2O 7. Finally, the correlated molecular dynamics simulations on the disordered structures show a remarkable enhancement in oxygen diffusivity as compared with ordered pyrochlore lattice and make that a suitable candidate for applications requiring fast oxygen conduction.« less

Crystal structure and phase stability in Fe{sub 1{minus}x}Co{sub x} from AB initio theory

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

Soederlind, P.; Abrikosov, I.A.; James, P.

1996-06-01

For alloys between Fe and Co, their magnetic properties determine their structure. From the occupation of d states, a phase diagram is expected which depend largely on the spin polarization. A method more elaborate than canonical band models is used to calculate the spin moment and crystal structure energies. This method was the multisublattice generalization of the coherent potential approximation in conjunction with the Linear-Muffin-Tin-Orbital method in the atomic sphere approximation. To treat itinerant magnetism, the Vosko-Wilk-Nusair parameterization was used for the local spin density approximation. The fcc, bcc, and hcp phases were studied as completely random alloys, while themore » {alpha}{prime} phase for off-stoichiometries were considered as partially ordered. Results are compared with experiment and canonical band model.« less

First Principles Study on Topological-Phase Transition in Ferroelectric Oxides

NASA Astrophysics Data System (ADS)

Yamauchi, Kunihiko; Barone, Paolo; Picozzi, Silvia

Graphene is known as a 2D topological insulator with zero energy gap and Dirac cone. In this study, we theoretically designed a honeycomb structure of Au ions embedded in a ferroelectric host oxide, in order to exploit structural distortions to control topological properties. We show that the polar structural distortion induces the emergence of spin-valley coupling, together with a topological transition from a quantum spin-Hall insulating phase to a trivial band insulator. The phase transition also affects the Berry curvature and spin-valley selection rules. Analogously to graphene, the microscopic origin of this topological phase is ascribed to a spin-valley-sublattice coupling, which arises from the interplay between trigonal crystal field and an ``effective'' spin-orbit interaction due to virtual excitations between eg and t2g states of transition-metal ions.

Reassessment of structure of smectic phases: Nano-segregation in smectic E phase in 4-n-alkyl-4'-isothiocyanato-1,1'-biphenyls

NASA Astrophysics Data System (ADS)

Saito, Kazuya; Miyazawa, Takahito; Fujiwara, Akio; Hishida, Mafumi; Saitoh, Hideki; Massalska-Arodź, Maria; Yamamura, Yasuhisa

2013-09-01

Based on new diffraction data from aligned samples of smectic E (SmE) phase of 4-n-alkyl-4'-isothiocyanato-1,1'-biphenyls, systematics against the alkyl chain length n is analyzed. In order to perform the analysis, the molecular form factor approximated by a box-shaped distribution is calculated while taking the rounding of the distribution at corners into account. The analysis clearly shows the nano-segregated layered structure, which does not fit to the traditional structural view of SmE phase but does fit to the model the present authors proposed recently. Some implications of this conclusion are discussed in relation to the importance of the molten state of alkyl chains in most of real mesogens revealed previously through thermodynamic analyses.

[Effect of heat treatment on the structure of a Cu-Zn-Al-Ni system dental alloy].

PubMed

Guastaldi, A C; Adorno, A T; Beatrice, C R; Mondelli, J; Ishikiriama, A; Lacefield, W

1990-01-01

This article characterizes the structural phases present in the copper-based metallic alloy system "Cu-Zn-Al-Ni" developed for dental use, and relates those phases to other properties. The characterization was obtained after casting (using the lost wax process), and after heat treatment. In order to obtain better corrosion resistance by changing the microstructure, the castings were submitted to 30, 45 and 60 minutes of heat treatment at the following temperatures: 750 degrees C, 800 degrees C, and 850 degrees C. The various phases were analyzed using X-ray diffraction and scanning electron microscopy (SEM). The results after heat treatment showed a phase (probably Cu3Al), that could be responsible for the improvement in the alloy's resistance to corrosion as compared to the as-cast structure.

Two distinct superconducting phases in LiFeAs

PubMed Central

Nag, P. K.; Schlegel, R.; Baumann, D.; Grafe, H.-J.; Beck, R.; Wurmehl, S.; Büchner, B.; Hess, C.

2016-01-01

A non-trivial temperature evolution of superconductivity including a temperature-induced phase transition between two superconducting phases or even a time-reversal symmetry breaking order parameter is in principle expected in multiband superconductors such as iron-pnictides. Here we present scanning tunnelling spectroscopy data of LiFeAs which reveal two distinct superconducting phases: at = 18 K a partial superconducting gap opens, evidenced by subtle, yet clear features in the tunnelling spectra, i.e. particle-hole symmetric coherence peak and dip-hump structures. At Tc = 16 K, these features substantiate dramatically and become characteristic of full superconductivity. Remarkably, the distance between the dip-hump structures and the coherence peaks remains practically constant in the whole temperature regimeT ≤ . This rules out the connection of the dip-hump structures to an antiferromagnetic spin resonance. PMID:27297474

A model for the Pockels effect in distorted liquid crystal blue phases

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

Castles, F., E-mail: flynn.castles@materials.ox.ac.uk

2015-09-07

Recent experiments have found that a mechanically distorted blue phase can exhibit a primary linear electro-optic (Pockels) effect [F. Castles et al., Nat. Mater. 13, 817 (2014)]. Here, it is shown that flexoelectricity can account for the experimental results and a model, which is based on continuum theory but takes into account the sub-unit-cell structure, is proposed. The model provides a quantitative description of the effect accurate to the nearest order of magnitude and predicts that the Pockels coefficient(s) in an optimally distorted blue phase may be two orders of magnitude larger than in lithium niobate.

Phase transitions and magnetoelectric coupling in BiFe1-xZnxO3 multiferroics

NASA Astrophysics Data System (ADS)

Amirov, Abdulkarim A.; Chaudhari, Yogesh A.; Bendre, Subhash T.; Chichay, Ksenia A.; Rodionova, Valeria V.; Yusupov, Dibir M.; Omarov, Zairbek M.

2018-04-01

Multiferroic BiFe1-xZnxO3 ceramics were prepared by solution combustion method. Their structure, magnetoelectric, dielectric, magnetic, thermal characteristics were studied. The magnetic M(T) and heat capacity Cp(T) measurements demonstrate an antiferromagnetic to paramagnetic phase transition (TN) around 635 K. The anomaly on the temperature dependence of the dielectric constant near TN was observed, which could be induced by the magnetoelectric coupling between electric and magnetic ordering. The magnetoelectric behavior was also confirmed by the linear relation between Δɛ and M2, which is in the agreement of the Ginzburg-Landau theory for the second-order phase transition.

Order and gelation of cellulose nanocrystal suspensions: an overview of some issues

NASA Astrophysics Data System (ADS)

Gray, Derek G.

2017-12-01

Cellulose nanocrystals (CNCs) are polydisperse rod-shaped particles of crystalline cellulose I, typically prepared by sulfuric acid hydrolysis of natural cellulose fibres to give aqueous colloidal suspensions stabilized by sulfate half-ester groups. Sufficiently dilute suspensions are isotropic fluids, but as the concentration of CNC in water is increased, a critical concentration is reached where a spontaneously ordered phase is observed. The (equilibrium) phase separation of the ordered chiral nematic phase is in competition with a tendency of the CNC suspension to form a gel. Qualitatively, factors that reduce the stability of the CNC suspension favour the onset of gelation. The chiral nematic structure is preserved, at least partially, when the suspension dries. Solid chiral nematic films of cellulose are of interest for their optical and templating properties, but the preparation of the films requires improvement. The processes that govern the formation of solid chiral nematic films from CNC suspensions include phase separation, gelation and also the effects of shear on CNC orientation during evaporation. Some insight into these processes is provided by polarized light microscopy, which indicates that the relaxation of shear-induced orientation to give a chiral nematic structure may occur via an intermediate twist-bend state. This article is part of a discussion meeting issue `New horizons for cellulose nanotechnology'.

Simulation studies of GST phase change alloys

NASA Astrophysics Data System (ADS)

Martyna, Glenn

2008-03-01

In order to help drive post-Moore's Law technology development, switching processes involving novel materials, in particular, GeSbTe (GST) alloys are being investigated for use in memory and eFuse applications. An anneal/quench thermal process crystallizes/amorphosizes a GST alloy which then has a low/high resistance and thereby forms a readable/writeable bit; for example, a ``one'' might be the low resistance, conducting crystalline state and a ``zero'' might be the high resistance, glassy state. There are many open questions about the precise nature of the structural transitions and the coupling to electronic structure changes. Computational and experimental studies of the effect of pressure on the GST materials were initiated in order to probe the physics behind the thermal switching process. A new pathway to reversible phase change involving pressure-induced structural metal insulator transitions was discovered. In a binary GS system, a room-temperature, direct, pressure-induced transformation from the high resistance amorphous phase to the low resistance crystalline phase was observed experimentally while the reverse process under tensile load was demonstrated via ab initio MD simulations performed on IBM's Blue Gene/L enabled by massively parallel software. Pressure induced transformations of the ternary material GST-225 (Ge2Sb2Te5) were, also, examined In the talk, the behavior of the two systems will be compared and insight into the nature of the phase change given.

Constraints on the merging of the transition lines at the tricritical point in a wing-structure phase diagram

DOE PAGES

Taufour, Valentin; Kaluarachchi, Udhara S.; Kogan, Vladimir G.

2016-08-19

Here, we consider the phase diagram of a ferromagnetic system driven to a quantum phase transition with a tuning parameter $p$. Before being suppressed, the transition becomes of the first order at a tricritical point, from which wings emerge under application of the magnetic field H in the T $-$ p $-$ H phase diagram. We show that the edge of the wings merge with tangent slopes at the tricritical point.

The magnetic order of GdMn₂Ge₂ studied by neutron diffraction and x-ray resonant magnetic scattering.

PubMed

Granovsky, S A; Kreyssig, A; Doerr, M; Ritter, C; Dudzik, E; Feyerherm, R; Canfield, P C; Loewenhaupt, M

2010-06-09

The magnetic structure of GdMn₂Ge₂ (tetragonal I4/mmm) has been studied by hot neutron powder diffraction and x-ray resonant magnetic scattering techniques. These measurements, along with the results of bulk experiments, confirm the collinear ferrimagnetic structure with moment direction parallel to the c-axis below T(C) = 96 K and the collinear antiferromagnetic phase in the temperature region T(C) < T < T(N) = 365 K. In the antiferromagnetic phase, x-ray resonant magnetic scattering has been detected at Mn K and Gd L₂ absorption edges. The Gd contribution is a result of an induced Gd 5d electron polarization caused by the antiferromagnetic order of Mn-moments.

Indistinguishability and identifiability of kinetic models for the MurC reaction in peptidoglycan biosynthesis.

PubMed

Hattersley, J G; Pérez-Velázquez, J; Chappell, M J; Bearup, D; Roper, D; Dowson, C; Bugg, T; Evans, N D

2011-11-01

An important question in Systems Biology is the design of experiments that enable discrimination between two (or more) competing chemical pathway models or biological mechanisms. In this paper analysis is performed between two different models describing the kinetic mechanism of a three-substrate three-product reaction, namely the MurC reaction in the cytoplasmic phase of peptidoglycan biosynthesis. One model involves ordered substrate binding and ordered release of the three products; the competing model also assumes ordered substrate binding, but with fast release of the three products. The two versions are shown to be distinguishable; however, if standard quasi-steady-state assumptions are made distinguishability cannot be determined. Once model structure uniqueness is ensured the experimenter must determine if it is possible to successfully recover rate constant values given the experiment observations, a process known as structural identifiability. Structural identifiability analysis is carried out for both models to determine which of the unknown reaction parameters can be determined uniquely, or otherwise, from the ideal system outputs. This structural analysis forms an integrated step towards the modelling of the full pathway of the cytoplasmic phase of peptidoglycan biosynthesis. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

An ab initio study on the structural, electronic and mechanical properties of quaternary full-Heusler alloys FeMnCrSn and FeMnCrSb

NASA Astrophysics Data System (ADS)

Erkişi, Aytaç

2018-06-01

The quaternary full Heusler alloys FeMnCrSn and FeMnCrSb, which have face-centred cubic (FCC) crystal structure and conform to ? space group with 216 space number, have been investigated using Generalised Gradient Approximation (GGA) in the Density Functional Theory (DFT) as implemented in VASP (Vienna Ab initio Simulation Package) software. These alloys are considered in ferromagnetic (FM) order. After the investigation of structural stability of these alloys, their mechanical and thermal properties and also electronic band structures have been examined. The calculated spin-polarised electronic band structures and total electronic density of states (DOS) within GGA approximation show that these alloys can exhibit both metallic and half-metallic characters in different structural phases. The calculated formation enthalpies and the plotted energy-volume graphs show that Type-III phase is most stable structural phase for these materials. Also, FeMnCrSb alloy in Type-I/Type-III phases and FeMnCrSn alloy in Type-III phase show half-metallic behaviour with integer total magnetic moments almost 2 and 1 μB per formula unit, respectively, since there are band gaps observed in spin-down states, whereas they have metallic behaviour in majority bands. Other structural phases of both systems are also metallic. Moreover, the calculated elastic constants and the estimated anisotropy shear factors indicate that these materials are stable mechanically in all of three phases except FeMnCrSn in Type-I phase that does not satisfy Born stability criteria in this phase and have high anisotropic behaviour.

Polymorphism in Strontium Tungstate SrWO4 under Quasi-Hydrostatic Compression.

PubMed

Santamaria-Perez, David; Errandonea, Daniel; Rodriguez-Hernandez, Placida; Muñoz, Alfonso; Lacomba-Perales, Raul; Polian, Alain; Meng, Yue

2016-10-03

The structural and vibrational properties of SrWO 4 have been studied experimentally up to 27 and 46 GPa, respectively, by angle-dispersive synchrotron X-ray diffraction and Raman spectroscopy measurements as well as using ab initio calculations. The existence of four polymorphs upon quasi-hydrostatic compression is reported. The three phase transitions were found at 11.5, 19.0, and 39.5 GPa. The ambient-pressure SrWO 4 tetragonal scheelite-type structure (S.G. I4 1 /a) undergoes a transition to a monoclinic fergusonite-type structure (S.G. I2/a) at 11.5 GPa with a 1.5% volume decrease. Subsequently, at 19.0 GPa, another structural transformation takes place. Our calculations indicate two possible post-fergusonite phases, one monoclinic and the other orthorhombic. In the diffraction experiments, we observed the theoretically predicted monoclinic LaTaO 4 -type phase coexisting with the fergusonite-type phase up to 27 GPa. The coexistence of the two phases and the large volume collapse at the transition confirm a kinetic hindrance typical of first-order phase transitions. Significant changes in Raman spectra suggest a third pressure-induced transition at 39.5 GPa. The conclusions extracted from the experiments are complemented and supported by ab initio calculations. Our data provides insight into the structural mechanism of the first transition, with the formation of two additional W-O contacts. The fergusonite-type phase can be therefore considered as a structural bridge between the scheelite structure, composed of [WO 4 ] tetrahedra, and the new higher pressure phases, which contain [WO 6 ] octahedra. All the observed phases are compatible with the high-pressure structural systematics predicted for ABO 4 compounds using crystal-chemistry arguments such as the diagram proposed by Bastide.

Preparation and characterization of a possible topological insulator BiYO3: experiment versus theory.

PubMed

Zhang, Y; Deng, S; Pan, M; Lei, M; Kan, X; Ding, Y; Zhao, Y; Köhler, J

2016-03-21

The Bi-Y-O system has been investigated by X-ray powder diffraction, electron diffraction, UV-vis and IR experiments. A metastable cubic high temperature phase of BiYO3 with fluorite-type structure has been structurally characterized for the first time and shows a large band gap of ∼ 5.9 eV. A unified description for the numerous structural variants discovered in the Bi-Y-O system is established within the symmetry breaking approach. This rich structural phenomenon makes the Bi-Y-O system a promising candidate in the search for new topological insulators for applications. On this basis, a long standing controversy on the phase diagram of the Bi-Y-O system has been solved. Our DFT calculations predict a high pressure phase for BiYO3 with perovskite (ABO3) structure and ordering of Bi and Y on the A and B sites, respectively. However, our analysis of the nature of the low energy electronic structure shows that this phase is not a suitable candidate for a topological insulator.

Local Crystal Structure of Antiferroelectric Bi2Mn4/3Ni2/3O6 in Commensurate and Incommensurate Phases Described by Pair Distribution Function (PDF) and Reverse Monte Carlo (RMC) Modeling.

PubMed

Szczecinski, Robert J; Chong, Samantha Y; Chater, Philip A; Hughes, Helen; Tucker, Matthew G; Claridge, John B; Rosseinsky, Matthew J

2014-04-08

The functional properties of materials can arise from local structural features that are not well determined or described by crystallographic methods based on long-range average structural models. The room temperature (RT) structure of the Bi perovskite Bi 2 Mn 4/3 Ni 2/3 O 6 has previously been modeled as a locally polar structure where polarization is suppressed by a long-range incommensurate antiferroelectric modulation. In this study we investigate the short-range local structure of Bi 2 Mn 4/3 Ni 2/3 O 6 , determined through reverse Monte Carlo (RMC) modeling of neutron total scattering data, and compare the results with the long-range incommensurate structure description. While the incommensurate structure has equivalent B site environments for Mn and Ni, the local structure displays a significantly Jahn-Teller distorted environment for Mn 3+ . The local structure displays the rock-salt-type Mn/Ni ordering of the related Bi 2 MnNiO 6 high pressure phase, as opposed to Mn/Ni clustering observed in the long-range average incommensurate model. RMC modeling reveals short-range ferroelectric correlations between Bi 3+ cations, giving rise to polar regions that are quantified for the first time as existing within a distance of approximately 12 Å. These local correlations persist in the commensurate high temperature (HT) phase, where the long-range average structure is nonpolar. The local structure thus provides information about cation ordering and B site structural flexibility that may stabilize Bi 3+ on the A site of the perovskite structure and reveals the extent of the local polar regions created by this cation.

On the Structure of Some Pentaerythritol-Related Molecular Crystals with Pseudotetrahedral Molecular Structure. Ordered Structure of 2,2-Bis(bromomethyl)-1,3-propanediol and Orientationally Disordered Structure of 2-Chloromethyl-2-methyl-1,3-dichloropropane; 35Cl NQR

NASA Astrophysics Data System (ADS)

Dou, Shi-qi; Fuess, Hartmut; Strauß, Roman; Weiss, Alarich

1996-06-01

C(CH2Cl)3(CH3), melting point Tm = 291.3 K, shows in the DTA/DSC experiment a phase tran-sition from an orientationally disordered plastic phase I into an ordered phase II at TI ⃗ II = 235.9 K. From 77 K up to TII ⃗ I the 35Cl NQR spectrum is a triplet with (ν in MHz, T=77 K) ν1 = 34.213, ν2 = 34.183, ν3 = 33.786. The 35Cl NQR fade-out temperature Tf = 247 K coincides with TII ⃗ I found from the DSC experiment. The plastic phase of 2-chloromethyl-2-methyl-l,3-propanediol is cubic bcc, Im3m, Z = 2 and the lattice constant increases linearly 755 pm at 235 K to 768 pm at 283 K. In the heating cycle we found (ΔH in kJ/mol): ΔHII ⃗ I = 12.0, ΔSm/R = 1.0. The compound belongs to the group of plastic molecules formed by ellipsoid like distorted tetrahedra and is derived by substitution from methane. The crystal structure of 2,2-bis(bromomethyl)-1,3-propanediol was determined. DTA-DSC show that an orientationally disordered plastic phase does not exist. At room temperature C(CH2Br)2(CH2OH)2 crystallizes monoclinic, space group Cc, Z = 4, a = 628.2 pm, 6 = 2015.5 pm, c = 659.6 pm, β = 94.27°. The molecules interact by intermolecular hydrogen bonds between the OH-groups and by van der Waals forces Br…Br.

The composite structure of mixed τ-(Ag, Cu)xV2O5 bronzes—Evidence for T dependant guest-species ordering and mobility

NASA Astrophysics Data System (ADS)

Hermes, Wilfred; Dollé, Mickaël; Rozier, Patrick; Lidin, Sven

2013-03-01

The complex structural behavior of τ-[AgCu]˜0.92V4O10 has been elucidated by single crystal X-ray diffraction and thermal analysis. The τ-phase region is apparently composed of several distinct phases and this study identifies at least three: τ1rt, τ2rt and τlt. τ1rt and τ2rt have slightly different compositions and crystal habits. Both phases transform to τlt at low temperature. The room temperature modification τ1rt crystallizes in an incommensurately modulated structure with monoclinic symmetry C2(0β1/2) [equivalent to no 5.4, B2(01/2γ) in the Intnl. Tables for Crystallography, Volume C] and the cell parameters a=11.757(4) Å, b=3.6942(5) Å c=9.463(2) Å β=114.62(2)° and the q-vector (0 0.92 1/2), but it is more convenient to transform this to a setting with a non-standard centering X=(1/2 1/2 0 0; 0 0 1/2 1/2; 1/2 1/2 1/2 1/2;) and an axial q vector (0 0.92 0). The structure features a vanadate host lattice with Cu and Ag guests forming an incommensurate composite. The structural data indicates perfect Ag/Cu ordering. At low temperature this modification is replaced by a triclinic phase characterized by two independent q-vectors. The τ2rt phase is similar to the low temperature modification τlt but the satellite reflections are generally more diffuse.

Coupling between the Dynamics of Water and Surfactants in Lyotropic Liquid Crystals.

PubMed

McDaniel, Jesse G; Yethiraj, Arun

2017-05-18

Bilayers composed of lipid or surfactant molecules are central to biological membranes and lamellar lyotropic liquid crystalline (LLC) phases. Common to these systems are phases that exhibit either ordered or disordered packing of the hydrophobic tails. In this work, we study the impact of surfactant ordering, i.e., disordered L α and ordered L β LLC phases, on the dynamics of water and sodium ions in the lamellar phases of dicarboxylate gemini surfactants. We study the different phases at identical hydration levels by changing the length of the hydrophobic tails; surfactants with shorter tails form L α phases and those with longer tails form L β phases. We find that the L α phases exhibit lower density and greater compressibility than the L β phases, with a hydration-dependent headgroup surface area. These structural differences significantly affect the relative dynamic properties of the phases, primarily the mobility of the surfactant molecules tangential to the bilayer surface, as well as the rates of water and ion diffusion. We find ∼20-50% faster water diffusion in the L α phases compared to the L β phases, with the differences most pronounced at low hydration. This coupling between water dynamics and surfactant mobility is verified using additional simulations in which the surfactant tails are frozen. Our study indicates that gemini surfactant LLCs provide an important prototypical system for characterizing properties shared with more complex biological lipid membranes.

The structure of an integral membrane peptide: a deuterium NMR study of gramicidin.

PubMed Central

Prosser, R S; Daleman, S I; Davis, J H

1994-01-01

Solid state deuterium NMR was employed on oriented multilamellar dispersions consisting of 1,2-dilauryl-sn-glycero-3-phosphatidylcholine and deuterium (2H) exchange-labeled gramicidin D, at a lipid to protein molar ratio (L/P) of 15:1, in order to study the dynamic structure of the channel conformation of gramicidin in a liquid crystalline phase. The corresponding spectra were used to discriminate between several structural models for the channel structure of gramicidin (based on the left- and right-handed beta 6.3 LD helix) and other models based on a structure obtained from high resolution NMR. The oriented spectrum is complicated by the fact that many of the doublets, corresponding to the 20 exchangeable sites, partially overlap. Furthermore, the asymmetry parameter, eta, of the electric field gradient tensor of the amide deuterons is large (approximately 0.2) and many of the amide groups are involved in hydrogen bonding, which is known to affect the quadrupole coupling constant. In order to account for these complications in simulating the spectra in the fast motional regime, an ab initio program called Gaussian 90 was employed, which permitted us to calculate, by quantum mechanical means, the complete electric field gradient tensor for each residue in gramicidin (using two structural models). Our results indicated that the left-handed helical models were inconsistent with our observed spectra, whereas a model based on the high-resolution structure derived by Arseniev and coworkers, but relaxed by a simple energy minimization procedure, was consistent with our observed spectra. The molecular order parameter was then estimated from the motional narrowing assuming the relaxed (right-handed) Arseniev structure. Our resultant order parameter of SZZ = 0.91 translates into an rms angle of 14 degrees, formed by the helix axis and the local bilayer normal. The strong resemblance between our spectra (and also those reported for gramicidin in 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine (DPPC) multilayers) and the spectra of the same peptide incorporated in a lyotropic nematic phase, suggests that the lyotropic nematic phase simulates the local environment of the lipid bilayer. PMID:7520293

Equilibrium vortex structures of type-II/1 superconducting films with washboard pinning landscapes

NASA Astrophysics Data System (ADS)

Wei, C. A.; Xu, X. B.; Xu, X. N.; Wang, Z. H.; Gu, M.

2018-05-01

We numerically study the equilibrium vortex structures of type-II/1 superconducting films with a periodic quasi-one-dimensional corrugated substrate. We show as a function of substrate period and pinning strength that, the vortex system displays a variety of vortex phases including arrays consisted of vortex clumps with different morphologies, ordered vortex stripes parallel and perpendicular to pinning troughs, and ordered one-dimensional vortex chains. Our simulations are helpful in understanding the structural modulations for extensive systems with both competing interactions and competing periodicities.

Experiments indicating a second hydrogen ordered phase of ice VI

PubMed Central

Gasser, Tobias M.; Thoeny, Alexander V.; Plaga, Lucie J.; Köster, Karsten W.; Etter, Martin; Böhmer, Roland

2018-01-01

In the last twelve years five new ice phases were experimentally prepared. Two of them are empty clathrate hydrates and three of them represent hydrogen ordered counterparts of previously known disordered ice phases. Here, we report on hydrogen ordering in ice VI samples produced by cooling at pressures up to 2.00 GPa. Based on results from calorimetry, dielectric relaxation spectroscopy, Raman spectroscopy, and powder X-ray diffraction the existence of a second hydrogen ordered polymorph related to ice VI is suggested. Powder X-ray data show the oxygen network to be the one of ice VI. For the 1.80 GPa sample the activation energy from dielectric spectroscopy is 45 kJ mol–1, which is much larger than for the known hydrogen ordered proxy of ice VI, ice XV. Raman spectroscopy indicates the 1.80 GPa sample to be more ordered than ice XV. It is further distinct from ice XV in that it experiences hydrogen disordering above ≈103 K which is 26 K below the ice XV to ice VI disordering transition. Consequently, below 103 K it is thermodynamically more stable than ice XV, adding a stability region to the phase diagram of water. For the time being we suggest to call this new phase ice β-XV and to relabel it ice XVIII once its crystal structure is known. PMID:29780552

Experiments indicating a second hydrogen ordered phase of ice VI.

PubMed

Gasser, Tobias M; Thoeny, Alexander V; Plaga, Lucie J; Köster, Karsten W; Etter, Martin; Böhmer, Roland; Loerting, Thomas

2018-05-14

In the last twelve years five new ice phases were experimentally prepared. Two of them are empty clathrate hydrates and three of them represent hydrogen ordered counterparts of previously known disordered ice phases. Here, we report on hydrogen ordering in ice VI samples produced by cooling at pressures up to 2.00 GPa. Based on results from calorimetry, dielectric relaxation spectroscopy, Raman spectroscopy, and powder X-ray diffraction the existence of a second hydrogen ordered polymorph related to ice VI is suggested. Powder X-ray data show the oxygen network to be the one of ice VI. For the 1.80 GPa sample the activation energy from dielectric spectroscopy is 45 kJ mol -1 , which is much larger than for the known hydrogen ordered proxy of ice VI, ice XV. Raman spectroscopy indicates the 1.80 GPa sample to be more ordered than ice XV. It is further distinct from ice XV in that it experiences hydrogen disordering above ≈103 K which is 26 K below the ice XV to ice VI disordering transition. Consequently, below 103 K it is thermodynamically more stable than ice XV, adding a stability region to the phase diagram of water. For the time being we suggest to call this new phase ice β-XV and to relabel it ice XVIII once its crystal structure is known.

Study of structural, elastic, electronic and optical properties of seven SrZrO{sub 3} phases: First-principles calculations

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

Liu, Qi-Jun, E-mail: dianerliu@yahoo.com.cn; Liu, Zheng-Tang; Feng, Li-Ping

2012-12-15

On the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT), we calculated the structural, elastic, electronic and optical properties of the seven different phases of SrZrO{sub 3}. The obtained ground-state properties are in good agreement with previous experiments and calculations, which indicate that the most stable phase is orthorhombic Pnma structure. Seven phases of SrZrO{sub 3} are mechanically stable with cubic, tetragonal and orthorhombic structures. The mechanical and thermodynamic properties have been obtained by using the Voigt-Reuss-Hill approach and Debye-Grueneisen model. The electronic structures and optical properties are obtained and compared with the available experimental andmore » theoretical data. - Graphical abstract: Energy versus volume of seven phases SrZrO{sub 3} shows the Pnma phase has the minimum ground-state energy. Highlights: Black-Right-Pointing-Pointer We calculated the physical and chemical properties of seven SrZrO{sub 3} polymorphs. Black-Right-Pointing-Pointer The order of stability is Pnma>Imma>Cmcm>I4/mcm>P4/mbm>P4mm>Pm3-bar m. Black-Right-Pointing-Pointer The most stable phase is orthorhombic Pnma structure. Black-Right-Pointing-Pointer Seven phases of SrZrO{sub 3} are mechanically stable. Black-Right-Pointing-Pointer The relationship between n and {rho}{sub m} is n=1+0.18{rho}{sub m}.« less

Studies of Nucleation, Growth, Specific Heat, and Viscosity of Undercooled Melts of Quasicrystals and Polytetrahedral-Phase-Forming Alloys

NASA Technical Reports Server (NTRS)

Kelton, K. F.; Croat, T. K.; Gangopadhyay, A.; Holland-Moritz, D.; Hyers, Robert W.; Rathz, Thomas J.; Robinson, Michael B.; Rogers, Jan R.

2001-01-01

Undercooling experiments and thermal physical property measurements of metallic alloys on the International Space Station (ISS) are planned. This recently-funded research focuses on fundamental issues of the formation and structure of highly-ordered non-crystallographic phases (quasicrystals) and related crystal phases (crystal approximants), and the connections between the atomic structures of these phases and those of liquids and glasses. It extends studies made previously by us of the composition dependence of crystal nucleation processes in silicate and metallic glasses, to the case of nucleation from the liquid phase. Motivating results from rf-levitation and drop-tube measurements of the undercooling of Ti/Zr-based liquids that form quasicrystals and crystal approximants are discussed. Preliminary measurements by electrostatic levitation (ESL) are presented.

An infrared spectroscopic study of the structural phase transition in the perovskite-type layer compound [ n-C 16H 33NH 3] 2CoCl 4

NASA Astrophysics Data System (ADS)

Ning, Guo; Guangfu, Zeng; Shiquan, Xi

1992-12-01

The solid-solid phase transitions in the perovskite-type layer compound [ n-C 16H 33NH 3] 2CoCl 4 have been studied by infrared spectroscopy. A new phase transition at 340 K was found by comparison with differential scanning calorimetry results. A temperature dependence study of the infrared spectra provides evidence of the occurrence of structural phase transitions related to the dynamics of the alkylammonium ions and hydrogen bonds. The main transition at 374 K corresponds to the conformational order-disorder change in the chain, which probably couples with reorientational motions of the NH 3 polar heads. GTG or GTG' defects appear in the high temperature disordered phase.

Unequal density effect on static structure factor of coupled electron layers

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

Saini, L. K., E-mail: lks@ashd.svnit.ac.in; Nayak, Mukesh G., E-mail: lks@ashd.svnit.ac.in

In order to understand the ordered phase, if any, in a real coupled electron layers (CEL), there is a need to take into account the effect of unequal layer density. Such phase is confirmed by a strong peak in a static structure factor. With the aid of quantum/dynamical version of Singwi, Tosi, Land and Sjölander (so-called qSTLS) approximation, we have calculated the intra- and interlayer static structure factors, S{sub ll}(q) and S{sub 12}(q), over a wide range of density parameter r{sub sl} and interlayer spacing d. In our present study, the sharp peak in S{sub 22}(q) has been found atmore » critical density with sufficiently lower interlayer spacing. Further, to find the resultant effect of unequal density on intra- and interlayer static structure factors, we have compared our results with that of the recent CEL system with equal layer density and isolated single electron layer.« less

Structural and magnetic phase transitions in EuTi 1-xNb xO 3

DOE PAGES

Li, Ling; Morris, James R.; Koehler, Michael R.; ...

2015-07-30

Here, we investigate the structural and magnetic phase transitions in EuTi 1-xNb xO 3 (0≤x≤0.3) with synchrotron powder x-ray diffraction, resonant ultrasound spectroscopy, and magnetization measurements. Upon Nb doping, the Pmmore » $$\\bar{3}$$m ↔ I4/mcm structural transition shifts to higher temperatures and the room temperature lattice parameter increases while the magnitude of the octahedral tilting decreases. In addition, Nb substitution for Ti destabilizes the antiferromagnetic ground state of the parent compound and long-range ferromagnetic order is observed in the samples with x≥0.1. Moreover, the structural transition in pure and doped compounds is marked by a dramatic step-like softening of the elastic moduli near T S, which resembles that of SrTiO 3 and can be adequately modeled using the Landau free energy model employing the same coupling between strain and octahedral tilting order parameter as previously used to model SrTiO 3.« less

Understanding The Interfacial Structure Of Aqueous Phospholipid Monolayer Films Via External Reflection FT-IR Spectroscopy.

NASA Astrophysics Data System (ADS)

Mitchell, Melody L.; Dluhy, Richard A.

1989-12-01

Monolayer films of dimyristoyl-phosphatidic-acid (DMPA) at neutral and basic pH exhibit first-order phase transitions in their pressure-area curves. In situ external reflection FT-IR studies in the CH, stretching bands over this phase transition region exhibit a --6 cm-1 shift similar to that observed in previous studies of dipalmitoyl-phosphotidylcholine (DPPC)1. The acid form of DMPA at pH 3.0 does not exhibit the first order phase transition, but a ~1cm-1 frequency shift is observed in the liquid condensed phase and is also present in the neutral pH form. A solid-solid phase transition is proposed. Examination of the polar headgroup region (1300-960 cm-1)for acidic, neutral, and basic forms of DMPA give characteristic bands of each protonation state of PO3.

Complexation and phase evolution at dimethylformamide-Ag(111) interfaces

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

Song, Wentao; Leung, Kevin; Shao, Qian

The interaction of solvent molecules with metallic surfaces impacts many interfacial chemical processes. We investigate the chemical and structure evolution that follows adsorption of the polar solvent dimethylformamide (DMF) on Ag(111). An Ag(DMF) 2 coordination complex forms spontaneously by DMF etching of Ag(111), yielding mixed films of the complexes and DMF. Utilizing ultrahigh vacuum scanning tunneling microscopy (UHV-STM), in combination with X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) computations, we map monolayer phases from the 2-D gas regime, consisting of a binary mixture of DMF and Ag(DMF) 2, through the saturation monolayer limit, in which these two chemicalmore » species phase separate into ordered islands. Structural models for the near-square DMF phase and the chain-like Ag(DMF) 2 phase are presented and supported by DFT computation. Interface evolution is summarized in a surface pressure-composition phase diagram, which allows structure prediction over arbitrary experimental conditions. In conclusion, this work reveals new surface coordination chemistry for an important electrolyte-electrode system, and illustrates how surface pressure can be used to tune monolayer phases.« less

Complexation and phase evolution at dimethylformamide-Ag(111) interfaces

DOE PAGES

Song, Wentao; Leung, Kevin; Shao, Qian; ...

2016-09-15

The interaction of solvent molecules with metallic surfaces impacts many interfacial chemical processes. We investigate the chemical and structure evolution that follows adsorption of the polar solvent dimethylformamide (DMF) on Ag(111). An Ag(DMF) 2 coordination complex forms spontaneously by DMF etching of Ag(111), yielding mixed films of the complexes and DMF. Utilizing ultrahigh vacuum scanning tunneling microscopy (UHV-STM), in combination with X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) computations, we map monolayer phases from the 2-D gas regime, consisting of a binary mixture of DMF and Ag(DMF) 2, through the saturation monolayer limit, in which these two chemicalmore » species phase separate into ordered islands. Structural models for the near-square DMF phase and the chain-like Ag(DMF) 2 phase are presented and supported by DFT computation. Interface evolution is summarized in a surface pressure-composition phase diagram, which allows structure prediction over arbitrary experimental conditions. In conclusion, this work reveals new surface coordination chemistry for an important electrolyte-electrode system, and illustrates how surface pressure can be used to tune monolayer phases.« less

Vibrational spectroscopic study on polymorphism of erucic acid and palmitoleic acid: γ1→α1 and γ→α reversible solid state phase transitions

NASA Astrophysics Data System (ADS)

Kaneko, Fumitoshi; Yamazaki, Kazuhiro; Kobayashi, Masamichi; Sato, Kiyotaka; Suzuki, Masao

1994-08-01

The infrared and Raman spectra of four polymorphic phases (α, α1, γ and γ1) of erucic acid ( cis-13-docosenoic acid) and those of two polymorphic phases (α and γ) of palmitoleic acid ( cis-9-hexadecenoic acid) were investigated. The γ and γ1 phases of erucic acid were analyzed on the basis of crystal structures determined by us. There were large spectral differences between γ and γ1 phases, which could be ascribed to the differences in the conformation of cis-olefin groups and the subcell structure. Two types of reversible solid state phase transitions (γ→α and γ1→α1 transitions) were followed by the infrared and Raman spectra. It was concluded that the mechanism of the γ→α phase transition of erucic and palmitoleic acids is essentially the same as that of oleic acid previously reported by us [ J. Phys. Chem.90, 6371 (1986)], i.e. this phase transition is of order-disorder type accompanied by a conformational disordering at the methyl-terminal chain. Spectral changes on the γ1→α1 transition suggested that a similar structural change took place during this transition but there were large structural differences between α and α1.

Nature of the octahedral tilting phase transitions in perovskites: A case study of CaMnO3

NASA Astrophysics Data System (ADS)

Klarbring, Johan; Simak, Sergei I.

2018-01-01

The temperature-induced antiferrodistortive (AFD) structural phase transitions in CaMnO3, a typical perovskite oxide, are studied using first-principles density functional theory calculations. These transitions are caused by tilting of the MnO6 octahedra that are related to unstable phonon modes in the high-symmetry cubic perovskite phase. Transitions due to octahedral tilting in perovskites normally are believed to fit into the standard soft-mode picture of displacive phase transitions. We calculate phonon-dispersion relations and potential-energy landscapes as functions of the unstable phonon modes and argue based on the results that the phase transitions are better described as being of order-disorder type. This means that the cubic phase emerges as a dynamical average when the system hops between local minima on the potential-energy surface. We then perform ab initio molecular dynamics simulations and find explicit evidence of the order-disorder dynamics in the system. Our conclusions are expected to be valid for other perovskite oxides, and we finally suggest how to predict the nature (displacive or order-disorder) of the AFD phase transitions in any perovskite system.

Magnetic phase transitions and ferromagnetic short-range correlations in single-crystal Tb5Si2.2Ge1.8

NASA Astrophysics Data System (ADS)

Zou, M.; Pecharsky, V. K.; Gschneidner, K. A., Jr.; Schlagel, D. L.; Lograsso, T. A.

2008-07-01

Magnetic phase transitions in a Tb5Si2.2Ge1.8 single crystal have been studied as a function of temperature and magnetic field. Magnetic-field dependencies of the critical temperatures are highly anisotropic for both the main magnetic ordering process occurring around 120 K and a spin reorientation transition at ˜70K . Magnetic-field-induced phase transitions occur with the magnetic field applied isothermally along the a and b axes (but not along the c axis) between 1.8 and 70 K in fields below 70 kOe. Strong anisotropic thermal irreversibility is observed in the Griffiths phase regime between 120 and 200 K with applied fields ranging from 10 to 1000 Oe. Our data (1) show that the magnetic and structural phase transitions around 120 K are narrowly decoupled; (2) uncover the anisotropy of ferromagnetic short-range order in the Griffiths phase; and (3) reveal some unusual magnetic domain effects in the long-range ordered state of the Tb5Si2.2Ge1.8 compound. The temperature-magnetic field phase diagrams with field applied along the three major crystallographic directions have been constructed.

The structural origin of the hard-sphere glass transition in granular packing

DOE PAGES

Xia, Chengjie; Li, Jindong; Cao, Yixin; ...

2015-09-28

Glass transition is accompanied by a rapid growth of the structural relaxation time and a concomitant decrease of configurational entropy. It remains unclear whether the transition has a thermodynamic origin, and whether the dynamic arrest is associated with the growth of a certain static order. Using granular packing as a model hard-sphere glass, we show the glass transition as a thermodynamic phase transition with a ‘hidden’ polytetrahedral order. This polytetrahedral order is spatially correlated with the slow dynamics. It is geometrically frustrated and has a peculiar fractal dimension. Additionally, as the packing fraction increases, its growth follows an entropy-driven nucleationmore » process, similar to that of the random first-order transition theory. In conclusion, our study essentially identifies a long-sought-after structural glass order in hard-sphere glasses.« less

Evolution of competing magnetic order in the J eff=1/2 insulating state of Sr 2Ir 1-xRu xO 4

DOE PAGES

Calder, Stuart A.; Kim, Jong-Woo; Cao, Guixin; ...

2015-10-27

We investigate the magnetic properties of the series Sr 2Ir 1-xRu xO 4 with neutron, resonant x-ray and magnetization measurements. The results indicate an evolution and coexistence of magnetic structures via a spin flop transition from ab-plane to c-axis collinear order as the 5d Ir4 + ions are replaced with an increasing concentration of 4d Ru4 + ions. The magnetic structures within the ordered regime of the phase diagram (x<0.3) are reported. Despite the changes in magnetic structure no alteration of the J eff=1/2 ground state is observed. This behavior of Sr 2Ir 1-xRu xO 4 is consistent with electronicmore » phase separation and diverges from a standard scenario of hole doping. The role of lattice alterations with doping on the magnetic and insulating behavior is considered. Our results presented here provide insight into the magnetic insulating states in strong spin-orbit coupled materials and the role perturbations play in altering the behavior.« less

HOTCFGM-1D: A Coupled Higher-Order Theory for Cylindrical Structural Components with Through-Thickness Functionally Graded Microstructures

NASA Technical Reports Server (NTRS)

Pindera, Marek-Jerzy; Aboudi, Jacob

1998-01-01

The objective of this three-year project was to develop and deliver to NASA Lewis one-dimensional and two-dimensional higher-order theories, and related computer codes, for the analysis, optimization and design of cylindrical functionally graded materials/structural components for use in advanced aircraft engines (e.g., combustor linings, rotor disks, heat shields, blisk blades). To satisfy this objective, a quasi one-dimensional version of the higher-order theory, HOTCFGM-1D, and four computer codes based on this theory, for the analysis, design and optimization of cylindrical structural components functionally graded in the radial direction were developed. The theory is applicable to thin multi-phased composite shell/cylinders subjected to macroscopically axisymmetric thermomechanical and inertial loading applied uniformly along the axial direction such that the overall deformation is characterized by a constant average axial strain. The reinforcement phases are uniformly distributed in the axial and circumferential directions, and arbitrarily distributed in the radial direction, thereby allowing functional grading of the internal reinforcement in this direction.

Nonequilibrium phase transition in a self-activated biological network.

PubMed

Berry, Hugues

2003-03-01

We present a lattice model for a two-dimensional network of self-activated biological structures with a diffusive activating agent. The model retains basic and simple properties shared by biological systems at various observation scales, so that the structures can consist of individuals, tissues, cells, or enzymes. Upon activation, a structure emits a new mobile activator and remains in a transient refractory state before it can be activated again. Varying the activation probability, the system undergoes a nonequilibrium second-order phase transition from an active state, where activators are present, to an absorbing, activator-free state, where each structure remains in the deactivated state. We study the phase transition using Monte Carlo simulations and evaluate the critical exponents. As they do not seem to correspond to known values, the results suggest the possibility of a separate universality class.

Polarizability of acetanilide and RDX in the crystal: effect of molecular geometry

NASA Astrophysics Data System (ADS)

Tsiaousis, D.; Munn, R. W.; Smith, P. J.; Popelier, P. L. A.

2004-10-01

Density-functional theory with the B3LYP functional at the 6-311++G** level is used to calculate the dipole moment and the static polarizability for acetanilide and 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) in their in-crystal structures. For acetanilide the dipole moment is 2{1}/{2}% larger than for the gas-phase structure and for RDX (where there is a gross geometry change) it is 15% larger. The polarizability for the in-crystal structure is smaller than for the gas-phase structure by 3% for both species, whereas the in-crystal effective optical polarizability is larger than the gas-phase static polarizability for both crystals. Hence, effects in addition to the molecular geometry change in the crystal must be considered in order to interpret the effective polarizability completely.

Air Vehicle Integration and Technology Research (AVIATR). Delivery Order 0023: Predictive Capability for Hypersonic Structural Response and Life Prediction: Phase 2 - Detailed Design of Hypersonic Cruise Vehicle Hot-Structure

DTIC Science & Technology

2012-05-01

30 Figure 5.0.1 Phase II Analysis Process ...panel study the panel selection process followed a review of the outer skin environment investigated during the HTV-3X program which was suitable as...Subsequently, Panel 1B was down-selected from the screening process as it was observed to be subjected to stronger thermal field contributions due to fuel

On-chip tunable dispersion in a ring laser gyroscope for enhanced rotation sensing

NASA Astrophysics Data System (ADS)

Zhang, Hao; Liu, Jiaming; Lin, Jian; Li, Wenxiu; Xue, Xia; Huang, Anping; Xiao, Zhisong

2016-05-01

A gyroscope structure with tailored local dispersion profile to enhance sensitivity is proposed, which uses lithium niobate (LiNbO3) thin film as the on-chip material of gyroscope's resonator. A Mach-Zehnder interferometer (MZI) structure as a coupler, which induces a different reference phase shift in each arm, is inserted into the position between ring resonator and output bus waveguide. Through modulating reference phase shift in MZI, theoretical rotation sensitivity enhancement as large as one order of magnitude is presented.

Analytical electron microscope study of the omega phase transformation in a zirconium-niobium alloy

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

Zaluzec, N. J.

1979-01-01

The study of the as-quenched omega phase morphology shows that the domain size of Zr-15% Nb is on the order of 30 A. No alignment of omega domains along <222>..beta.. directions was observed and samples having undergone thermal cycling in thin foil form, did not develop a long-period structure of alternating ..beta.. and ..omega.. phases below the omega transformation temperature. (FS)

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.

Ethical considerations for a better collaboration between architects and structural engineers: design of buildings with reinforced concrete frame systems in earthquake zones.

PubMed

Hurol, Yonca

2014-06-01

Architects design building structures, although structural design is the profession of structural engineers. Thus, it is better for architects and structural engineers to collaborate starting from the initial phases of the architectural design. However, this is not very common because of the contradictory design processes and value systems held within the two professions. This article provides a platform upon which architects and structural engineers can resolve the value conflicts between them by analysing phases of the structural design of reinforced concrete frame systems in architecture, the criteria of the structural design for each phase and determining the conflicting values for each criterion. The results shown in the article demonstrate that the architectural design of structures is a complex process, which is based on contradictory values and value systems. Finally, the article suggests to architects and structural engineers to use Value Sensitive Design and to choose an appropriate team leader in order to resolve the unethical conflict between them and to avoid any unreasonable decision making.

Directed ordering of phase separated domains and dewetting of thin polymer blend films on a topographically patterned substrate.

PubMed

Bhandaru, Nandini; Karim, Alamgir; Mukherjee, Rabibrata

2017-07-21

Substrate pattern guided self-organization of ultrathin and confined polymeric films on a topographically patterned substrate is a useful approach for obtaining ordered meso and nano structures over large areas, particularly if the ordering is achieved during film preparation itself, eliminating any post-processing such as thermal or solvent vapor annealing. By casting a dilute solution of two immiscible polymers, polystyrene (PS) and polymethylmethacrylate (PMMA), from a common solvent (toluene) on a topographically patterned substrate with a grating geometry, we show the formation of self-organized meso patterns with various degrees of ordering. The morphology depends on both the concentration of the dispensed solution (C n ) and the blend composition (R B ). Depending on the extent of dewetting during spin coating, the final morphologies can be classified into three distinct categories. At a very low C n the solution dewets fully, resulting in isolated polymer droplets aligned along substrate grooves (Type 1). Type 2 structures comprising isolated threads with aligned phase separated domains along each substrate groove are observed at intermediate C n . A continuous film (Type 3) is obtained above a critical concentration (C n *) that depends on R B . While the extent of ordering of the domains gradually diminishes with an increase in film thickness for Type 3 patterns, the size of the domains remains much smaller than that on a flat substrate, resulting in significant downsizing of the features due to the lateral confinement imposed on the phase separation process by the topographic patterns. Finally, we show that some of these structures exhibit excellent broadband anti-reflection (AR) properties.

General and simple approach for control cage and cylindrical mesopores, and thermal/hydrothermal stable frameworks.

PubMed

El-Safty, Sherif A; Mizukami, Fujio; Hanaoka, Takaaki

2005-05-19

Highly ordered cage and cylindrical mesoporeous silica monoliths (HOM) with 2- and 3-dimensional (2D and 3D, respectively) structures, mesopore/micropore volumes, and thick-walled frameworks were successfully fabricated by instant direct templating of lyotropic phases of copolymer (EO(m)-PO(n)-EO(m)) surfactants. Large cage-like pores with uniform constriction sizes up to 10 nm and open cylindrical channel-like mesopores can be easily achieved by this simple and efficient synthesis design. Our results show that the cage-like pores could be fabricated at relatively lower copolymer concentrations used in the lyotropic phase domains at copolymer/TMOS ratios of 35 wt %. These ordered cage pore architectures underwent transition to open-cylindrical pores by increasing the copolymer concentration. High EO/PO block copolymers, in general, were crucially affected on the increase of the interior cavity sizes and on the stability of the cage mesopore characters. However, for F108 (EO(141)PO(44)EO(141)) systems, the fabrication of ordered and stable cage pore monoliths was achieved with significantly higher copolymer concentrations up to 90 wt %. Interestingly, the effective copolymer molecular nature was also observed in the ability to design various ordered mesophase geometries in large domain sizes. Our findings here show evidence that the synthetic strategy provides realistic control over a wide range of mesostructured phase geometries and their extended long-range ordering in the final replicas of the silica monolith frameworks. In addition, the HOM silica monoliths exhibited considerable structural stability against higher thermal temperature (up to 1000 degrees C) and longer hydrothermal treatment times under boiling water and steam. The remarkable structural findings of 3D frameworks, transparent monoliths, and micropores combined with large cage- and cylindrical-like mesopores are expected to find promising uses in materials chemistry.

Interplay between magnetic order at Mn and Tm sites alongside the structural distortion in multiferroic films of o -TmMn O3

NASA Astrophysics Data System (ADS)

Windsor, Y. W.; Ramakrishnan, M.; Rettig, L.; Alberca, A.; Bothschafter, E. M.; Staub, U.; Shimamoto, K.; Hu, Y.; Lippert, T.; Schneider, C. W.

2015-06-01

We employ resonant soft x-ray diffraction to individually study the magnetic ordering of the Mn and the Tm sublattices in single-crystalline films of orthorhombic (o -) TmMn O3 . The same magnetic ordering wave vector of (0 q 0 ) with q ≈0.46 is found for both ionic species, suggesting that the familiar antiferromagnetic order of the Mn ions induces a magnetic order on the Tm unpaired 4 f electrons. Indeed, intensity variations of magnetic reflections with temperature corroborate this scenario. Calculated magnetic fields at the Tm sites are used as a model magnetic structure for the Tm, which correctly predicts intensity variations at the Tm resonance upon azimuthal rotation of the sample. The model allows ruling out a b c -cycloid modulation of the Mn ions as the cause for the incommensurate ordering, as found in TbMn O3 . The structural distortion, which occurs in the ferroelectric phase below TC, was followed through nonresonant diffraction of structural reflections forbidden by the high-temperature crystal symmetry. The (0 q 0 ) magnetic reflection appears at the Mn resonance well above TC, indicating that this reflection is sensitive also to the intermediate sinusoidal magnetic phase. The model presented suggests that the Tm 4 f electrons are polarized well above the ferroelectric transition and are possibly not affected by the transition at TC. The successful description of the induced order observed at the Tm resonance is a promising example for future element-selective studies in which "spectator" ions may allow access to previously unobtainable information about other constituent ions.

In Situ Probing and Synthetic Control of Cationic Ordering in Ni-Rich Layered Oxide Cathodes

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

Zhao, Jianqing; Zhang, Wei; Huq, Ashfia

Ni-rich layered oxides (LiNi1-xMxO2; M = Co, Mn, ...) are appealing alternatives to conventional LiCoO2 as cathodes in Li-ion batteries for automobile and other large-scale applications due to their high theoretical capacity and low cost. However, preparing stoichiometric LiNi1-xMxO2 with ordered layer structure and high reversible capacity, has proven difficult due to cation mixing in octahedral sites. Herein, in situ studies of synthesis reactions and the associated structural ordering in preparing LiNiO2 and the Co-substituted variant, LiNi0.8Co0.2O2, are made, to gain insights into synthetic control of the structure and electrochemical properties of Ni-rich layered oxides. Results from this study indicatemore » a direct transformation of the intermediate from the rock salt structure into hexagonal phase, and during the process, Co substitution facilities the nucleation of a Co-rich layered phase at low temperatures and subsequent growth and stabilization of solid solution Li(Ni, Co)O-2 upon further heat treatment. Optimal conditions are identified from the in situ studies and utilized to obtain stoichiometric LiNi0.8Co0.2O2 that exhibits high capacity (up to 200 mA h g(-1) ) with excellent retention. The findings shed light on designing high performance Ni-rich layered oxide cathodes through synthetic control of the structural ordering in the materials.« less

Proceedings from the Conference on Critical Issues in the Development of High Temperature Structural Materials Held in Kona, Hawaii on March 7-14, 1993,

DTIC Science & Technology

1993-01-14

composite has not been established and may restrict the use temperature; and/or lifetime. Precipitation of second phase particles in a master alloy (XD...intermetallic alloys with both ordered and disordered precipitate phases including precipitates based upon carbide or nitride phases which involve an...to identify likely pathways or to eliminate others i.e., define a transformation hierarchy. The crystallographic symmetries of the precipitate phase

Accelerated Exploration of Multi-principal Element Alloys for Structural Applications (Postprint)

DTIC Science & Technology

2015-04-27

SS phases (BCC, HCP and FCC), three silicide phases (M5Si3, M5Si4 and M3Si3), an ordered B2 phase, and two Laves phases (C14 and C15). In total, 453...alloys containing silicide phases (M5Si3, M5Si4, and M3Si2) is probably due to very negative, often below 50 kJ/mol [51 53] enthalpies of formation of...The majority of equiatomic alloys containing two or more phases are (SSþ IM) alloys.5. BCC, HCP and FCC SS phases, three silicide phases (M5Si3, M5Si4

Discovering the Role of Grain Boundary Complexions in Materials

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

Harmer, Martin P.

Grain boundaries are inherently an area of disorder in polycrystalline materials which define the transport and various other material properties. The relationship between the interfacial chemistry, structure and the material properties is not well understood. Among the various taxonomies for grain boundaries, Grain Boundary Complexion is a relatively new conceptual scheme that relates the structure and kinetic properties of grain boundaries. In this classification scheme, grain boundaries are considered to be distinct three dimensional (the thickness being considerably smaller as compared to the other two dimensions but nonetheless discernible) equilibrium thermodynamic phases abutted between two crystalline phases. The stability andmore » structure of these interfacial phases are dictated by various thermodynamic variables such as temperature, stress (pressure), interfacial chemistry (chemical potential) and most importantly by the energies of the adjoining crystal surfaces. These phases are only stable within the constraint of the adjoining grains. Although these interfacial phases are not stable in bulk form, they can transform from one complexion to another as a function of various thermodynamic variables analogous to the behavior of bulk phases. Examples of different complexions have been reported in various publications. However, a systematic investigation exploring the existence of grain boundary complexions in material systems other than alumina remains to be done. Although the role of interfacial chemistry on grain boundary complexions in alumina has been addressed, a clear understanding of the underlying thermodynamics governing complexion formation is lacking. Finally, the effects of grain boundary complexions in bulk material properties are widely unknown. Factors above urge a thorough exploration of grain boundary complexions in a range of different materials systems The purpose of the current program is to verify the existence of grain boundary complexion in a range of materials systems, and to characterize their structures, range of stability and selected physical properties. First, an Au-based bilayer interfacial phase was discovered at a bicrystal boundary in the Si-Au system. This bilayer transitioned abruptly to an intrinsic (“clean”) grain boundary phase, suggesting first-order phase behavior. This study represents the discovery of grain boundary complexions in a completely new system, i.e., a semiconductor-metal system, giving further support to the expectation that grain boundary complexions are a general phenomenon not limited to any particular class of materials. The TiO 2-CuO system exhibited four grain boundary interfacial phases: a monolayer, disordered bilayer, disordered trilayer, and non-wetting nanoscale amorphous drop (which likely resulted from dewetting of a nanoscale IGF). SiO 2 contamination was discovered in the TiO 2-CuO samples, and we hypothesize that this impurity may have caused an “order-disorder” transition to occur. In other words, we expect that pure TiO 2-CuO may have a higher tendency to exhibit ordered bilayer and trilayer complexions, which may also exhibit a well-defined order-disorder transition temperature. In this effort we have also identified unique complexion transitions in yttria and strontium titanate.« less

Probing metamaterials with structured light

DOE PAGES

Xu, Yun; Sun, Jingbo; Walasik, Wiktor; ...

2016-11-03

Photonic metamaterials and metasurfaces are nanostructured optical materials engineered to enable properties that have not been found in nature. Optical characterization of these structures is a challenging task. We report a reliable technique that is particularly useful for characterization of phase properties introduced by small and spatially inhomogeneous samples of metamaterials and metasurfaces. The proposed structured light, or vortex based interferometric method is used to directly visualize phase changes introduced by subwavelength-thick nanostructures. In order to demonstrate the efficiency of the proposed technique, we designed and fabricated several metasurface samples consisting of metal nano-antennas introducing different phase shifts and experimentallymore » measured phase shifts of the transmitted light. The experimental results are in good agreement with numerical simulations and with the designed properties of the antenna arrays. Finally, due to the presence of the singularity in the vortex beam, one of the potential applications of the proposed approach based on structured light is step-by-step probing of small fractions of the micro-scale samples or images.« less

Segmentation of knee MRI using structure enhanced local phase filtering

NASA Astrophysics Data System (ADS)

Lim, Mikhiel; Hacihaliloglu, Ilker

2016-03-01

The segmentation of bone surfaces from magnetic resonance imaging (MRI) data has applications in the quanti- tative measurement of knee osteoarthritis, surgery planning for patient specific total knee arthroplasty and its subsequent fabrication of artificial implants. However, due to the problems associated with MRI imaging such as low contrast between bone and surrounding tissues, noise, bias fields, and the partial volume effect, segmentation of bone surfaces continues to be a challenging operation. In this paper, a new framework is presented for the enhancement of knee MRI scans prior to segmentation in order to obtain high contrast bone images. During the first stage, a new contrast enhanced relative total variation (RTV) regularization method is used in order to remove textural noise from the bone structures and surrounding soft tissue interface. This salient bone edge information is further enhanced using a sparse gradient counting method based on L0 gradient minimization, which globally controls how many non-zero gradients are resulted in order to approximate prominent bone structures in a structure-sparsity-management manner. The last stage of the framework involves incorporation of local phase bone boundary information in order to provide an intensity invariant enhancement of contrast between the bone and surrounding soft tissue. The enhanced images are segmented using a fast random walker algorithm. Validation against expert segmentation was performed on 10 clinical knee MRI images, and achieved a mean dice similarity coefficient (DSC) of 0.975.

Exploiting Photo-induced Reactions in Polymer Blends to Create Hierarchically Ordered, Defect-free Materials

ScienceCinema

Balazs, Anna [University of Pittsburgh, Pittsburgh, Pennsylvania, United States

2017-12-09

Computer simulations reveal how photo-induced chemical reactions can be exploited to create long-range order in binary and ternary polymeric materials. The process is initiated by shining a spatially uniform light over a photosensitive AB binary blend, which undergoes both a reversible chemical reaction and phase separation. We then introduce a well-collimated, higher-intensity light source. Rastering this secondary light over the sample locally increases the reaction rate and causes formation of defect-free, spatially periodic structures. These binary structures resemble either the lamellar or hexagonal phases of microphase-separated di-block copolymers. We measure the regularity of the ordered structures as a function of the relative reaction rates for different values of the rastering speed and determine the optimal conditions for creating defect-free structures in the binary systems. We then add a non-reactive homo-polymer C, which is immiscible with both A and B. We show that this component migrates to regions that are illuminated by the secondary, higher-intensity light, allowing us to effectively write a pattern of C onto the AB film. Rastering over the ternary blend with this collimated light now leads to hierarchically ordered patterns of A, B, and C. The findings point to a facile, non-intrusive process for manufacturing high-quality polymeric devices in a low-cost, efficient manner.

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

Shephard, Jacob J.; Vickers, Martin; Salzmann, Christoph G., E-mail: c.salzmann@ucl.ac.uk

Low-density amorphous (LDA) ice is involved in critical cosmological processes and has gained prominence as one of the at least two distinct amorphous forms of ice. Despite these accolades, we still have an incomplete understanding of the structural diversity that is encompassed within the LDA state and the dynamic processes that take place upon heating LDA. Heating the high-pressure ice VIII phase at ambient pressure is a remarkable example of temperature-induced amorphisation yielding LDA. We investigate this process in detail using X-ray diffraction and Raman spectroscopy and show that the LDA obtained from ice VIII is structurally different from themore » more “traditional” states of LDA which are approached upon thermal annealing. This new structural relaxation pathway involves an increase of structural order on the intermediate range length scale. In contrast with other LDA materials the local structure is more ordered initially and becomes slightly more disordered upon annealing. We also show that the cascade of phase transitions upon heating ice VIII at ambient pressure includes the formation of ice IX which may be connected with the structural peculiarities of LDA from ice VIII. Overall, this study shows that LDA is a structurally more diverse material than previously appreciated.« less

Modeling the thickness dependence of the magnetic phase transition temperature in thin FeRh films

NASA Astrophysics Data System (ADS)

Ostler, Thomas Andrew; Barton, Craig; Thomson, Thomas; Hrkac, Gino

2017-02-01

FeRh and its first-order phase transition can open new routes for magnetic hybrid materials and devices under the assumption that it can be exploited in ultra-thin-film structures. Motivated by experimental measurements showing an unexpected increase in the phase transition temperature with decreasing thickness of FeRh on top of MgO, we develop a computational model to investigate strain effects of FeRh in such magnetic structures. Our theoretical results show that the presence of the MgO interface results in a strain that changes the magnetic configuration which drives the anomalous behavior.

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.

Crystal structure and phase transitions of sodium potassium niobate perovskites

NASA Astrophysics Data System (ADS)

Tellier, J.; Malic, B.; Dkhil, B.; Jenko, D.; Cilensek, J.; Kosec, M.

2009-02-01

This paper presents the crystal structure and the phase transitions of K xNa 1- xNbO 3 (0.4 ≤ x ≤ 0.6). X-ray diffraction measurements were used to follow the change of the unit-cell parameters and the symmetry in the temperature range 100-800 K. At room temperature all the compositions exhibited a monoclinic metric of the unit cell with a small monoclinic distortion (90.32° ≤ β ≤ 90.34°). No major change of symmetry was evidenced in the investigated compositional range, which should be characteristic of the morphotropic phase-boundary region. With increasing temperature, the samples underwent first-order monoclinic-tetragonal and tetragonal-cubic transitions. Only the potassium-rich phases were rhombohedral at 100 K.

Partially Disordered Phase in Frustrated Triangular Lattice Antiferromagnet CuFeO 2

NASA Astrophysics Data System (ADS)

Mitsuda, Setsuo; Kasahara, Noriaki; Uno, Takahiro; Mase, Motoshi

1998-12-01

We reinvestigated successive magnetic phase transitions (T N1˜14.0 K, T N2˜10.5 K) in a frustrated triangular lattice antiferromagnet (TLA) CuFeO2 by neutron diffraction measurements using single crystals. The magnetic structure of the intermediate-temperature phase between T N1 and T N2 is found to be a quasi-long range ordered sinusoidally amplitude-modulated structure with a temperature dependent propagation wave vector (q q 0). These features of successive phase transitions are well explained by reinvestigated Monte-Carlo simulation of a 2D Ising TLA with competing exchange interactions up to 3rd neighbors, in spite of the Heisenberg spin character of orbital singlet Fe3+ magnetic ions.

Amelogenin Affects Brushite Crystal Morphology and Promotes Its Phase Transformation to Monetite

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

Ren, Dongni; Ruan, Qichao; Tao, Jinhui

2016-09-07

Amelogenin protein is involved in organized apatite crystallization during enamel formation. Brushite (CaHPO4·2H2O), which is one of the precursors for hydroxyapatite in in vitro mineralization, has been used for fabrication of biomaterials for hard tissue repair. In order to explore its potential application in biomimetic material synthesis, we studied the influence of amelogenin on brushite morphology and phase transformation to monetite. Our results show that amelogenin can adsorb onto surface of brushite, leading to the formation of layered structures on the (010) face. Amelogenin promoted the phase transformation of brushite into monetite (CaHPO4) in the dry state, presumably by interactingmore » with crystalline water layers in brushite unit cell. Changes to the crystal morphology by amelogenin continued even after the phase transformation to monetite forming an organized nanotextured structure of nano-sticks resembling the bundle structure in enamel.« less

Transformation Paths from Cubic to Low-Symmetry Structures in Heusler Ni2MnGa Compound.

PubMed

Zelený, Martin; Straka, Ladislav; Sozinov, Alexei; Heczko, Oleg

2018-05-08

In order to explain the formation of low-temperature phases in stoichiometric Ni 2 MnGa magnetic shape memory alloy, we investigate the phase transformation paths from cubic austenite with Heusler structure to low-symmetry martensitic structures. We used ab initio calculations combined with the generalized solid state nudged elastic band method to determine the minimum energy path and corresponding changes in crystal lattice. The four-, five-, and seven-layered modulated phases of martensite (4O, 10M, and 14M) are built as the relaxed nanotwinned non-modulated (NM) phase. Despite having a total energy larger than the other martensitic phases, the 10M phase will spontaneously form at 0 K, because there is no energy barrier on the path and the energy decreases with a large negative slope. Moreover, a similar negative slope in the beginning of path is found also for the transformation to the 6M premartensite, which appears as a local minimum on the path leading further to 10M martensite. Transformation paths to other structures exhibit more or less significant barriers in the beginning hindering such a transformation from austenite. These findings correspond to experiment and demonstrates that the kinetics of the transformation is decisive for the selection of the particular low-symmetry structure.

Non-Congruence of Thermally Induced Structural and Electronic Transitions in VO2

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

Nag, Joyeeta; HaglundJr., Richard F; Payzant, E Andrew

2012-01-01

The multifunctional properties of vanadium dioxide (VO2) arise from coupled first-order phase transitions: an insulator-to-metal transition (IMT) and a structural phase transition (SPT) from monoclinic to tetragonal. The characteristic signatures of the IMT and SPT are the hysteresis loops that track the phase transition from nucleation to stabilization of a new phase and back. A long-standing question about the mechanism of the VO2 phase transition is whether and how the almost-simultaneous electronic and structural transitions are related. Here we report independent measurements of the IMT and SPT hystereses in epitaxial VO2 films with differing morphologies. We show that, in bothmore » cases, the hystereses are not congruent, that the structural change requires more energy to reach completion. This result is independent of nanoscale morphology, so that the non- congruence is an intrinsic property of the VO2 phase transition. Our conclusion is supported by effective-medium calculations of the dielectric function incorporating the measured volume fractions of the monoclinic and tetragonal states. The results are consistent with the existence of an monoclinic correlated metallic state in which the electron- electron correlations characteristic of the monoclinic state begin to disappear before the transition to the tetragonal structural state.« less

Ordered water structure at hydrophobic graphite interfaces observed by 4D, ultrafast electron crystallography

PubMed Central

Yang, Ding-Shyue; Zewail, Ahmed H.

2009-01-01

Interfacial water has unique properties in various functions. Here, using 4-dimensional (4D), ultrafast electron crystallography with atomic-scale spatial and temporal resolution, we report study of structure and dynamics of interfacial water assembly on a hydrophobic surface. Structurally, vertically stacked bilayers on highly oriented pyrolytic graphite surface were determined to be ordered, contrary to the expectation that the strong hydrogen bonding of water on hydrophobic surfaces would dominate with suppressed interfacial order. Because of its terrace morphology, graphite plays the role of a template. The dynamics is also surprising. After the excitation of graphite by an ultrafast infrared pulse, the interfacial ice structure undergoes nonequilibrium “phase transformation” identified in the hydrogen-bond network through the observation of structural isosbestic point. We provide the time scales involved, the nature of ice-graphite structural dynamics, and relevance to properties related to confined water. PMID:19246378

Multiple reentrant phase transitions and triple points in Lovelock thermodynamics

NASA Astrophysics Data System (ADS)

Frassino, Antonia M.; Kubizňák, David; Mann, Robert B.; Simovic, Fil

2014-09-01

We investigate the effects of higher curvature corrections from Lovelock gravity on the phase structure of asymptotically AdS black holes, treating the cosmological constant as a thermodynamic pressure. We examine how various thermodynamic phenomena, such as Van der Waals behaviour, reentrant phase transitions (RPT), and tricritical points are manifest for U(1) charged black holes in Gauss-Bonnet and 3rd-order Lovelock gravities. We furthermore observe a new phenomenon of `multiple RPT' behaviour, in which for fixed pressure the small/large/small/large black hole phase transition occurs as the temperature of the system increases. We also find that when the higher-order Lovelock couplings are related in a particular way, a peculiar isolated critical point emerges for hyperbolic black holes and is characterized by non-standard critical exponents.

Molecular recognition in chiral smectic liquid crystals: the effect of core-core interactions and chirality transfer on polar order.

PubMed

Lemieux, Robert P

2007-12-01

This critical review focuses on the induction of polar order in smectic liquid crystal phases by dopants with axially chiral cores, and should be of interest to all practitioners of supramolecular chemistry. The variations in polarization power of these dopants with the core structure of the liquid crystal hosts is a manifestation of molecular recognition that reflects the nanosegregation of aromatic cores from paraffinic side-chains in smectic phases, and the collective effect of core-core interactions that enable the propagation of chiral perturbations.

Unraveling Structure-Property Relationships in Polymer Blends for Intelligent Materials Design

NASA Astrophysics Data System (ADS)

Irwin, Matthew Tyler

Block polymers provide an accessible route to structured, composite materials by combining two or more components with disparate mechanical, chemical, and electrical properties into a single bulk material with nanoscale domains. However, the characteristic lengthscale of these systems is limited, and the choice of components is restricted to those that are able to undergo microstructural ordering at accessible temperatures. This thesis details routes to overcoming these limitations through the addition of a lithium salt, a blend of homopolymers, or both. Chapter 2 describes a study wherein complex sphere phases such as the Frank-Kasper sigma phase can be observed in otherwise disordered asymmetric block polymers through the addition of a lithium salt. Chapter 3 discusses the development and characterization of a ternary polymer blend of an AB diblock copolymer and A and B homopolymers doped with a lithium salt. Detailed characterization showed that doping blends that are otherwise disordered with lithium salt induced microstructural ordering and largely recovers the phase behavior of traditional ternary polymer blends. A systematic study of the ionic conductivity of the blends at a fixed salt concentration demonstrates that, at a given composition, disordered, yet highly structured blends consistently exhibit better conductivity than polycrystalline morphologies with long range order. Chapter 4 extends the methodology of Chapter 3 and details a systematic study of the effects of cross-linker concentration on the performance of polymer electrolyte membranes produced via polymerization-induced microphase separation that exhibit a highly structured, globally disordered microstructure. Finally, Chapter 5 details efforts to develop a water filtration membrane using a polyethylene template derived from a polymeric bicontinuous microemulsion. Throughout all of this work, the goal is to better understand structure-property relationships at the molecular level in order to ultimately inform design criteria for materials where simultaneous control over morphology and mechanical, chemical, or electrical properties is important.

Theory of Multifarious Quantum Phases and Large Anomalous Hall Effect in Pyrochlore Iridate Thin Films

PubMed Central

Hwang, Kyusung; Kim, Yong Baek

2016-01-01

We theoretically investigate emergent quantum phases in the thin film geometries of the pyrochore iridates, where a number of exotic quantum ground states are proposed to occur in bulk materials as a result of the interplay between electron correlation and strong spin-orbit coupling. The fate of these bulk phases as well as novel quantum states that may arise only in the thin film platforms, are studied via a theoretical model that allows layer-dependent magnetic structures. It is found that the magnetic order develop in inhomogeneous fashions in the thin film geometries. This leads to a variety of magnetic metal phases with modulated magnetic ordering patterns across different layers. Both the bulk and boundary electronic states in these phases conspire to promote unusual electronic properties. In particular, such phases are akin to the Weyl semimetal phase in the bulk system and they would exhibit an unusually large anomalous Hall effect. PMID:27418293

FAST TRACK COMMUNICATION: Magnetic exchange hardening in polycrystalline GdN thin films

NASA Astrophysics Data System (ADS)

Senapati, K.; Fix, T.; Vickers, M. E.; Blamire, M. G.; Barber, Z. H.

2010-08-01

We report the observation of intrinsic exchange hardening in polycrystalline GdN thin films grown at room temperature by magnetron sputtering. We find, in addition to the ferromagnetic phase, that a fraction of GdN crystallizes in a structural polymorphic form which orders antiferromagnetically. The relative fraction of these two phases was controlled by varying the relative abundance of reactive species in the sputtering plasma by means of the sputtering power and N2 partial pressure. An exchange bias of ~ 30 Oe was observed at 10 K. The exchange coupling between the ferromagnetic and the antiferromagnetic phases resulted in an order of magnitude enhancement in the coercive field in these films.

Negative stiffness and modulated states in active nematics.

PubMed

Srivastava, Pragya; Mishra, Prashant; Marchetti, M Cristina

2016-10-04

We examine the dynamics of an active nematic liquid crystal on a frictional substrate. When frictional damping dominates over viscous dissipation, we eliminate flow in favor of active stresses to obtain a minimal dynamical model for the nematic order parameter, with elastic constants renormalized by activity. The renormalized elastic constants can become negative at large activity, leading to the selection of spatially inhomogeneous patterns via a mechanism analogous to that responsible for modulated phases arising at an equilibrium Lifshitz point. Tuning activity and the degree of nematic order in the passive system, we obtain a linear stability phase diagram that exhibits a nonequilibrium tricritical point where ordered, modulated and disordered phases meet. Numerical solution of the nonlinear equations yields a succession of spatial structures of increasing complexity with increasing activity, including kink walls and active turbulence, as observed in experiments on microtubule bundles confined at an oil-water interface. Our work provides a minimal model for an overdamped active nematic that reproduces all the nonequilibrium structures seen in simulations of the full active nematic hydrodynamics and provides a framework for understanding some of the mechanisms for selection of the nonequilibrium patterns in the language of equilibrium critical phenomena.

Structure and temperature-dependent phase transitions of lead-free Bi 1/2Na 1/2TiO 3-Bi 1/2K 1/2TiO 3-K 0.5Na 0.5NbO 3 piezoceramics

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

Anton, Eva-Maria; Schmitt, Ljubomira Ana; Hinterstein, Manuel

2014-05-28

Structure and phase transitions of (1-y)((1-x)Bi 1/2Na 1/2TiO 3-xBi 1/2K 1/2TiO 3)-yK 0.5Na 0.5NbO 3 (x; y) piezoceramics (0.1 ≤ x ≤ 0.4; 0 ≤ y ≤ 0.05) were investigated by transmission electron microscopy, neutron diffraction, temperature-dependent x-ray diffraction, and Raman spectroscopy. The local crystallographic structure at room temperature (RT) does not change by adding K 0.5Na 0.5NbO 3 to Bi 1/2Na 1/2TiO 3-xBi 1/2K 1/2TiO 3 for x = 0.2 and 0.4. The average crystal structure and microstructure on the other hand develop from mainly long-range polar order with ferroelectric domains to short-range order with polar nanoregions displaying amore » more pronounced relaxor character. The (0.1; 0) and (0.1; 0.02) compositions exhibit monoclinic Cc space group symmetry, which transform into Cc + P4bm at 185 and 130 °C, respectively. This high temperature phase is stable at RT for the morphotropic phase boundary compositions of (0.1; 0.05) and all compositions with x = 0.2. For the compositions of (0.1; 0) and (0.1; 0.02), local structural changes on heating are evidenced by Raman; for all other compositions, changes in the long-range average crystal structure were observed.« less

Flat-on ambipolar triphenylamine/C60 nano-stacks formed from the self-organization of a pyramid-sphere-shaped amphiphile.

PubMed

Liang, Wei-Wei; Huang, Chi-Feng; Wu, Kuan-Yi; Wu, San-Lien; Chang, Shu-Ting; Cheng, Yen-Ju; Wang, Chien-Lung

2016-04-21

A giant amphiphile, which is constructed with an amorphous nano-pyramid (triphenylamine, TPA) and a crystalline nano-sphere (C 60 ), was synthesized. Structural characterization indicates that this pyramid-sphere-shaped amphiphile ( TPA-C 60 ) forms a solvent-induced ordered phase, in which the two constituent units self-assemble into alternating stacks of two-dimensional (2D) TPA and C 60 nano-sheets. Due to the complexity of the molecular structure and the amorphous nature of the nano-pyramid, phase formation was driven by intermolecular C 60 -C 60 interactions and the ordered phase could not be reformed from the TPA-C 60 melt. Oriented crystal arrays of TPA-C 60 , which contain flat-on TPA/C 60 nano-stacks, can be obtained via a PDMS-assisted crystallization (PAC) technique. The flat-on dual-channel supramolecular structure of TPA-C 60 delivered ambipolar and balanced charge-transport characteristics with an average μ e of 2.11 × 10 -4 cm 2 V -1 s -1 and μ h of 3.37 × 10 -4 cm 2 V -1 s -1 . The anisotropic charge-transport ability of the pyramid-sphere-shaped amphiphile was further understood based on the lattice structure and the lattice orientation of TPA-C 60 revealed from electron diffraction analyses.

A theoretical study of the omega-phase transformation in metals

NASA Astrophysics Data System (ADS)

Sanati, Mahdi

I have studied the formation of o-phase from electronic and mesoscopic (domain wall) points of view. To study the formation of domain walls, I have extended the Landau model of Cook for the o-phase transition by including a spatial gradient (Ginzburg) term of the scalar order parameter. In general, the Landau free energy is an asymmetric double-well potential. From the variational derivative of the total free energy I obtained a static equilibrium condition. By solving this equation for different physical parameters and boundary conditions, I obtained different quasi-one-dimensional soliton-like solutions. These solutions correspond to three different types of domain walls between the o-phase and the beta-matrix. These results are used to model the formation of the o-phase in bcc Ti. Canonical band model and first principles calculations confirmed the instability of the bcc-phase of group III and IV transition metals with respect to the o-phase transformation. I showed that the d-electron density is the controlling parameter for this type of the transformation. Also the possibility of formation of the o-phase for rare earth metals is discussed. First-principles full-potential linear muffin-tin orbital method (FPLMTO) calculations are performed for o-type displacement of the atoms to study the formation of the o-phase in TiAl and Ti 3Al2Nb alloys. The results of my calculations showed an instability in ordered B2 TiAl structure with respect to the o-phase when one third of the Al atoms are replaced by Nb atoms. These phenomena are explained, first by symmetry arguments; then a pair potential model is used to illustrate this instability based on interactions between different pair of atoms derived from the electronic structure. In addition, importance of the atomic arrangements on the structural stability of the Ti3Al2 Nb system is discussed.

Amylose Phase Composition As Analyzed By FTIR In A Temperature Ramp: Influence Of Short Range Order On The Thermodynamic Properties

NASA Astrophysics Data System (ADS)

Bernazzani, Paul; Delmas, Genevieve

1998-03-01

Amylose, a major component of starch, is one of the most important biopolymers, being mainly associated with the pharmacological and food industries. Although widely studied, a complete control and understanding of the physical properties of amylose is still lacking. It is well known that structure and phase transition are important aspects of the functionality of biopolymers since they influence physical attributes such as appearance, digestibility, water holding capacity, etc. In the past, we have studied polyethylene phase composition by DSC in a very slow temperature (T) ramp (1K/h) and have demonstrated the presence and importance of short-range order on the polymer and its characteristics. In this study, we evaluated the phase composition of potato amylose and associated the thermodynamic properties with the presence of short-range order. Two methods were correlated, DSC (in a 1K/h T-ramp) and FTIR as a function of temperature, also in a 1K/h T-ramp. The effects of the various phases on thermodynamic properties such as gelation and enzyme or chemical resistance are discussed.

Two-peak structure in the K-edge RIXS spectra of a spatially frustrated Heisenberg antiferromagnet

NASA Astrophysics Data System (ADS)

Datta, Trinanjan; Luo, Cheng; Yao, Dao-Xin

2014-03-01

Quantum fluctuations due to spatial anisotropy and strong magnetic frustration lead to the formation of a two-peak structure in the K-edge bimagnon RIXS intensity spectra of a Jx-Jy-J2 Heisenberg model on a square lattice. We compute the RIXS intensity, including up to first order 1/S spin wave expansion correction, using the Bethe-Salpeter equation within the ladder approximation scheme. The two-peak feature occurs in both the antiferromagnetic phase and the collinear antiferromagnetic phase. A knowledge of the peak splitting energy from both magnetically ordered regime can provide experimentalists with an alternative means to measure and study the effects of local microscopic exchange constants. Cottrell Research Corporation, NSFC-11074310, NSFC-11275279, Specialized Research Fund for the Doctoral Program of Higher Education.

Self-assembled structures of Gaussian nematic particles.

PubMed

Nikoubashman, Arash; Likos, Christos N

2010-03-17

We investigate the stable crystalline configurations of a nematic liquid crystal made of soft parallel ellipsoidal particles interacting via a repulsive, anisotropic Gaussian potential. For this purpose, we use genetic algorithms (GA) in order to predict all relevant and possible solid phase candidates into which this fluid can freeze. Subsequently we present and discuss the emerging novel structures and the resulting zero-temperature phase diagram of this system. The latter features a variety of crystalline arrangements, in which the elongated Gaussian particles in general do not align with any one of the high-symmetry crystallographic directions, a compromise arising from the interplay and competition between anisotropic repulsions and crystal ordering. Only at very strong degrees of elongation does a tendency of the Gaussian nematics to align with the longest axis of the elementary unit cell emerge.

Effect of boron on the structural and magnetic properties of Co{sub 2}FeSi{sub 1-x}B{sub x} Heusler alloys

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

Ramudu, M., E-mail: macrams2@gmail.com; Raja, M. Manivel; Kamat, S. V.

2016-05-23

The partial substitution of Si with B on the structural and magnetic properties of Co{sub 2}FeSi{sub 1-x}Bx (x = 0-0.5) alloys was systematically investigated. X-ray and microstructural investigations show the presence of second phase at the grain boundaries which increases with increasing boron content. From thermal analysis studies, it was observed that L2{sub 1}-B2 ordering temperature remain constant whereas the melting point decreases with increase in boron addition and merges with ordering temperature at x = 0.5. The increase in T{sub C} for the alloys x ≥ 0.25 was attributed to the increase in second phase due to boron.

Structure Formation in Solutions of Rigid Polymers Undergoing a Phase Transition

DTIC Science & Technology

1987-04-01

cyclohexene dioxide (ERL-4206) - 10 g. nonenyl succinic anhydride (NSA) - 26 g. dimethyl amino ethanol ( DMAE ) - 0.4 g. After infiltration, short segments...existence of a significant number of defects within the individual microfibril. The presence of defects in the lateral packing of PBT chains is also suggested...of the D- and L- enantiomers yields a nematic phase. The ordered phases exhi- bit complex textures due to defects (disclinations) which depend on

Quantum magnetic phase transition in square-octagon lattice.

PubMed

Bao, An; Tao, Hong-Shuai; Liu, Hai-Di; Zhang, XiaoZhong; Liu, Wu-Ming

2014-11-05

Quantum magnetic phase transition in square-octagon lattice was investigated by cellular dynamical mean field theory combining with continuous time quantum Monte Carlo algorithm. Based on the systematic calculation on the density of states, the double occupancy and the Fermi surface evolution of square-octagon lattice, we presented the phase diagrams of this splendid many particle system. The competition between the temperature and the on-site repulsive interaction in the isotropic square-octagon lattice has shown that both antiferromagnetic and paramagnetic order can be found not only in the metal phase, but also in the insulating phase. Antiferromagnetic metal phase disappeared in the phase diagram that consists of the anisotropic parameter λ and the on-site repulsive interaction U while the other phases still can be detected at T = 0.17. The results found in this work may contribute to understand well the properties of some consuming systems that have square-octagon structure, quasi square-octagon structure, such as ZnO.

Strong and weak second-order topological insulators with hexagonal symmetry and ℤ3 index

NASA Astrophysics Data System (ADS)

Ezawa, Motohiko

2018-06-01

We propose second-order topological insulators (SOTIs) whose lattice structure has a hexagonal symmetry C6. We start with a three-dimensional weak topological insulator constructed on a stacked triangular lattice, which has only side topological surface states. We then introduce an additional mass term which gaps out the side surface states but preserves the hinge states. The resultant system is a three-dimensional SOTI. The bulk topological quantum number is shown to be the Z3 index protected by inversion time-reversal symmetry I T and rotoinversion symmetry I C6 . We obtain three phases: trivial, strong, and weak SOTI phases. We argue the origin of these two types of SOTIs. A hexagonal prism is a typical structure respecting these symmetries, where six topological hinge states emerge at the side. The building block is a hexagon in two dimensions, where topological corner states emerge at the six corners in the SOTI phase. Strong and weak SOTIs are obtained when the interlayer hopping interaction is strong and weak, respectively.

Investigation of partitionless growth of ɛ-Al60Sm11 phase in Al-10 at% Sm liquid

NASA Astrophysics Data System (ADS)

Sun, Yang; Ye, Zhuo; Zhang, Feng; Ding, Ze Jun; Wang, Cai-Zhuang; Kramer, Matthew J.; Ho, Kai-Ming

2018-01-01

Recent experiments on devitrification of Al90Sm10 amorphous alloys revealed an unusual polymorphic transformation to a complex cubic crystal structure called the ɛ-Al60Sm11 phase. Molecular dynamics simulations of the growth of the stoichiometric ɛ-phase seed in contact with an undercooled Al-10 at% Sm liquid are performed to elucidate the microscopic process of transformation. The as-grown crystal and undercooled liquid possess similar local order around Al atoms whereas a rigid network defined by the Sm sub-lattice develops during the growth. Using a template-cluster alignment method, we define an order parameter to characterize the structural evolution in the system. Estimates of the attachment rate is {R}{{a}}=8.70× {10}-4 Å-2 ns-1 and detachment rate is {R}{{d}}=3.83× {10}-4 Å-2 ns-1 at the interface between ɛ-Al60Sm11 and Al-10 at% Sm liquid at 800 K.

Shaping Crystal-Crystal Phase Transitions

NASA Astrophysics Data System (ADS)

Du, Xiyu; van Anders, Greg; Dshemuchadse, Julia; Glotzer, Sharon

Previous computational and experimental studies have shown self-assembled structure depends strongly on building block shape. New synthesis techniques have led to building blocks with reconfigurable shape and it has been demonstrated that building block reconfiguration can induce bulk structural reconfiguration. However, we do not understand systematically how this transition happens as a function of building block shape. Using a recently developed ``digital alchemy'' framework, we study the thermodynamics of shape-driven crystal-crystal transitions. We find examples of shape-driven bulk reconfiguration that are accompanied by first-order phase transitions, and bulk reconfiguration that occurs without any thermodynamic phase transition. Our results suggest that for well-chosen shapes and structures, there exist facile means of bulk reconfiguration, and that shape-driven bulk reconfiguration provides a viable mechanism for developing functional materials.

Crystal structure, equation of state, and elasticity of phase H (MgSiO4H2) at Earth's lower mantle pressures.

PubMed

Tsuchiya, Jun; Mookherjee, Mainak

2015-10-23

Dense hydrous magnesium silicate (DHMS) phases play a crucial role in transporting water in to the Earth's interior. A newly discovered DHMS, phase H (MgSiO4H2), is stable at Earth's lower mantle, i.e., at pressures greater than 30 GPa. Here we report the crystal structure and elasticity of phase H and its evolution upon compression. Using first principles simulations, we have explored the relative energetics of the candidate crystal structures with ordered and disordered configurations of magnesium and silicon atoms in the octahedral sites. At conditions relevant to Earth's lower mantle, it is likely that phase H is able to incorporate a significant amount of aluminum, which may enhance the thermodynamic stability of phase H. The sound wave velocities of phase H are ~2-4% smaller than those of isostructural δ-AlOOH. The shear wave impedance contrast due to the transformation of phase D to a mixture of phase H and stishovite at pressures relevant to the upper part of the lower mantle could partly explain the geophysical observations. The calculated elastic wave velocities and anisotropies indicate that phase H can be a source of significant seismic anisotropy in the lower mantle.

Reconstructive phase transition in (NH4)3TiF7 accompanied by the ordering of TiF6 octahedra.

PubMed

Molokeev, Maxim; Misjul, S V; Flerov, I N; Laptash, N M

2014-12-01

An unusual phase transition P4/mnc → Pa\\bar 3 has been detected after cooling the (NH4)3TiF7 compound. Some TiF6 octahedra, which are disordered in the room-temperature tetragonal structure, become ordered in the low-temperature cubic phase due to the disappearance of the fourfold axis. Other TiF6 octahedra undergo large rotations resulting in huge displacements of the F atoms by 1.5-1.8 Å that implies a reconstructive phase transition. It was supposed that phases P4/mbm and Pm\\bar 3m could be a high-temperature phase and a parent phase, respectively, in (NH4)3TiF7. Therefore, the sequence of phase transitions can be written as Pm\\bar 3m → P4/mbm → P4/mnc → Pa\\bar 3. The interrelation between (NH4)3TiF7, (NH4)3GeF7 and (NH4)3PbF7 is found, which allows us to suppose phase transitions in relative compounds.

A Mid-DESD Review: Key Findings and Ways Forward

ERIC Educational Resources Information Center

Wals, Arjen E. J.

2009-01-01

This article lists the key outcomes and recommendations of Phase I of the monitoring and evaluation of the DESD. Phase I focused on a review of the structures, provisions and conditions countries and regions have put in place in order to facilitate the development and implementation of ESD. The author also touches upon the constraints and…

Aqueous cholesteric liquid crystals using uncharged rodlike polypeptides. Polypeptide vesicles by conformation-specific assembly. Ordered chiral macroporous hybrid silica-polypeptide composites

NASA Astrophysics Data System (ADS)

Bellomo, Enrico Giuseppe

2005-07-01

Aqueous cholesteric liquid crystals using uncharged rodlike polypeptides . The aqueous, lyotropic liquid-crystalline phase behavior of an alpha helical polypeptide, has been studied using optical microscopy and X-ray scattering. Solutions of optically pure polypeptide were found to form cholesteric liquid crystals at volume fractions that decreased with increasing average chain length. At very high volume fractions, the formation of a hexagonal mesophase was observed. The pitch of the cholesteric phase could be varied by a mixture of enantiomeric samples, where the pitch increased as the mixture approached equimolar. The cholesteric phases could be untwisted, using either magnetic field or shear flow, into nematic phases, which relaxed into cholesterics upon removal of field or shear. We have found that the phase diagram of this polypeptide in aqueous solution parallels that of poly(gamma-benzyl glutamate) in organic solvents, thus providing a useful system for liquid-crystal applications requiring water as solvent. Polypeptide vesicles by conformation-specific assembly. We have found that block copolymers composed of polypeptide segments provide significant advantages in controlling both the function and supramolecular structure of bioinspired self-assemblies. Incorporation of the stable chain conformations found in proteins into block copolymers was found to provide an additional element of control, beyond amphiphilicity and composition that defines self-assembled architecture. The abundance of functionality present in amino acids, and the ease by which they can be incorporated into these materials, also provides a powerful mechanism to impart block copolypeptides with function. This combination of structure and function work synergistically to enable significant advantages in the preparation of therapeutic agents as well as provide insight into design of self-assemblies beginning to approach the complexity of natural structures such as virus capsids. Ordered chiral macroporous hybrid silica-polypeptide composites. The mineralization of organic templates has been investigated as an effective way to control the size and structure of inorganic frameworks. Hybrid structures incorporating polypeptide with silica have been prepared and characterized using X-ray scattering, TGA, SEM and TEM. The results support the interaction between silica and polymer to form ordered chiral macroporous structures that can be easily controlled by polymer molecular weight and volume fraction.

Prospects for Ductility and Toughness Enhancement of Nial by Ductile Phase Reinforcement

NASA Technical Reports Server (NTRS)

Noebe, R. D.; Ritzert, F. J.; Misra, A.; Gibala, R.

1991-01-01

The use of NiAl as a structural material has been hindered by the fact that this ordered intermetallic does not exhibit significant tensile ductility or toughness at room temperature. A critical review of the operative flow and fracture mechanisms in monolithic NiAl has thus established the need for ductile phase toughening in this order system. Progress in ductile phase reinforced intermetallic systems in general and specifically NiAl-based materials has been reviewed. In addition, further clarification of the primary mechanisms involved in the flow and fracture of ductile phase reinforced alloys has evolved from ongoing investigations of several model NiAl-based materials. The mechanical behavior of these model directionally-solidified alloys (Ni-30Al and Ni-30Fe-20Al) are discussed. Finally, the prospects for developing a ductile phase toughened NiAl-based alloy and the shortcomings presently inherent in these systems are analyzed.

Thermodynamic properties and p-T phase diagrams of (NH4)3M3+F6 cryolites (M3+: Ga, Sc)

NASA Astrophysics Data System (ADS)

Gorev, M. V.; Flerov, I. N.; Tressaud, A.

1999-10-01

Calorimetric and high pressure experiments are used to establish thermodynamic features of (NH4)3M3+F6 cryolites with M3+: Ga, Sc as they undergo one and three structural phase transitions, respectively. The heat capacity measurements performed between 80 K and 370 K, using an adiabatic calorimeter, have shown that all phase transitions under study are first order with different closeness to the tricritical point. The total entropy change in the Sc compound connected with the successive transformations is almost equal to the entropy change in the Ga cryolite. The effect of hydrostatic pressure has been studied up to 0.6 GPa, using differential thermographic analysis. The p-T phase diagrams of both cryolites were found to be rather complicated, including triple points. The experimental results are considered as connected with order-disorder phase transitions.