Direct Observations of a Dynamically Driven Phase Transition with in situ X-Ray Diffraction in a Simple Ionic Crystal

DOE PAGES

Kalita, Patricia E.; Specht, Paul Elliot; Root, Seth; ...

2017-12-21

Here, we report real-time observations of a phase transition in the ionic solid CaF 2, a model AB 2 structure in high-pressure physics. Synchrotron x-ray diffraction coupled with dynamic loading to 27.7 GPa, and separately with static compression, follows, in situ, the fluorite to cotunnite structural phase transition, both on nanosecond and on minute time scales. Using Rietveld refinement techniques, we examine the kinetics and hysteresis of the transition. Our results give insight into the kinetic time scale of the fluorite-cotunnite phase transition under shock compression, which is relevant to a number of isomorphic compounds.

Academic Culture and Citizenship in Transitional Societies: Case Studies from China and Hungary

ERIC Educational Resources Information Center

Szelényi, Katalin; Rhoads, Robert A.

2013-01-01

Through organizational case studies conducted at Guangdong University of Foreign Studies in China and Central European University in Hungary, this paper examines academic culture and citizenship in societies transitioning from communist to market-driven social and economic structures. The article presents a new model of citizenship, representing…

Electronic and structural transitions in dense liquid sodium.

PubMed

Raty, Jean-Yves; Schwegler, Eric; Bonev, Stanimir A

2007-09-27

At ambient conditions, the light alkali metals are free-electron-like crystals with a highly symmetric structure. However, they were found recently to exhibit unexpected complexity under pressure. It was predicted from theory--and later confirmed by experiment--that lithium and sodium undergo a sequence of symmetry-breaking transitions, driven by a Peierls mechanism, at high pressures. Measurements of the sodium melting curve have subsequently revealed an unprecedented (and still unexplained) pressure-induced drop in melting temperature from 1,000 K at 30 GPa down to room temperature at 120 GPa. Here we report results from ab initio calculations that explain the unusual melting behaviour in dense sodium. We show that molten sodium undergoes a series of pressure-induced structural and electronic transitions, analogous to those observed in solid sodium but commencing at much lower pressure in the presence of liquid disorder. As pressure is increased, liquid sodium initially evolves by assuming a more compact local structure. However, a transition to a lower-coordinated liquid takes place at a pressure of around 65 GPa, accompanied by a threefold drop in electrical conductivity. This transition is driven by the opening of a pseudogap, at the Fermi level, in the electronic density of states--an effect that has not hitherto been observed in a liquid metal. The lower-coordinated liquid emerges at high temperatures and above the stability region of a close-packed free-electron-like metal. We predict that similar exotic behaviour is possible in other materials as well.

Dynamical and structural transitions in periodically-driven emulsions: Reversibility loss and random hyper-unifom organization

NASA Astrophysics Data System (ADS)

Weijs, Joost H.; Jeanneret, Raphaël; Dreyfus, Rémi; Bartolo, Denis

2015-03-01

We present experiments and numerical simulations of a microfluidic echo process, in which a large number of droplets interact in a periodically driven viscous fluid [Jeanneret & Bartolo, Nature Comm. 5, 3474 (2013)]. Upon increasing the driving amplitude we demonstrate the collective reversibility loss of the droplet dynamics. In addition we show that this genuine dynamical phase transition is associated with a structural one: at the onset of irreversibility the droplet ensemble self-organises into a random hyperuniform state. Numerical simulations evidence that the purely reversible hydrodynamic interactions together with hard-core repulsion account for most of our experimental findings. Hyperuniformity is relevant for the production of large-band-gap materials, but are difficult to construct both numerically and experimentally. The hydrodynamic echo-process may provide a robust, fast, and simple way to produce hyper uniform structures over a wide range of packing fractions.

Parent- and child-driven effects during the transition to adolescence: a longitudinal, genetic analysis of the home environment.

PubMed

Hannigan, Laurie J; McAdams, Tom A; Plomin, Robert; Eley, Thalia C

2017-09-01

Theoretical models of child development typically consider the home environment as a product of bidirectional effects, with parent- and child-driven processes operating interdependently. However, the developmental structure of these processes during the transition from childhood to adolescence has not been well studied. In this study we used longitudinal genetic analyses of data from 6646 UK-representative twin pairs (aged 9-16 years) to investigate stability and change in parenting and household chaos in the context of parent-child bidirectional effects. Stability in the home environment was modest, arising mainly from parent-driven processes and family-wide influences. In contrast, change over time was more influenced by child-driven processes, indicated by significant age-specific genetic influences. Interpretations of these results and their implications for researchers are discussed. © 2016 The Authors. Developmental Science Published by John Wiley & Sons Ltd.

Pressure-induced Td to 1T' structural phase transition in WTe 2

DOE PAGES

Zhou, Yonghui; Chen, Xuliang; Li, Nana; ...

2016-07-01

WTe 2 is provoking immense interest owing to its extraordinary properties, such as large positive magnetoresistance, pressure-driven superconductivity and possible type-II Weyl semimetal state. Here we report results of high-pressure synchrotron X-ray diffraction (XRD), Raman and electrical transport measurements on WTe 2. Both the XRD and Raman results reveal a structural transition upon compression, starting at 6.0 GPa and completing above 15.5 GPa. We have determined that the high-pressure lattice symmetry is monoclinic 1T' with space group of P21/m. This transition is related to a lateral sliding of adjacent Te-W-Te layers and results in a collapse of the unit cellmore » volume by ~20.5%. The structural transition also casts a pressure range with the broadened superconducting transition, where the zero resistance disappears.« less

Ab initio study on structural stability of uranium carbide

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Joshi, K. D.; Gupta, Satish C.

2013-06-01

First principles calculations have been performed using plane wave pseudopotential and full potential linearized augmented plane wave (FP-LAPW) methods to analyze structural, elastic and dynamic stability of UC under hydrostatic compression. Our calculations within pseudopotential method suggest that the rocksalt (B1) structure will transform to body centered orthorhombic (bco) structure at ˜21.5 GPa. The FP-LAPW calculations put this transition at 23 GPa. The transition pressures determined from our calculations though agree reasonably with the experimental value of 27 GPa, the high pressure bco structure suggested by theory differs slightly from the experimentally reported pseudo bco phase. The elastic stability analysis of B1 phase suggests that the B1 to bco transition is driven by the failure of C44 modulus. This finding is further substantiated by the lattice dynamic calculations which demonstrate that the B1 phase becomes dynamically unstable around the transition pressure and the instability is of long wavelength nature.

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

Temperature-driven topological quantum phase transitions in a phase-change material Ge2Sb2Te5.

PubMed

Eremeev, S V; Rusinov, I P; Echenique, P M; Chulkov, E V

2016-12-13

The Ge 2 Sb 2 Te 5 is a phase-change material widely used in optical memory devices and is a leading candidate for next generation non-volatile random access memory devices which are key elements of various electronics and portable systems. Despite the compound is under intense investigation its electronic structure is currently not fully understood. The present work sheds new light on the electronic structure of the Ge 2 Sb 2 Te 5 crystalline phases. We demonstrate by predicting from first-principles calculations that stable crystal structures of Ge 2 Sb 2 Te 5 possess different topological quantum phases: a topological insulator phase is realized in low-temperature structure and Weyl semimetal phase is a characteristic of the high-temperature structure. Since the structural phase transitions are caused by the temperature the switching between different topologically non-trivial phases can be driven by variation of the temperature. The obtained results reveal the rich physics of the Ge 2 Sb 2 Te 5 compound and open previously unexplored possibility for spintronics applications of this material, substantially expanding its application potential.

Initial conditions and modeling for simulations of shock driven turbulent material mixing

DOE PAGES

Grinstein, Fernando F.

2016-11-17

Here, we focus on the simulation of shock-driven material mixing driven by flow instabilities and initial conditions (IC). Beyond complex multi-scale resolution issues of shocks and variable density turbulence, me must address the equally difficult problem of predicting flow transition promoted by energy deposited at the material interfacial layer during the shock interface interactions. Transition involves unsteady large-scale coherent-structure dynamics capturable by a large eddy simulation (LES) strategy, but not by an unsteady Reynolds-Averaged Navier–Stokes (URANS) approach based on developed equilibrium turbulence assumptions and single-point-closure modeling. On the engineering end of computations, such URANS with reduced 1D/2D dimensionality and coarsermore » grids, tend to be preferred for faster turnaround in full-scale configurations.« less

Structural γ-ε phase transition in Fe-Mn alloys from a CPA  +  DMFT approach.

PubMed

Belozerov, A S; Poteryaev, A I; Skornyakov, S L; Anisimov, V I

2015-11-25

We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study the structural transformations. The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. The proposed computational scheme is applied to study the γ-ε structural transition in paramagnetic Fe-Mn alloys for Mn content from 10 to 20 at.%. The electronic correlations are found to play a crucial role in this transition. The calculated transition temperature decreases with increasing Mn content and is in good agreement with experiment. We demonstrate that in contrast to the α-γ transition in pure iron, the γ-ε transition in Fe-Mn alloys is driven by a combination of kinetic and Coulomb energies. The latter is found to be responsible for the decrease of the γ-ε transition temperature with Mn content.

From the granular Leidenfrost state to buoyancy-driven convection.

PubMed

Rivas, Nicolas; Thornton, Anthony R; Luding, Stefan; van der Meer, Devaraj

2015-04-01

Grains inside a vertically vibrated box undergo a transition from a density-inverted and horizontally homogeneous state, referred to as the granular Leidenfrost state, to a buoyancy-driven convective state. We perform a simulational study of the precursors of such a transition and quantify their dynamics as the bed of grains is progressively fluidized. The transition is preceded by transient convective states, which increase their correlation time as the transition point is approached. Increasingly correlated convective flows lead to density fluctuations, as quantified by the structure factor, that also shows critical behavior near the transition point. The amplitude of the modulations in the vertical velocity field are seen to be best described by a quintic supercritical amplitude equation with an additive noise term. The validity of such an amplitude equation, and previously observed collective semiperiodic oscillations of the bed of grains, suggests a new interpretation of the transition analogous to a coupled chain of vertically vibrated damped oscillators. Increasing the size of the container shows metastability of convective states, as well as an overall invariant critical behavior close to the transition.

Neutron and X-ray Scattering Study of Structure and Dynamics of Condensed Matters

NASA Astrophysics Data System (ADS)

Fujii, Yasuhiko

In this article, I have reviewed a series of research on a various phase transitions such as (1) structural phase transitions of perovskite compounds driven by soft phonons, (2) pressure-induced molecular dissociation and metallization observed in solid halogens, and (3) the “Devil's Flower” type phase diagram observed in two compounds with frustrating interactions. Also commented is on the so-called “Small Science at Large Facility” typically symbolized by neutron and synchrotron radiation experiments like the present research.

Aggregation and folding phase transitions of RNA molecules

NASA Astrophysics Data System (ADS)

Bundschuh, Ralf

2007-03-01

RNA is a biomolecule that is involved in nearly all aspects of cellular functions. In order to perform many of these functions, RNA molecules have to fold into specific secondary structures. This folding is driven by the tendency of the bases to form Watson-Crick base pairs. Beyond the biological importance of RNA, the relatively simple rules for structure formation of RNA make it a very interesting system from the statistical physics point of view. We will present examples of phase transitions in RNA secondary structure formation that are amenable to analytical descriptions. A special focus will be on aggregation between several RNA molecules which is important for some regulatory circuits based on RNA structure, triplet repeat diseases like Huntington's, and as a model for prion diseases. We show that depending on the relative strength of the intramolecular and the intermolecular base pairing, RNA molecules undergo a transition into an aggregated phase and quantitatively characterize this transition.

New route for hollow materials

NASA Astrophysics Data System (ADS)

Rivaldo-Gómez, C. M.; Ferreira, F. F.; Landi, G. T.; Souza, J. A.

2016-08-01

Hollow micro/nano structures form an important family of functional materials. We have used the thermal oxidation process combined with the passage of electric current during a structural phase transition to disclose a colossal mass diffusion transfer of Ti ions. This combination points to a new route for fabrication of hollow materials. A structural phase transition at high temperature prepares the stage by giving mobility to Ti ions and releasing vacancies to the system. The electric current then drives an inward delocalization of vacancies, condensing into voids, and finally turning into a big hollow. This strong physical phenomenon leading to a colossal mass transfer through ionic diffusion is suggested to be driven by a combination of phase transition and electrical current followed by chemical reaction. We show this phenomenon for Ti leading to TiO2 microtube formation, but we believe that it can be used to other metals undergoing structural phase transition at high temperatures.

Joule-heat-driven high-efficiency electronic-phase switching in freestanding VO2/TiO2 nanowires

NASA Astrophysics Data System (ADS)

Higuchi, Yoshiyuki; Kanki, Teruo; Tanaka, Hidekazu

2017-03-01

In this study, we demonstrated that an insulator-to-metal transition is driven by a low electric power using freestanding structures with two different sizes. The critical power (P C) required to induce the insulator-to-metal transition was measured with clamped and freestanding nanowires. The required P C for 400-nm-wide freestanding nanowires was 483 nW at a temperature 2 K lower than the temperature of the insulator-to-metal transition. This P C value is approximately 1 order of magnitude smaller than that for freestanding microwires with a width of 1 µm. The thermal dissipation model explains the changes in P C. These results provide guidelines for achieving significant reductions in P C in two-terminal VO2 phase-switching devices.

State transitions and feedback mechanisms control hydrology in the constructed catchment ´Chicken Creeḱ

NASA Astrophysics Data System (ADS)

Schaaf, Wolfgang; Gerwin, Werner; Hinz, Christoph; Zaplata, Markus

2016-04-01

Landscapes and ecosystems are complex systems with many feedback mechanisms acting between the various abiotic and biotic components. The knowledge about these interacting processes is mainly derived from mature ecosystems. The initial development of ecosystem complexity may involve state transitions following catastrophic shifts, disturbances or transgression of thresholds. The Chicken Creek catchment was constructed in 2005 in the mining area of Lusatia/Germany to study processes and feedback mechanisms during ecosystem evolution. The hillslope-shaped 6 ha site has defined boundary conditions and well-documented inner structures. The dominating substrate above the underlying clay layer is Pleistocene sandy material representing mainly the lower C horizon of the former landscape. Since 2005, the unrestricted, unmanaged development of the catchment was intensively monitored. During the ten years since then, we observed characteristic state transitions in catchment functioning driven by feedbacks between original substrate properties, surface structures, soil development and vegetation succession. Whereas surface runoff induced by surface crusting and infiltration dominated catchment hydrology in the first years, the impact of vegetation on hydrological pathways and groundwater levels became more and more evident during the last years. Discharge from the catchment changed from episodic events driven by precipitation and surface runoff to groundwater driven. This general picture is overlain by spatial patterns and single episodic events of external drivers. The scientific value of the Chicken Creek site with known boundary conditions and structure information could help in disentangling general feedback mechanisms between hydrologic, pedogenic, biological and geomorphological processes as well as a in gaining a more integrative view of succession and its drivers during the transition from initial, less complex systems to more mature ecosystems. Long-term time series of data are a key for a better understanding of these processes and the effects on ecosystem resilience and self-organization.

CsPbBr3 perovskites: Theoretical and experimental investigation on water-assisted transition from nanowire formation to degradation

NASA Astrophysics Data System (ADS)

Akbali, B.; Topcu, G.; Guner, T.; Ozcan, M.; Demir, M. M.; Sahin, H.

2018-03-01

Recent advances in colloidal synthesis methods have led to an increased research focus on halide perovskites. Due to the highly ionic crystal structure of perovskite materials, a stability issue pops up, especially against polar solvents such as water. In this study, we investigate water-driven structural evolution of CsPbBr3 by performing experiments and state-of-the-art first-principles calculations. It is seen that while an optical image shows the gradual degradation of the yellowish CsPbBr3 structure under daylight, UV illumination reveals that the degradation of crystals takes place in two steps: transition from a blue-emitting to green-emitting structure and and then a transition from a green-emitting phase to complete degradation. We found that as-synthesized CsPbBr3 nanowires (NWs) emit blue light under a 254 nm UV source. Before the degradation, first, CsPbBr3 NWs undergo a water-driven structural transition to form large bundles. It is also seen that formation of such bundles provides longer-term environmental stability. In addition theoretical calculations revealed the strength of the interaction of water molecules with ligands and surfaces of CsPbBr3 and provide an atomistic-level explanation to a transition from ligand-covered NWs to bundle formation. Further interaction of green-light-emitting bundles with water causes complete degradation of CsPbBr3 and the photoluminescence signal is entirely quenched. Moreover, Raman and x-ray-diffraction measurements revealed that completely degraded regions are decomposed to PbBr2 and CsBr precursors. We believe that the findings of this study may provide further insight into the degradation mechanism of CsPbBr3 perovskite by water.

Zinc-blende to rocksalt transition in SiC in a laser-heated diamond-anvil cell

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

Daviau, Kierstin; Lee, Kanani K. M.

2017-04-18

We explore the stability of the ambient pressure zinc-blende polymorph (B3) structure of silicon carbide (SiC) at high pressures and temperatures where it transforms to the rocksalt (B1) structure. We find that the transition occurs ~40 GPa lower than previously measured when heated to moderately high temperatures. A lower transition pressure is consistent with the transition pressures predicted in numerous ab initio computations. We find a large volume decrease across the transition of ~17%, with the volume drop increasing at higher formation pressures, suggesting this transition is volume driven yielding a nearly pressure-independent Clapeyron slope. Such a dramatic density increasemore » occurring at pressure is important to consider in applications where SiC is exposed to extreme conditions, such as in industrial applications or planetary interiors.« less

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.

Flow Topology Transition via Global Bifurcation in Thermally Driven Turbulence

NASA Astrophysics Data System (ADS)

Xie, Yi-Chao; Ding, Guang-Yu; Xia, Ke-Qing

2018-05-01

We report an experimental observation of a flow topology transition via global bifurcation in a turbulent Rayleigh-Bénard convection. This transition corresponds to a spontaneous symmetry breaking with the flow becomes more turbulent. Simultaneous measurements of the large-scale flow (LSF) structure and the heat transport show that the LSF bifurcates from a high heat transport efficiency quadrupole state to a less symmetric dipole state with a lower heat transport efficiency. In the transition zone, the system switches spontaneously and stochastically between the two long-lived metastable states.

Suppression of Structural Phase Transition in VO2 by Epitaxial Strain in Vicinity of Metal-insulator Transition

PubMed Central

Yang, Mengmeng; Yang, Yuanjun; Bin Hong; Wang, Liangxin; Hu, Kai; Dong, Yongqi; Xu, Han; Huang, Haoliang; Zhao, Jiangtao; Chen, Haiping; Song, Li; Ju, Huanxin; Zhu, Junfa; Bao, Jun; Li, Xiaoguang; Gu, Yueliang; Yang, Tieying; Gao, Xingyu; Luo, Zhenlin; Gao, Chen

2016-01-01

Mechanism of metal-insulator transition (MIT) in strained VO2 thin films is very complicated and incompletely understood despite three scenarios with potential explanations including electronic correlation (Mott mechanism), structural transformation (Peierls theory) and collaborative Mott-Peierls transition. Herein, we have decoupled coactions of structural and electronic phase transitions across the MIT by implementing epitaxial strain on 13-nm-thick (001)-VO2 films in comparison to thicker films. The structural evolution during MIT characterized by temperature-dependent synchrotron radiation high-resolution X-ray diffraction reciprocal space mapping and Raman spectroscopy suggested that the structural phase transition in the temperature range of vicinity of the MIT is suppressed by epitaxial strain. Furthermore, temperature-dependent Ultraviolet Photoelectron Spectroscopy (UPS) revealed the changes in electron occupancy near the Fermi energy EF of V 3d orbital, implying that the electronic transition triggers the MIT in the strained films. Thus the MIT in the bi-axially strained VO2 thin films should be only driven by electronic transition without assistance of structural phase transition. Density functional theoretical calculations further confirmed that the tetragonal phase across the MIT can be both in insulating and metallic states in the strained (001)-VO2/TiO2 thin films. This work offers a better understanding of the mechanism of MIT in the strained VO2 films. PMID:26975328

The dynamics of information-driven coordination phenomena: A transfer entropy analysis

PubMed Central

Borge-Holthoefer, Javier; Perra, Nicola; Gonçalves, Bruno; González-Bailón, Sandra; Arenas, Alex; Moreno, Yamir; Vespignani, Alessandro

2016-01-01

Data from social media provide unprecedented opportunities to investigate the processes that govern the dynamics of collective social phenomena. We consider an information theoretical approach to define and measure the temporal and structural signatures typical of collective social events as they arise and gain prominence. We use the symbolic transfer entropy analysis of microblogging time series to extract directed networks of influence among geolocalized subunits in social systems. This methodology captures the emergence of system-level dynamics close to the onset of socially relevant collective phenomena. The framework is validated against a detailed empirical analysis of five case studies. In particular, we identify a change in the characteristic time scale of the information transfer that flags the onset of information-driven collective phenomena. Furthermore, our approach identifies an order-disorder transition in the directed network of influence between social subunits. In the absence of clear exogenous driving, social collective phenomena can be represented as endogenously driven structural transitions of the information transfer network. This study provides results that can help define models and predictive algorithms for the analysis of societal events based on open source data. PMID:27051875

The dynamics of information-driven coordination phenomena: A transfer entropy analysis.

PubMed

Borge-Holthoefer, Javier; Perra, Nicola; Gonçalves, Bruno; González-Bailón, Sandra; Arenas, Alex; Moreno, Yamir; Vespignani, Alessandro

2016-04-01

Data from social media provide unprecedented opportunities to investigate the processes that govern the dynamics of collective social phenomena. We consider an information theoretical approach to define and measure the temporal and structural signatures typical of collective social events as they arise and gain prominence. We use the symbolic transfer entropy analysis of microblogging time series to extract directed networks of influence among geolocalized subunits in social systems. This methodology captures the emergence of system-level dynamics close to the onset of socially relevant collective phenomena. The framework is validated against a detailed empirical analysis of five case studies. In particular, we identify a change in the characteristic time scale of the information transfer that flags the onset of information-driven collective phenomena. Furthermore, our approach identifies an order-disorder transition in the directed network of influence between social subunits. In the absence of clear exogenous driving, social collective phenomena can be represented as endogenously driven structural transitions of the information transfer network. This study provides results that can help define models and predictive algorithms for the analysis of societal events based on open source data.

Symmorphic Intersecting Nodal Rings in Semiconducting Layers

NASA Astrophysics Data System (ADS)

Gong, Cheng; Xie, Yuee; Chen, Yuanping; Kim, Heung-Sik; Vanderbilt, David

2018-03-01

The unique properties of topological semimetals have strongly driven efforts to seek for new topological phases and related materials. Here, we identify a critical condition for the existence of intersecting nodal rings (INRs) in symmorphic crystals, and further classify all possible kinds of INRs which can be obtained in the layered semiconductors with Amm2 and Cmmm space group symmetries. Several honeycomb structures are suggested to be topological INR semimetals, including layered and "hidden" layered structures. Transitions between the three types of INRs, named as α , β , and γ type, can be driven by external strains in these structures. The resulting surface states and Landau-level structures, more complicated than those resulting from a simple nodal loop, are also discussed.

Understanding the spin-driven polarizations in Bi MO3 (M = 3 d transition metals) multiferroics

NASA Astrophysics Data System (ADS)

Kc, Santosh; Lee, Jun Hee; Cooper, Valentino R.

Bismuth ferrite (BiFeO3) , a promising multiferroic, stabilizes in a perovskite type rhombohedral crystal structure (space group R3c) at room temperature. Recently, it has been reported that in its ground state it possess a huge spin-driven polarization. To probe the underlying mechanism of this large spin-phonon response, we examine these couplings within other Bi based 3 d transition metal oxides Bi MO3 (M = Ti, V, Cr, Mn, Fe, Co, Ni) using density functional theory. Our results demonstrate that this large spin-driven polarization is a consequence of symmetry breaking due to competition between ferroelectric distortions and anti-ferrodistortive octahedral rotations. Furthermore, we find a strong dependence of these enhanced spin-driven polarizations on the crystal structure; with the rhombohedral phase having the largest spin-induced atomic distortions along [111]. These results give us significant insights into the magneto-electric coupling in these materials which is essential to the magnetic and electric field control of electric polarization and magnetization in multiferroic based devices. Research is supported by the US Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division and the Office of Science Early Career Research Program (V.R.C) and used computational resources at NERSC.

Role of cooperative structural distortions in the metal--insulator transitions of perovskite ferrates

NASA Astrophysics Data System (ADS)

Cammarata, Antonio; Rondinelli, James

2012-02-01

Transition-metal oxides within the perovskite crystal family exhibit strong electron--electron correlation effects that coexist with complex structural distortions, leading to metal-insulator (MI) transitions. Using first-principles density functional calculations, we investigate the effects of cooperative octahedral rotations and dilations/contractions on the charge-ordering MI-transition in CaFeO3. By calculating the evolution in the lattice phonons, which describe the different octahedral distortions present in the low-symmetry monoclinic phase of CaFeO3 with increasing electron correlation, we show that the MI-transition results from a complex interplay between these modes and correlation effects. We combine this study with group theoretical tools to disentangle the electron--lattice interactions by computing the evolution in the low-energy electronic band structure with the lattice phonons, demonstrating the MI-transition in CaFeO3 proceeds through a symmetry-lowering transition driven by a cooperative three-dimensional octahedral dilation/contraction pattern. Finally, we suggest a possible route by which to control the charge ordering by fine-tuning the electron--lattice coupling.

The nature of the laning transition in two dimensions

NASA Astrophysics Data System (ADS)

Glanz, T.; Löwen, H.

2012-11-01

If a binary colloidal mixture is oppositely driven by an external field, a transition towards a laned state occurs at sufficiently large drives, where particles driven alike form elongated structures (‘lanes’) characterized by a large correlation length ξ along the drive. Here we perform extensive Brownian dynamics computer simulations on a two-dimensional equimolar binary Yukawa system driven by a constant force that acts oppositely on the two species. We systematically address finite-size effects on lane formation by exploring large systems up to 262 144 particles under various boundary conditions. It is found that the correlation length ξ along the field depends exponentially on the driving force (or Peclet number). Conversely, in a finite system, ξ reaches a fraction of the system size at a driving force which is logarithmic in the system size, implying massive finite-size corrections. For a fixed finite drive, ξ does not diverge in the thermodynamic limit. Therefore, though laning has a signature as a sharp transition in a finite system, it is a smooth crossover in the thermodynamic limit.

Computer simulations of structural transitions in large ferrofluid aggregates

NASA Astrophysics Data System (ADS)

Yoon, Mina; Tomanek, David

2003-03-01

We have developed a quaternion molecular dynamics formalism to study structural transitions in systems of ferrofluid particles in colloidal suspensions. Our approach takes advantage of the viscous damping provided by the surrounding liquid and enables us to study the time evolution of these systems over milli-second time periods as a function of the number of particles, initial geometry, and an externally applied magnetic field. Our computer simulations for aggregates containing tens to hundreds of ferrofluid particles suggest that these systems relax to the global optimum structure in a step-wise manner. During the relaxation process, the potential energy decreases by two mechanisms, which occur on different time scales. Short time periods associated with structural relaxations within a given morphology are followed by much slower processes that generally lead to a simpler morphology. We discuss possible applications of these externally driven structural transitions for targeted medication delivery.

Torque measurements reveal sequence-specific cooperative transitions in supercoiled DNA

PubMed Central

Oberstrass, Florian C.; Fernandes, Louis E.; Bryant, Zev

2012-01-01

B-DNA becomes unstable under superhelical stress and is able to adopt a wide range of alternative conformations including strand-separated DNA and Z-DNA. Localized sequence-dependent structural transitions are important for the regulation of biological processes such as DNA replication and transcription. To directly probe the effect of sequence on structural transitions driven by torque, we have measured the torsional response of a panel of DNA sequences using single molecule assays that employ nanosphere rotational probes to achieve high torque resolution. The responses of Z-forming d(pGpC)n sequences match our predictions based on a theoretical treatment of cooperative transitions in helical polymers. “Bubble” templates containing 50–100 bp mismatch regions show cooperative structural transitions similar to B-DNA, although less torque is required to disrupt strand–strand interactions. Our mechanical measurements, including direct characterization of the torsional rigidity of strand-separated DNA, establish a framework for quantitative predictions of the complex torsional response of arbitrary sequences in their biological context. PMID:22474350

Phase Coexistence and Kinetic Arrest in the Magnetostructural Transition of the Ordered Alloy FeRh

DOE PAGES

Keavney, David J.; Choi, Yongseong; Holt, Martin V.; ...

2018-01-29

In materials where two or more ordering degrees of freedom are closely matched in their free energies, coupling between them, or multiferroic behavior can occur. These phenomena can produce a very rich phase behavior, as well as emergent phases that offer useful properties and opportunities to reveal novel phenomena in phase transitions. The ordered alloy FeRh undergoes an antiferromagnetic to ferromagnetic phase transition at ~375 K, which illustrates the interplay between structural and magnetic order mediated by a delicate energy balance between two configurations. We have examined this transition using a combination of high-resolution x-ray structural and magnetic imaging andmore » comprehensive x-ray magnetic circular dichroism spectroscopy. We find that the transition proceeds via a defect-driven domain nucleation and growth mechanism, with significant return point memory in both the structural and magnetic domain configurations. In conclusion, the domains show evidence of inhibited growth after nucleation, resulting in a quasi- 2nd order temperature behavior.« less

Phonon-induced ultrafast band gap control in LaTiO3

NASA Astrophysics Data System (ADS)

Gu, Mingqiang; Rondinelli, James M.

We propose a route for ultrafast band gap engineering in correlated transition metal oxides by using optically driven phonons. We show that the ∖Gamma-point electron band energies can be deterministically tuned in the nonequilibrium state. Taking the Mott insulator LaTiO3 as an example, we show that such phonon-assisted processes dynamically induce an indirect-to-direct band gap transition or even a metal-to-insulator transition, depending on the electron correlation strength. We explain the origin of the dynamical band structure control and also establish its generality by examining related oxides. Lastly, we describe experimental routes to realize the band structure control with impulsive stimulated Raman scattering.

Electronic band structure and charge density wave transition in quasi-2D KMo6O17 purple bronze

NASA Astrophysics Data System (ADS)

Valbuena, M. A.; Avila, J.; Vyalikh, D. V.; Guyot, H.; Laubschat, C.; Molodtsov, S. L.; Asensio, M. C.

2008-03-01

High resolution angle-resolved photoemission of quasi-2D KMo6O17 purple bronze has been performed in the range from room temperature to 130 K, slightly above the charge density wave (CDW) transition (Tc = 110 K), and down to 35 K (well below Tc). In this paper we report a detailed study of how electronic band structure is affected by this transition driven by the hidden nesting scenario. The expected spectroscopic fingerprints of the CDW phase transition have been found and discussed according to the hidden one dimension and the development of a quasi-commensurate CDW. The excellent agreement between theory and our experimental results makes of potassium purple bronze a reference system for studying this type of instabilities.

Exploring the quantum critical behaviour in a driven Tavis–Cummings circuit

PubMed Central

Feng, M.; Zhong, Y.P.; Liu, T.; Yan, L.L.; Yang, W.L.; Twamley, J.; Wang, H.

2015-01-01

Quantum phase transitions play an important role in many-body systems and have been a research focus in conventional condensed-matter physics over the past few decades. Artificial atoms, such as superconducting qubits that can be individually manipulated, provide a new paradigm of realising and exploring quantum phase transitions by engineering an on-chip quantum simulator. Here we demonstrate experimentally the quantum critical behaviour in a highly controllable superconducting circuit, consisting of four qubits coupled to a common resonator mode. By off-resonantly driving the system to renormalize the critical spin-field coupling strength, we have observed a four-qubit nonequilibrium quantum phase transition in a dynamical manner; that is, we sweep the critical coupling strength over time and monitor the four-qubit scaled moments for a signature of a structural change of the system's eigenstates. Our observation of the nonequilibrium quantum phase transition, which is in good agreement with the driven Tavis–Cummings theory under decoherence, offers new experimental approaches towards exploring quantum phase transition-related science, such as scaling behaviours, parity breaking and long-range quantum correlations. PMID:25971985

Electric control of magnetization reorientation in FeRh /BaTiO3 mediated by a magnetic phase transition

NASA Astrophysics Data System (ADS)

Odkhuu, Dorj

2017-10-01

Employing first-principles calculations we predict magnetization reorientation in FeRh films epitaxially grown on BaTiO3 by reversing the electric polarization or applying the strain effect, which is associated with the recently discovered voltage-induced interfacial magnetic-phase transition by R. O. Cherifi et al. [Nat. Mater. 13, 345 (2014), 10.1038/nmat3870]. We propose that this transition from antiferromagnetic to ferromagnetic phase is the results of the mutual mechanisms of the polarization-reversal-induced volume/strain expansion in the interfacial FeRh layers and the competition between direct and indirect exchange interactions. These mechanisms are mainly driven by the ferroelectrically driven hybridization between Fe and Ti 3 d orbital states at the interface. Such a strong hybridization can further involve Rh 4 d states with large spin-orbit coupling, which, rather than the Fe 3 d orbitals, is responsible for magnetization reorientation at the magnetic-phase transition. These findings point toward the feasibility of electric field control of magnetization switching associated with the magnetic-phase transition in an antiferromagnet structure.

Ultrafast structural and electronic dynamics of the metallic phase in a layered manganite

PubMed Central

Piazza, L.; Ma, C.; Yang, H. X.; Mann, A.; Zhu, Y.; Li, J. Q.; Carbone, F.

2013-01-01

The transition between different states in manganites can be driven by various external stimuli. Controlling these transitions with light opens the possibility to investigate the microscopic path through which they evolve. We performed femtosecond (fs) transmission electron microscopy on a bi-layered manganite to study its response to ultrafast photoexcitation. We show that a photoinduced temperature jump launches a pressure wave that provokes coherent oscillations of the lattice parameters, detected via ultrafast electron diffraction. Their impact on the electronic structure are monitored via ultrafast electron energy loss spectroscopy, revealing the dynamics of the different orbitals in response to specific structural distortions. PMID:26913564

Mesoscopic structural phase progression in photo-excited VO 2 revealed by time-resolved x-ray diffraction microscopy

DOE PAGES

Zhu, Yi; Cai, Zhonghou; Chen, Pice; ...

2016-02-26

Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase seperated regions. The ability to simultanousely track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of- the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO 2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation ismore » initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO 2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, which is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO 2. Lastly, the direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.« less

Mesoscopic structural phase progression in photo-excited VO2 revealed by time-resolved x-ray diffraction microscopy

NASA Astrophysics Data System (ADS)

Zhu, Yi; Cai, Zhonghou; Chen, Pice; Zhang, Qingteng; Highland, Matthew J.; Jung, Il Woong; Walko, Donald A.; Dufresne, Eric M.; Jeong, Jaewoo; Samant, Mahesh G.; Parkin, Stuart S. P.; Freeland, John W.; Evans, Paul G.; Wen, Haidan

2016-02-01

Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase separated regions. The ability to simultaneously track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of-the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation is initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, and is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO2. The direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.

Mesoscopic structural phase progression in photo-excited VO2 revealed by time-resolved x-ray diffraction microscopy.

PubMed

Zhu, Yi; Cai, Zhonghou; Chen, Pice; Zhang, Qingteng; Highland, Matthew J; Jung, Il Woong; Walko, Donald A; Dufresne, Eric M; Jeong, Jaewoo; Samant, Mahesh G; Parkin, Stuart S P; Freeland, John W; Evans, Paul G; Wen, Haidan

2016-02-26

Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase separated regions. The ability to simultaneously track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of-the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation is initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, and is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO2. The direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.

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

Zhu, Yi; Cai, Zhonghou; Chen, Pice

Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase seperated regions. The ability to simultanousely track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of- the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO 2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation ismore » initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO 2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, which is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO 2. Lastly, the direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.« less

Global force-torque phase diagram for the DNA double helix: structural transitions, triple points and collapsed plectonemes

PubMed Central

Marko, John F.; Neukirch, Sébastien

2014-01-01

We present a free energy model for structural transitions of the DNA double helix driven by tensile and torsional stress. Our model is coarse grained, and is based on semiflexible polymer descriptions of B-DNA, underwound L-DNA, and highly overwound P-DNA. The statistical-mechanical model of plectonemic supercoiling previously developed for B-DNA is applied to semiflexible polymer models of P and L-DNA, to obtain a model of DNA structural transitions in quantitative accord with experiment. We identify two distinct plectonemic states, one “inflated” by electrostatic repulsion and thermal fluctuations, and the other “collapsed”, with the two double helices inside the supercoils driven to close contact. We find that supercoiled B and L are stable only in inflated form, while supercoiled P is always collapsed. We also predict the behavior and experimental signatures of highly underwound “Q”-DNA, the left-handed analog of P-DNA; as for P, supercoiled Q is always collapsed. Overstretched “S”-DNA and strand-separated “stress-melted” DNA are also included in our model, allowing prediction of a global phase diagram for forces up to 1000 pN and torques between ±60 pN nm, or in terms of linking number density, from σ = −5 to +3. PMID:24483501

Proliferation of metallic domains caused by inhomogeneous heating near the electrically driven transition in VO2 nanobeams

NASA Astrophysics Data System (ADS)

Singh, Sujay; Horrocks, Gregory; Marley, Peter M.; Shi, Zhenzhong; Banerjee, Sarbajit; Sambandamurthy, G.

2015-10-01

We discuss the mechanisms behind the electrically driven insulator-metal transition in single-crystalline VO2 nanobeams. Our dc and ac transport measurements and the versatile harmonic analysis method employed show that nonuniform Joule heating causes electronic inhomogeneities to develop within the nanobeam and is responsible for driving the transition in VO2. A Poole-Frenkel-like purely electric-field-induced transition is found to be absent, and the role of percolation near and away from the electrically driven transition in VO2 is also identified. The results and the harmonic analysis can be generalized to many strongly correlated materials that exhibit electrically driven transitions.

Schema-driven facilitation of new hierarchy learning in the transitive inference paradigm

PubMed Central

Kumaran, Dharshan

2013-01-01

Prior knowledge, in the form of a mental schema or framework, is viewed to facilitate the learning of new information in a range of experimental and everyday scenarios. Despite rising interest in the cognitive and neural mechanisms underlying schema-driven facilitation of new learning, few paradigms have been developed to examine this issue in humans. Here we develop a multiphase experimental scenario aimed at characterizing schema-based effects in the context of a paradigm that has been very widely used across species, the transitive inference task. We show that an associative schema, comprised of prior knowledge of the rank positions of familiar items in the hierarchy, has a marked effect on transitivity performance and the development of relational knowledge of the hierarchy that cannot be accounted for by more general changes in task strategy. Further, we show that participants are capable of deploying prior knowledge to successful effect under surprising conditions (i.e., when corrective feedback is totally absent), but only when the associative schema is robust. Finally, our results provide insights into the cognitive mechanisms underlying such schema-driven effects, and suggest that new hierarchy learning in the transitive inference task can occur through a contextual transfer mechanism that exploits the structure of associative experiences. PMID:23782509

Metallization of vanadium dioxide driven by large phonon entropy

DOE PAGES

Budai, John D.; Hong, Jiawang; Manley, Michael E.; ...

2014-11-10

Phase competition underlies many remarkable and technologically important phenomena in transition-metal oxides. Vanadium dioxide exhibits a first-order metal-insulator transition (MIT) near room temperature, where conductivity is suppressed and the lattice changes from tetragonal to monoclinic on cooling. Ongoing attempts to explain this coupled structural and electronic transition begin with two classic starting points: a Peierls MIT driven by instabilities in electron-lattice dynamics versus a Mott MIT where strong electron-electron correlations drive charge localization1-10. A key-missing piece of the VO2 puzzle is the role of lattice vibrations. Moreover, a comprehensive thermodynamic treatment must integrate both entropic and energetic aspects of themore » transition. Our measurements establish that the entropy driving the MIT is dominated by strongly anharmonic phonons rather than electronic contributions, and provide a direct determination of phonon dispersions. Our calculations identify softer bonding as the origin of the large vibrational entropy stabilizing the metallic rutile phase. They further reveal how a balance between higher entropy in the metal and orbital-driven lower energy in the insulator fully describes the thermodynamic forces controlling the MIT. This study illustrates the critical role of anharmonic lattice dynamics in metal-oxide phase competition, and provides guidance for the predictive design of new materials.« less

Schema-driven facilitation of new hierarchy learning in the transitive inference paradigm.

PubMed

Kumaran, Dharshan

2013-06-19

Prior knowledge, in the form of a mental schema or framework, is viewed to facilitate the learning of new information in a range of experimental and everyday scenarios. Despite rising interest in the cognitive and neural mechanisms underlying schema-driven facilitation of new learning, few paradigms have been developed to examine this issue in humans. Here we develop a multiphase experimental scenario aimed at characterizing schema-based effects in the context of a paradigm that has been very widely used across species, the transitive inference task. We show that an associative schema, comprised of prior knowledge of the rank positions of familiar items in the hierarchy, has a marked effect on transitivity performance and the development of relational knowledge of the hierarchy that cannot be accounted for by more general changes in task strategy. Further, we show that participants are capable of deploying prior knowledge to successful effect under surprising conditions (i.e., when corrective feedback is totally absent), but only when the associative schema is robust. Finally, our results provide insights into the cognitive mechanisms underlying such schema-driven effects, and suggest that new hierarchy learning in the transitive inference task can occur through a contextual transfer mechanism that exploits the structure of associative experiences.

Boundaries for martensitic transition of 7Li under pressure

DOE PAGES

Schaeffer, Anne Marie; Cai, Weizhao; Olejnik, Ella; ...

2015-08-14

We report that physical properties of lithium under extreme pressures continuously reveal unexpected features. These include a sequence of structural transitions to lower symmetry phases, metal-insulator-metal transition, superconductivity with one of the highest elemental transition temperatures, and a maximum followed by a minimum in its melting line. The instability of the bcc structure of lithium is well established by the presence of a temperature-driven martensitic phase transition. The boundaries of this phase, however, have not been previously explored above 3 GPa. All higher pressure phase boundaries are either extrapolations or inferred based on indirect evidence. Here we explore the pressuremore » dependence of the martensitic transition of lithium up to 7 GPa using a combination of neutron and X-ray scattering. We find a rather unexpected deviation from the extrapolated boundaries of the hR3 phase of lithium. Furthermore, there is evidence that, above ~3 GPa, once in fcc phase, lithium does not undergo a martensitic transition.« less

Spinous TiO₂ and Au@TiO₂ octahedral nanocages: amorphisity-to-crystallinity transition-driven surface structural construction and photocatalytic study.

PubMed

Li, Jie; Zu, Lianhai; Li, Ying; Jin, Chao; Qin, Yao; Shi, Donglu; Yang, Jinhu

2014-07-15

Novel spinous TiO2 and Au@TiO2 octahedral nanocages have been prepared through a well-designed three-step strategy including templated TiO2 wet coating, subsequent structural ripening and final template removal or transformation. The strategy is built on an amorphisity-to-crystallinity transition-driven surface structural construction, which emphasizes the critical steps of crystallization-controlled TiO2 coating and consequent structural ripening. The influence of some key parameters, such as coating temperature, ripening temperature and ripening time, on the structure and morphology of the spinous TiO2 and Au@TiO2 nanocages have been investigated. In addition, in photocatalytic measurements, the prepared spinous TiO2-based nanocages exhibit enhanced photocatalytic efficiency relative to spinousless TiO2-based nanocages as well as P-25, owing to their structure advantages resulting from spinous surfaces. The photocatalytic activity of these TiO2 based photocatalysts has been systematically studied through the corresponding ·OH radical measurements. The synthetic strategy may work as a general method, through similarly designing, to realize surface structure engineering for various materials such as metals, hydroxide and other oxides besides TiO2. Copyright © 2014 Elsevier Inc. All rights reserved.

Shock driven melting and resolidification upon release in cerium

NASA Astrophysics Data System (ADS)

Bolme, Cindy; Bronkhorst, Curt; Brown, Don; Cherne, Frank; Cooley, Jason; Furlanetto, Michael; Gleason, Arianna; Jensen, Brian; Owens, Charles; Ali, Suzanne; Fratanduono, Dayne; Galtier, Eric; Granados, Eduardo; Lee, Hae Ja; Nagler, Bob

2017-06-01

The temperature rise due to increasing entropy during shock compression and the corresponding temperature decrease due to isentropic expansion upon release cause the physics of melting and solidification under dynamic pressure changes to differ fundamentally from the more common liquid-solid transitions governed by thermal diffusion. We investigated laser shock driven melting and resolidification during release in cerium to examine the dynamics of these processes. Cerium was selected as the material of study due to the low pressure at which γ-cerium melts along the principle Hugoniot and due to cerium's anomalous melt boundary at low pressure, which facilitates its transition from liquid to solid during isentropic release. The structural phase of cerium was probed with X-ray diffraction using the LCLS X-ray free electron laser, which provided in situ measurements of the transition dynamics. The experimental results will be presented showing the resolidification occurring over 10s of ns.

Embedding Agile Practices within a Plan-Driven Hierarchical Project Life Cycle

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

Millard, W. David; Johnson, Daniel M.; Henderson, John M.

2014-07-28

Organizations use structured, plan-driven approaches to provide continuity, direction, and control to large, multi-year programs. Projects within these programs vary greatly in size, complexity, level of maturity, technical risk, and clarity of the development objectives. Organizations that perform exploratory research, evolutionary development, and other R&D activities can obtain the benefits of Agile practices without losing the benefits of their program’s overarching plan-driven structure. This paper describes application of Agile development methods on a large plan-driven sensor integration program. While the client employed plan-driven, requirements flow-down methodologies, tight project schedules and complex interfaces called for frequent end-to-end demonstrations to provide feedbackmore » during system development. The development process maintained the many benefits of plan-driven project execution with the rapid prototyping, integration, demonstration, and client feedback possible through Agile development methods. This paper also describes some of the tools and implementing mechanisms used to transition between and take advantage of each methodology, and presents lessons learned from the project management, system engineering, and developer’s perspectives.« less

Crystal and Magnetic Structures in Layered, Transition Metal Dihalides and Trihalides

DOE PAGES

McGuire, Michael A.

2017-04-27

Materials composed of two dimensional layers bonded to one another through weak van der Waals interactions often exhibit strongly anisotropic behaviors and can be cleaved into very thin specimens and sometimes into monolayer crystals. Interest in such materials is driven by the study of low dimensional physics and the design of functional heterostructures. Binary compounds with the compositions MX 2 and MX 3 where M is a metal cation and X is a halogen anion often form such structures. Magnetism can be incorporated by choosing a transition metal with a partially filled d-shell for M, enabling ferroic responses for enhancedmore » functionality. Here we give a brief overview of binary transition metal dihalides and trihalides, summarizing their crystallographic properties and long-range-ordered magnetic structures, focusing on those materials with layered crystal structures and partially filled d-shells required for combining low dimensionality and cleavability with magnetism.« less

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

NASA Astrophysics Data System (ADS)

Xiao, Xiang-Bo; Liu, Bang-Gui

2018-03-01

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

Dynamical transitions of a driven Ising interface

NASA Astrophysics Data System (ADS)

Sahai, Manish K.; Sengupta, Surajit

2008-03-01

We study the structure of an interface in a three-dimensional Ising system created by an external nonuniform field H(r,t) . H changes sign over a two-dimensional plane of arbitrary orientation. When the field is pulled with velocity ve , [i.e., H(r,t)=H(r-vet) ], the interface undergoes several dynamical transitions. For low velocities it is pinned by the field profile and moves along with it, the distribution of local slopes undergoing a series of commensurate-incommensurate transitions. For large ve the interface depins and grows with Kardar-Parisi-Zhang exponents.

Revealing the hidden structural phases of FeRh

NASA Astrophysics Data System (ADS)

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

2016-11-01

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

Current driven transition from Abrikosov-Josephson to Josephson-like vortex in mesoscopic lateral S/S’/S superconducting weak links

PubMed Central

Carapella, G.; Sabatino, P.; Barone, C.; Pagano, S.; Gombos, M.

2016-01-01

Vortices are topological defects accounting for many important effects in superconductivity, superfluidity, and magnetism. Here we address the stability of a small number of such excitations driven by strong external forces. We focus on Abrikosov-Josephson vortex that appears in lateral superconducting S/S’/S weak links with suppressed superconductivity in S’. In such a system the vortex is nucleated and confined in the narrow S’ region by means of a small magnetic field and moves under the effect of a force proportional to an applied electrical current with a velocity proportional to the measured voltage. Our numerical simulations show that when a slow moving Abrikosov-Josephson vortex is driven by a strong constant current it becomes unstable with respect to a faster moving excitation: the Josephon-like vortex. Such a current-driven transition explains the structured dissipative branches that we observe in the voltage-current curve of the weak link. When vortex matter is strongly confined phenomena as magnetoresistance oscillations and reentrance of superconductivity can possibly occur. We experimentally observe these phenomena in our weak links. PMID:27752137

The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface

NASA Astrophysics Data System (ADS)

Yu, Yingtian; Krishnan, N. M. Anoop; Smedskjaer, Morten M.; Sant, Gaurav; Bauchy, Mathieu

2018-02-01

The surface reactivity and hydrophilicity of silicate materials are key properties for various industrial applications. However, the structural origin of their affinity for water remains unclear. Here, based on reactive molecular dynamics simulations of a series of artificial glassy silica surfaces annealed at various temperatures and subsequently exposed to water, we show that silica exhibits a hydrophilic-to-hydrophobic transition driven by its silanol surface density. By applying topological constraint theory, we show that the surface reactivity and hydrophilic/hydrophobic character of silica are controlled by the atomic topology of its surface. This suggests that novel silicate materials with tailored reactivity and hydrophilicity could be developed through the topological nanoengineering of their surface.

A Liquid-Liquid Transition in an Undercooled Ti-Zr-Ni Liquid

NASA Technical Reports Server (NTRS)

Lee, G. W.; Gangopadhyay, A. K.; Kelton, K. F.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.

2003-01-01

If crystallization can be avoided, liquids enter a metastable (undercooled) state below their equilibrium liquidus temperatures, TI, finally freezing into a glass below a characteristic temperature called the glass transition temperature, T,. In rare cases, the undercooled liquid may undergo a liquid-liquid phase transition (liquid polymorphism) before entering the glassy state. This has been suggested from experimental studies of HzO and Si4. Such phase transitions have been predicted in some stable liquids, i.e. above TI at atmospheric pressure, for Si02 and BeF;, but these have not been verified experimentally. They have been observed in liquids of P7, Sis and C9, but only under high pressure. All of these transitions are driven by an anomalous density change, i.e. change in local structure, with temperature or pressure. In this letter we present the first experimental evidence for a phase transition in a low viscosity liquid that is not driven by an anomalous density change, but by an approach to a constant configuration state. A maximum in the specific heat at constant pressure, similar to what is normally observed near T,, is reported here for undercooled low viscosity liquids of quasicrystal- forming Ti-Zr-Ni alloys. that includes cooperativity, by incorporating a temperature dependent excitation energy fits the data well, signaling a phase transition.

Strain-induced insulator-to-metal transition in LaTiO3 within DFT + DMFT

NASA Astrophysics Data System (ADS)

Dymkowski, Krzysztof; Ederer, Claude

2014-04-01

We present results of combined density functional theory plus dynamical mean-field theory (DFT + DMFT) calculations, which show that the Mott insulator LaTiO3 undergoes an insulator-to-metal transition under compressive epitaxial strain of about -2%. This transition is driven by strain-induced changes in the crystal-field splitting between the Ti t2g orbitals, which in turn are intimately related to the collective tilts and rotations of the oxygen octahedra in the orthorhombically distorted Pbnm perovskite structure. An accurate treatment of the underlying crystal structure is therefore crucial for a correct description of the observed metal-insulator transition. Our theoretical results are consistent with recent experimental observations and demonstrate that metallic behavior in heterostructures of otherwise insulating materials can emerge also from mechanisms other than genuine interface effects.

Multiple buoyancy driven flows in a vertical cylinder heated from below

NASA Technical Reports Server (NTRS)

Yamaguchi, Y.; Chang, C. J.; Brown, R. A.

1983-01-01

The structure of axisymmetric buoyancy-driven convection in a vertical cylinder heated from below is probed by finite element solution of the Boussinesq equations coupled with computed-implemented perturbation techniques for detecting and tracking multiple flows and for determining flow stability. Results are reported for fluids with Prandtl number of one and for cylinders with aspect ratio (Lambda) (defined as the height to radius of the cylinder) between 0.5 and 2.25. Extensive calculations of the neutral stability curve for the static solution and of the nonlinear motions along the bifurcating flow families show a continuous evolution of the primary cellular motion from a single toroidal cell to two and three cells nested radially in the cylinder, instead of the sharp transitions found for a cylinder with shear-free sidewalls. The smooth transitions in flow structure with Rayleigh number and lambda are explained by nonlinear connectivity between the first two bifurcating flow families formed either by a secondary bifurcation point for Lambda or = Lambda * approximately 0.80 or by a limit point for Lambda Lambda *. The transition between these two modes may be described by the theory of multiple limit point bifurcation.

Characterizing Urban Household Waste Generation and Metabolism Considering Community Stratification in a Rapid Urbanizing Area of China.

PubMed

Xiao, Lishan; Lin, Tao; Chen, Shaohua; Zhang, Guoqin; Ye, Zhilong; Yu, Zhaowu

2015-01-01

The relationship between social stratification and municipal solid waste generation remains uncertain under current rapid urbanization. Based on a multi-object spatial sampling technique, we selected 191 households in a rapidly urbanizing area of Xiamen, China. The selected communities were classified into three types: work-unit, transitional, and commercial communities in the context of housing policy reform in China. Field survey data were used to characterize household waste generation patterns considering community stratification. Our results revealed a disparity in waste generation profiles among different households. The three community types differed with respect to family income, living area, religious affiliation, and homeowner occupation. Income, family structure, and lifestyle caused significant differences in waste generation among work-unit, transitional, and commercial communities, respectively. Urban waste generation patterns are expected to evolve due to accelerating urbanization and associated community transition. A multi-scale integrated analysis of societal and ecosystem metabolism approach was applied to waste metabolism linking it to particular socioeconomic conditions that influence material flows and their evolution. Waste metabolism, both pace and density, was highest for family structure driven patterns, followed by lifestyle and income driven. The results will guide community-specific management policies in rapidly urbanizing areas.

Evidence for the role of turbulence-induced poloidal flow shear in triggering the L-H transition

NASA Astrophysics Data System (ADS)

Yu, C. X.; Xu, Y. H.; Jiang, Y.; Luo, J. R.; Mao, J. S.; Liu, B. H.; Li, J. G.

1999-11-01

We have studied the role of turbulence-driven Reynolds stress induced poloidal flow shear in triggering the L-H transition induced by turbulent heating (TH) on HT-6M tokamak. This improved confinement regime has a set of features similar to that of H-mode are commonly observed in large tokamaks. The time evolution indicates that V_θ begins to evolve 0.1ms prior to the change in Er which precedes any measurable change in local confinement characteristics. The measurements of the turbulence-driven Reynolds stress S shows that S and its gradient in the edge region evolve sharply after the start of the TH pulse. Moreover, the time evolution and the temporal structure of the poloidal velocity computed from the measured Reynolds stress profile and the directly measured V_θ look remarkably similar. The time behavior and magnitude of the Reynolds stress-induced-V_θ B_φ term are also found to be in good correlation with that of the measured E_r. These results suggest that the turbulence-driven Reynolds stress might be the dominant mechanism to generate the poloidal flow shear which causes the rapid changes in Er and its shear to trigger the transition.

Mechanisms of the Wurtzite to Rocksalt Transformation in CdSe Nanocrystals

NASA Astrophysics Data System (ADS)

Grünwald, Michael; Rabani, Eran; Dellago, Christoph

2006-06-01

We study the pressure-driven phase transition from the four-coordinate wurtzite to the six-coordinate rocksalt structure in CdSe nanocrystals with molecular dynamics computer simulations. With an ideal gas as the pressure medium, we apply hydrostatic pressure to spherical and faceted nanocrystals ranging in diameter from 25 to 62 Å. In spherical crystals, the main mechanism of the transformation involves the sliding of (100) planes, but depending on the specific surface structure we also observe a second mechanism proceeding through the flattening of (100) planes. In faceted crystals, the transition proceeds via a five-coordinated hexagonal structure, which is stabilized at intermediate pressures due to dominant surface energetics.

Fluctuating hydrodynamics, current fluctuations, and hyperuniformity in boundary-driven open quantum chains

NASA Astrophysics Data System (ADS)

Carollo, Federico; Garrahan, Juan P.; Lesanovsky, Igor; Pérez-Espigares, Carlos

2017-11-01

We consider a class of either fermionic or bosonic noninteracting open quantum chains driven by dissipative interactions at the boundaries and study the interplay of coherent transport and dissipative processes, such as bulk dephasing and diffusion. Starting from the microscopic formulation, we show that the dynamics on large scales can be described in terms of fluctuating hydrodynamics. This is an important simplification as it allows us to apply the methods of macroscopic fluctuation theory to compute the large deviation (LD) statistics of time-integrated currents. In particular, this permits us to show that fermionic open chains display a third-order dynamical phase transition in LD functions. We show that this transition is manifested in a singular change in the structure of trajectories: while typical trajectories are diffusive, rare trajectories associated with atypical currents are ballistic and hyperuniform in their spatial structure. We confirm these results by numerically simulating ensembles of rare trajectories via the cloning method, and by exact numerical diagonalization of the microscopic quantum generator.

Fluctuating hydrodynamics, current fluctuations, and hyperuniformity in boundary-driven open quantum chains.

PubMed

Carollo, Federico; Garrahan, Juan P; Lesanovsky, Igor; Pérez-Espigares, Carlos

2017-11-01

We consider a class of either fermionic or bosonic noninteracting open quantum chains driven by dissipative interactions at the boundaries and study the interplay of coherent transport and dissipative processes, such as bulk dephasing and diffusion. Starting from the microscopic formulation, we show that the dynamics on large scales can be described in terms of fluctuating hydrodynamics. This is an important simplification as it allows us to apply the methods of macroscopic fluctuation theory to compute the large deviation (LD) statistics of time-integrated currents. In particular, this permits us to show that fermionic open chains display a third-order dynamical phase transition in LD functions. We show that this transition is manifested in a singular change in the structure of trajectories: while typical trajectories are diffusive, rare trajectories associated with atypical currents are ballistic and hyperuniform in their spatial structure. We confirm these results by numerically simulating ensembles of rare trajectories via the cloning method, and by exact numerical diagonalization of the microscopic quantum generator.

Geometric structure and information change in phase transitions

NASA Astrophysics Data System (ADS)

Kim, Eun-jin; Hollerbach, Rainer

2017-06-01

We propose a toy model for a cyclic order-disorder transition and introduce a geometric methodology to understand stochastic processes involved in transitions. Specifically, our model consists of a pair of forward and backward processes (FPs and BPs) for the emergence and disappearance of a structure in a stochastic environment. We calculate time-dependent probability density functions (PDFs) and the information length L , which is the total number of different states that a system undergoes during the transition. Time-dependent PDFs during transient relaxation exhibit strikingly different behavior in FPs and BPs. In particular, FPs driven by instability undergo the broadening of the PDF with a large increase in fluctuations before the transition to the ordered state accompanied by narrowing the PDF width. During this stage, we identify an interesting geodesic solution accompanied by the self-regulation between the growth and nonlinear damping where the time scale τ of information change is constant in time, independent of the strength of the stochastic noise. In comparison, BPs are mainly driven by the macroscopic motion due to the movement of the PDF peak. The total information length L between initial and final states is much larger in BPs than in FPs, increasing linearly with the deviation γ of a control parameter from the critical state in BPs while increasing logarithmically with γ in FPs. L scales as |lnD | and D-1 /2 in FPs and BPs, respectively, where D measures the strength of the stochastic forcing. These differing scalings with γ and D suggest a great utility of L in capturing different underlying processes, specifically, diffusion vs advection in phase transition by geometry. We discuss physical origins of these scalings and comment on implications of our results for bistable systems undergoing repeated order-disorder transitions (e.g., fitness).

Geometric structure and information change in phase transitions.

PubMed

Kim, Eun-Jin; Hollerbach, Rainer

2017-06-01

We propose a toy model for a cyclic order-disorder transition and introduce a geometric methodology to understand stochastic processes involved in transitions. Specifically, our model consists of a pair of forward and backward processes (FPs and BPs) for the emergence and disappearance of a structure in a stochastic environment. We calculate time-dependent probability density functions (PDFs) and the information length L, which is the total number of different states that a system undergoes during the transition. Time-dependent PDFs during transient relaxation exhibit strikingly different behavior in FPs and BPs. In particular, FPs driven by instability undergo the broadening of the PDF with a large increase in fluctuations before the transition to the ordered state accompanied by narrowing the PDF width. During this stage, we identify an interesting geodesic solution accompanied by the self-regulation between the growth and nonlinear damping where the time scale τ of information change is constant in time, independent of the strength of the stochastic noise. In comparison, BPs are mainly driven by the macroscopic motion due to the movement of the PDF peak. The total information length L between initial and final states is much larger in BPs than in FPs, increasing linearly with the deviation γ of a control parameter from the critical state in BPs while increasing logarithmically with γ in FPs. L scales as |lnD| and D^{-1/2} in FPs and BPs, respectively, where D measures the strength of the stochastic forcing. These differing scalings with γ and D suggest a great utility of L in capturing different underlying processes, specifically, diffusion vs advection in phase transition by geometry. We discuss physical origins of these scalings and comment on implications of our results for bistable systems undergoing repeated order-disorder transitions (e.g., fitness).

Real-time observation of fluctuations in a driven-dissipative quantum many-body system undergoing a phase transition

NASA Astrophysics Data System (ADS)

Donner, Tobias

2015-03-01

A Bose-Einstein condensate whose motional degrees of freedom are coupled to a high-finesse optical cavity via a transverse pump beam constitutes a dissipative quantum many-body system with long range interactions. These interactions can induce a structural phase transition from a flat to a density-modulated state. The transverse pump field simultaneously represents a probe of the atomic density via cavity- enhanced Bragg scattering. By spectrally analyzing the light field leaking out of the cavity, we measure non-destructively the dynamic structure factor of the fluctuating atomic density while the system undergoes the phase transition. An observed asymmetry in the dynamic structure factor is attributed to the coupling to dissipative baths. Critical exponents for both sides of the phase transition can be extracted from the data. We further discuss our progress in adding strong short-range interactions to this system, in order to explore Bose-Hubbard physics with cavity-mediated long-range interactions and self-organization in lower dimensions.

Predicting a new phase (T'') of two-dimensional transition metal di-chalcogenides and strain-controlled topological phase transition

NASA Astrophysics Data System (ADS)

Ma, Fengxian; Gao, Guoping; Jiao, Yalong; Gu, Yuantong; Bilic, Ante; Zhang, Haijun; Chen, Zhongfang; Du, Aijun

2016-02-01

Single layered transition metal dichalcogenides have attracted tremendous research interest due to their structural phase diversities. By using a global optimization approach, we have discovered a new phase of transition metal dichalcogenides (labelled as T''), which is confirmed to be energetically, dynamically and kinetically stable by our first-principles calculations. The new T'' MoS2 phase exhibits an intrinsic quantum spin Hall (QSH) effect with a nontrivial gap as large as 0.42 eV, suggesting that a two-dimensional (2D) topological insulator can be achieved at room temperature. Most interestingly, there is a topological phase transition simply driven by a small tensile strain of up to 2%. Furthermore, all the known MX2 (M = Mo or W; X = S, Se or Te) monolayers in the new T'' phase unambiguously display similar band topologies and strain controlled topological phase transitions. Our findings greatly enrich the 2D families of transition metal dichalcogenides and offer a feasible way to control the electronic states of 2D topological insulators for the fabrication of high-speed spintronics devices.Single layered transition metal dichalcogenides have attracted tremendous research interest due to their structural phase diversities. By using a global optimization approach, we have discovered a new phase of transition metal dichalcogenides (labelled as T''), which is confirmed to be energetically, dynamically and kinetically stable by our first-principles calculations. The new T'' MoS2 phase exhibits an intrinsic quantum spin Hall (QSH) effect with a nontrivial gap as large as 0.42 eV, suggesting that a two-dimensional (2D) topological insulator can be achieved at room temperature. Most interestingly, there is a topological phase transition simply driven by a small tensile strain of up to 2%. Furthermore, all the known MX2 (M = Mo or W; X = S, Se or Te) monolayers in the new T'' phase unambiguously display similar band topologies and strain controlled topological phase transitions. Our findings greatly enrich the 2D families of transition metal dichalcogenides and offer a feasible way to control the electronic states of 2D topological insulators for the fabrication of high-speed spintronics devices. Electronic supplementary information (ESI) available: Detailed computational method; structural data of T'' MoS2; DOS of the T'' MoS2 phase under different strains; orbital energy of T'' MoS2 under different strains; electronic structures for all other five MX2 in the T'' phase; edge states of T'' MoS2. See DOI: 10.1039/c5nr07715j

Microscopic origin of magnetism and magnetic interactions in ferropnictides

NASA Astrophysics Data System (ADS)

Johannes, M. D.; Mazin, I. I.

2009-06-01

One year after their initial discovery, two schools of thought have crystallized regarding the electronic structure and magnetic properties of ferropnictide systems. One postulates that these are itinerant weakly correlated metallic systems that become magnetic by virtue of spin-Peierls-type transition due to near nesting between the hole and the electron Fermi-surface pockets. The other argues that these materials are strongly or at least moderately correlated and the electrons are considerably localized and close to a Mott-Hubbard transition, with the local magnetic moments interacting via short-range superexchange. In this Rapid Communication we argue that neither picture is fully correct. The systems are moderately correlated but with correlations driven by Hund’s rule coupling rather than by the on-site Hubbard repulsion. The iron moments are largely local, driven by Hund’s intra-atomic exchange. Superexchange is not operative, and the interactions between the Fe moments are considerably long range and driven mostly by one-electron energies of all occupied states.

Simultaneous breaking of lattice symmetry and spin frustration in triangular lattice antiferromagnet CuFeO2

NASA Astrophysics Data System (ADS)

Ren, Y.; Ye, F.; Huang, Q.; Fernandez-Baca, J. A.; Dai, Pengcheng; Lynn, J. W.; Kimura, T.

2006-03-01

We use high resolution synchrotron X-ray and neutron diffraction to study the geometrically frustrated triangular lattice antiferromagnet (TLA) CuFeO2. We show that the occurrence of the two magnetic transitions, at 14 K and 11 K, respectively is accompanied simultaneously by a second-and first- order structural phase transitions from a hexagonal structure to a monoclinic form. This is the first observation of two successive spin-driven structural transitions directly coupled with incommensurate and commensurate magnetic orderings in frustrated TLA systems. This work is supported by the U. S. NSF DMR-0453804 and DOE Nos. DE-FG02-05ER46202 and DE-AC05-00OR22725 with UT/Battelle LLC. Use of the Advanced Photon Source was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. W-31-109-Eng-38.

Metal-insulator transition in NiS2-xSex

NASA Astrophysics Data System (ADS)

Kuneš, J.; Baldassarre, L.; Schächner, B.; Rabia, K.; Kuntscher, C. A.; Korotin, Dm. M.; Anisimov, V. I.; McLeod, J. A.; Kurmaev, E. Z.; Moewes, A.

2010-01-01

The origin of the gap in NiS2 as well as the pressure- and doping-induced metal-insulator transition in the NiS2-xSex solid solutions are investigated both theoretically using the first-principles band structures combined with the dynamical mean-field approximation for the electronic correlations and experimentally by means of infrared and x-ray absorption spectroscopies. The bonding-antibonding splitting in the S-S (Se-Se) dimer is identified as the main parameter controlling the size of the charge gap. The implications for the metal-insulator transition driven by pressure and Se doping are discussed.

Evidence for photo-induced monoclinic metallic VO{sub 2} under high pressure

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

Hsieh, Wen-Pin, E-mail: wphsieh@stanford.edu; Mao, Wendy L.; Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305

2014-01-13

We combine ultrafast pump-probe spectroscopy with a diamond-anvil cell to decouple the insulator-metal electronic transition from the lattice symmetry changing structural transition in the archetypal strongly correlated material vanadium dioxide. Coherent phonon spectroscopy enables tracking of the photo-excited phonon vibrational frequencies of the low temperature, monoclinic (M{sub 1})-insulating phase that transforms into the metallic, tetragonal rutile structured phase at high temperature or via non-thermal photo-excitations. We find that in contrast with ambient pressure experiments where strong photo-excitation promptly induces the electronic transition along with changes in the lattice symmetry, at high pressure, the coherent phonons of the monoclinic (M{sub 1})more » phase are still clearly observed upon the photo-driven phase transition to a metallic state. These results demonstrate the possibility of synthesizing and studying transient phases under extreme conditions.« less

ISS-Experiments of Columnar-to-Equiaxed Transition in Solidification Processing

NASA Technical Reports Server (NTRS)

Sturz, Laszlo; Zimmermann, Gerhard; Gandin, Charles, Andre; Billia, Bernard; Magelinck, Nathalie; Nguyen-Thi, Henry; Browne, David John; Mirihanage, Wajira U.; Voss, Daniela; Beckermann, Christoph;

Loop-driven conformational transition between the alternative and collapsed form of prethrombin-2: targeted molecular dynamics study.

PubMed

Wu, Sangwook

2017-01-01

Two distinct crystal structures of prethrombin-2, the alternative and collapsed forms, are elucidated by X-ray crystallogrphy. We analyzed the conformational transition from the alternative to the collapsed form employing targeted molecular dynamics (TMD) simulation. Despite small RMSD difference in the two X-ray crystal structures, some hydrophobic residues (W60d, W148, W215, and F227) show a significant difference between the two conformations. TMD simulation shows that the four hydrophobic residues undergo concerted movement from dimer to trimer transition via tetramer state in the conformational change from the alternative to the collapsed form. We reveal that the concerted movement of the four hydrophobic residues is controlled by movement of specific loop regions behind. In this paper, we propose a sequential scenario for the conformational transition from the alternative form to the collapsed form, which is partially supported by the mutant W148A simulation.

Floquet spin states in graphene under ac-driven spin-orbit interaction

NASA Astrophysics Data System (ADS)

López, A.; Sun, Z. Z.; Schliemann, J.

2012-05-01

We study the role of periodically driven time-dependent Rashba spin-orbit coupling (RSOC) on a monolayer graphene sample. After recasting the originally 4×4 system of dynamical equations as two time-reversal related two-level problems, the quasienergy spectrum and the related dynamics are investigated via various techniques and approximations. In the static case, the system is gapped at the Dirac point. The rotating wave approximation (RWA) applied to the driven system unphysically preserves this feature, while the Magnus-Floquet approach as well as a numerically exact evaluation of the Floquet equation show that this gap is dynamically closed. In addition, a sizable oscillating pattern of the out-of-plane spin polarization is found in the driven case for states that are completely unpolarized in the static limit. Evaluation of the autocorrelation function shows that the original uniform interference pattern corresponding to time-independent RSOC gets distorted. The resulting structure can be qualitatively explained as a consequence of the transitions induced by the ac driving among the static eigenstates, i.e., these transitions modulate the relative phases that add up to give the quantum revivals of the autocorrelation function. Contrary to the static case, in the driven scenario, quantum revivals (suppressions) are correlated to spin-up (down) phases.

Elasticity and Inverse Temperature Transition in Elastin

DOE PAGES

Perticaroli, Stefania; Ehlers, Georg; Jalarvo, Niina; ...

2015-09-22

Structurally, elastin is protein and biomaterial that provides elasticity and resilience to a range of tissues. This work provides insights into the elastic properties of elastin and its peculiar inverse temperature transition (ITT). These features are dependent on hydration of elastin and are driven by a similar mechanism of hydrophobic collapse to an entropically favorable state. Moreover, when using neutron scattering, we quantify the changes in the geometry of molecular motions above and below the transition temperature, showing a reduction in the displacement of water-induced motions upon hydrophobic collapse at the ITT. Finally, we measured the collective vibrations of elastinmore » gels as a function of elongation, revealing no changes in the spectral features associated with local rigidity and secondary structure, in agreement with the entropic origin of elasticity.« less

Controlled electron doping into metallic atomic wires: Si(111)4×1-In

NASA Astrophysics Data System (ADS)

Morikawa, Harumo; Hwang, C. C.; Yeom, Han Woong

2010-02-01

We demonstrate the controllable electron doping into metallic atomic wires, indium wires self-assembled on the Si(111) surface, which feature one-dimensional (1D) band structure and temperature-driven metal-insulator transition. The electron filling of 1D metallic bands is systematically increased by alkali-metal adsorption, which, in turn, tunes the macroscopic property, that is, suppresses the metal-insulator transition. On the other hand, the dopant atoms induce a local lattice distortion without a band-gap opening, leading to a microscopic phase separation on the surface. The distinct bifunctional, electronic and structural, roles of dopants in different length scales are thus disclosed.

Dimensionality-driven insulator–metal transition in A-site excess non-stoichiometric perovskites

PubMed Central

Wang, Zhongchang; Okude, Masaki; Saito, Mitsuhiro; Tsukimoto, Susumu; Ohtomo, Akira; Tsukada, Masaru; Kawasaki, Masashi; Ikuhara, Yuichi

2010-01-01

Coaxing correlated materials to the proximity of the insulator–metal transition region, where electronic wavefunctions transform from localized to itinerant, is currently the subject of intensive research because of the hopes it raises for technological applications and also for its fundamental scientific significance. In general, this tuning is achieved by either chemical doping to introduce charge carriers, or external stimuli to lower the ratio of Coulomb repulsion to bandwidth. In this study, we combine experiment and theory to show that the transition from well-localized insulating states to metallicity in a Ruddlesden-Popper series, La0.5Srn+1−0.5TinO3n+1, is driven by intercalating an intrinsically insulating SrTiO3 unit, in structural terms, by dimensionality n. This unconventional strategy, which can be understood upon a complex interplay between electron–phonon coupling and electron correlations, opens up a new avenue to obtain metallicity or even superconductivity in oxide superlattices that are normally expected to be insulators. PMID:21045824

The nature of the globular- to fibrous-actin transition.

PubMed

Oda, Toshiro; Iwasa, Mitsusada; Aihara, Tomoki; Maéda, Yuichiro; Narita, Akihiro

2009-01-22

Actin plays crucial parts in cell motility through a dynamic process driven by polymerization and depolymerization, that is, the globular (G) to fibrous (F) actin transition. Although our knowledge about the actin-based cellular functions and the molecules that regulate the G- to F-actin transition is growing, the structural aspects of the transition remain enigmatic. We created a model of F-actin using X-ray fibre diffraction intensities obtained from well oriented sols of rabbit skeletal muscle F-actin to 3.3 A in the radial direction and 5.6 A along the equator. Here we show that the G- to F-actin conformational transition is a simple relative rotation of the two major domains by about 20 degrees. As a result of the domain rotation, the actin molecule in the filament is flat. The flat form is essential for the formation of stable, helical F-actin. Our F-actin structure model provides the basis for understanding actin polymerization as well as its molecular interactions with actin-binding proteins.

Computational and Theoretical Investigations of Strongly Correlated Fermions in Optical Lattices

DTIC Science & Technology

2013-08-29

and two-particle spectral functions across the disorder - driven superconductor - insulator transition". 22. Invited speaker, \\Fermions in Optical...energy gaps across the disorder - driven superconductor - insulator transition", October 7, 2010, Harvard. 27. Seminar on \\Probing Quantum Phases of...Perimeter Institute, November 14, 2011. 37. Seminar on \\Single and two-particle energy gaps across the disorder - driven superconductor - insulator transition

Chilean Universities in the Transition to a Market-Driven Policy Regime

ERIC Educational Resources Information Center

Katz, Jorge; Spence, Randy

2009-01-01

This paper briefly reviews the historical development of the university system in Chile, and describes the current structure of funding, supply and demand for tertiary education, research and university services. Both public and private universities in Chile have expanded and restructured, access to tertiary education has improved, and…

Context-Driven Entrepreneurial Education in Vocational Schools

ERIC Educational Resources Information Center

Sandirasegarane, Sharmila; Sutermaster, Staci; Gill, Alyssa; Volz, Jennifer; Mehta, Khanjan

2016-01-01

Vocational Education and Training (VET) is offered throughout the world to students of various educational backgrounds and career aspirations in an effort to create a skilled workforce. The structure of VET varies greatly across different fields and countries with high-growth, low-growth, and transitional economies. However, a common critique of…

Avalanche correlations in the martensitic transition of a Cu-Zn-Al shape memory alloy: analysis of acoustic emission and calorimetry.

PubMed

Baró, Jordi; Martín-Olalla, José-María; Romero, Francisco Javier; Gallardo, María Carmen; Salje, Ekhard K H; Vives, Eduard; Planes, Antoni

2014-03-26

The existence of temporal correlations during the intermittent dynamics of a thermally driven structural phase transition is studied in a Cu-Zn-Al alloy. The sequence of avalanches is observed by means of two techniques: acoustic emission and high sensitivity calorimetry. Both methods reveal the existence of event clustering in a way that is equivalent to the Omori correlations between aftershocks in earthquakes as are commonly used in seismology.

Condensation of helium in aerogel and athermal dynamics of the random-field Ising model.

PubMed

Aubry, Geoffroy J; Bonnet, Fabien; Melich, Mathieu; Guyon, Laurent; Spathis, Panayotis; Despetis, Florence; Wolf, Pierre-Etienne

2014-08-22

High resolution measurements reveal that condensation isotherms of (4)He in high porosity silica aerogel become discontinuous below a critical temperature. We show that this behavior does not correspond to an equilibrium phase transition modified by the disorder induced by the aerogel structure, but to the disorder-driven critical point predicted for the athermal out-of-equilibrium dynamics of the random-field Ising model. Our results evidence the key role of nonequilibrium effects in the phase transitions of disordered systems.

Anomalous metastability in a temperature-driven transition

NASA Astrophysics Data System (ADS)

Ibáñez Berganza, M.; Coletti, P.; Petri, A.

2014-06-01

The Langer theory of metastability provides a description of the lifetime and properties of the metastable phase of the Ising model field-driven transition, describing the magnetic-field-driven transition in ferromagnets and the chemical-potential-driven transition of fluids. An immediate further step is to apply it to the study of a transition driven by the temperature, as the one exhibited by the two-dimensional Potts model. For this model, a study based on the analytical continuation of the free energy (Meunier J. L. and Morel A., Eur. Phys. J. B, 13 (2000) 341) predicts the anomalous vanishing of the metastable temperature range in the large-system-size limit, an issue that has been controversial since the eighties. By a GPU algorithm we compare the Monte Carlo dynamics with the theory. For temperatures close to the transition we obtain agreement and characterize the dependence on the system size, which is essentially different with respect to the Ising case. For smaller temperatures, we observe the onset of stationary states with non-Boltzmann statistics, not predicted by the theory.

Coordination control of flexible manufacturing systems

NASA Astrophysics Data System (ADS)

Menon, Satheesh R.

One of the first attempts was made to develop a model driven system for coordination control of Flexible Manufacturing Systems (FMS). The structure and activities of the FMS are modeled using a colored Petri Net based system. This approach has the advantage of being able to model the concurrency inherent in the system. It provides a method for encoding the system state, state transitions and the feasible transitions at any given state. Further structural analysis (for detecting conflicting actions, deadlocks which might occur during operation, etc.) can be performed. The problem is also addressed of implementing and testing the behavior of existing dynamic scheduling approaches in simulations of realistic situations. A simulation architecture was proposed and performance evaluation was carried out for establishing the correctness of the model, stability of the system from a structural (deadlocks) and temporal (boundedness of backlogs) points of view, and for collection of statistics for performance measures such as machine and robot utilizations, average wait times and idle times of resources. A real-time implementation architecture for the coordination controller was also developed and implemented in a software simulated environment. Given the current technology of FMS control, the model-driven colored Petri net-based approach promises to develop a very flexible control environment.

Reversible switching between pressure-induced amorphization and thermal-driven recrystallization in VO2(B) nanosheets

PubMed Central

Wang, Yonggang; Zhu, Jinlong; Yang, Wenge; Wen, Ting; Pravica, Michael; Liu, Zhenxian; Hou, Mingqiang; Fei, Yingwei; Kang, Lei; Lin, Zheshuai; Jin, Changqing; Zhao, Yusheng

2016-01-01

Pressure-induced amorphization (PIA) and thermal-driven recrystallization have been observed in many crystalline materials. However, controllable switching between PIA and a metastable phase has not been described yet, due to the challenge to establish feasible switching methods to control the pressure and temperature precisely. Here, we demonstrate a reversible switching between PIA and thermally-driven recrystallization of VO2(B) nanosheets. Comprehensive in situ experiments are performed to establish the precise conditions of the reversible phase transformations, which are normally hindered but occur with stimuli beyond the energy barrier. Spectral evidence and theoretical calculations reveal the pressure–structure relationship and the role of flexible VOx polyhedra in the structural switching process. Anomalous resistivity evolution and the participation of spin in the reversible phase transition are observed for the first time. Our findings have significant implications for the design of phase switching devices and the exploration of hidden amorphous materials. PMID:27426219

Reversible switching between pressure-induced amorphization and thermal-driven recrystallization in VO2(B) nanosheets.

PubMed

Wang, Yonggang; Zhu, Jinlong; Yang, Wenge; Wen, Ting; Pravica, Michael; Liu, Zhenxian; Hou, Mingqiang; Fei, Yingwei; Kang, Lei; Lin, Zheshuai; Jin, Changqing; Zhao, Yusheng

2016-07-18

Pressure-induced amorphization (PIA) and thermal-driven recrystallization have been observed in many crystalline materials. However, controllable switching between PIA and a metastable phase has not been described yet, due to the challenge to establish feasible switching methods to control the pressure and temperature precisely. Here, we demonstrate a reversible switching between PIA and thermally-driven recrystallization of VO2(B) nanosheets. Comprehensive in situ experiments are performed to establish the precise conditions of the reversible phase transformations, which are normally hindered but occur with stimuli beyond the energy barrier. Spectral evidence and theoretical calculations reveal the pressure-structure relationship and the role of flexible VOx polyhedra in the structural switching process. Anomalous resistivity evolution and the participation of spin in the reversible phase transition are observed for the first time. Our findings have significant implications for the design of phase switching devices and the exploration of hidden amorphous materials.

Mechanosensitive channels in bacteria as membrane tension reporters

NASA Technical Reports Server (NTRS)

Sukharev, S.

1999-01-01

The purpose of this short review is to discuss recent data on the molecular structure and mechanism of gating of MscL, a mechanosensitive channel of large conductance from Escherichia coli. MscL is the first isolated molecule shown to convert mechanical stress of the membrane into a simple response, the opening of a large aqueous pore. The functional complex appears to be a stable homo-pentamer of 15-kDa subunits, the gating transitions in which are driven by stretch forces conveyed through the lipid bilayer. We have measured the open probability of MscL and the kinetics of transitions as a function of membrane tension. The parameters extracted from the single-channel current recordings and dose-response curves such as the energy difference between the closed, open, and intermediate conducting states, and the transition-related changes in protein dimensions suggest a large conformational rearrangement of the channel complex. The estimations show that in native conditions MscL openings could be driven primarily by forces of osmotic nature. The thermodynamic and spatial parameters reasonably correlate with the available data on the structure of a single MscL subunit and multimeric organization of the complex. Combined with the functional analysis of mutations, these data give grounds to hypotheses on the nature of the channel mechanosensitivity.

Characterizing Urban Household Waste Generation and Metabolism Considering Community Stratification in a Rapid Urbanizing Area of China

PubMed Central

Xiao, Lishan; Lin, Tao; Chen, Shaohua; Zhang, Guoqin; Ye, Zhilong; Yu, Zhaowu

2015-01-01

The relationship between social stratification and municipal solid waste generation remains uncertain under current rapid urbanization. Based on a multi-object spatial sampling technique, we selected 191 households in a rapidly urbanizing area of Xiamen, China. The selected communities were classified into three types: work-unit, transitional, and commercial communities in the context of housing policy reform in China. Field survey data were used to characterize household waste generation patterns considering community stratification. Our results revealed a disparity in waste generation profiles among different households. The three community types differed with respect to family income, living area, religious affiliation, and homeowner occupation. Income, family structure, and lifestyle caused significant differences in waste generation among work-unit, transitional, and commercial communities, respectively. Urban waste generation patterns are expected to evolve due to accelerating urbanization and associated community transition. A multi-scale integrated analysis of societal and ecosystem metabolism approach was applied to waste metabolism linking it to particular socioeconomic conditions that influence material flows and their evolution. Waste metabolism, both pace and density, was highest for family structure driven patterns, followed by lifestyle and income driven. The results will guide community-specific management policies in rapidly urbanizing areas. PMID:26690056

Investigating rare events with nonequilibrium work measurements. I. Nonequilibrium transition path probabilities

NASA Astrophysics Data System (ADS)

Moradi, Mahmoud; Sagui, Celeste; Roland, Christopher

2014-01-01

We have developed a formalism for investigating transition pathways and transition probabilities for rare events in biomolecular systems. In this paper, we set the theoretical framework for employing nonequilibrium work relations to estimate the relative reaction rates associated with different classes of transition pathways. Particularly, we derive an extension of Crook's transient fluctuation theorem, which relates the relative transition rates of driven systems in the forward and reverse directions, and allows for the calculation of these relative rates using work measurements (e.g., in Steered Molecular Dynamics). The formalism presented here can be combined with Transition Path Theory to relate the equilibrium and driven transition rates. The usefulness of this framework is illustrated by means of a Gaussian model and a driven proline dimer.

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

Ding, Yang; Yang, Liuxiang; Chen, Cheng-Chien

The spin-orbit Mott insulator Sr 3Ir 2O 7 provides a fascinating playground to explore insulator-metal transition driven by intertwined charge, spin, and lattice degrees of freedom. Here, we report high-pressure electric resistance and resonant inelastic x-ray scattering measurements on single-crystal Sr 3Ir 2O 7 up to 63-65 GPa at 300 K. The material becomes a confined metal at 59.5 GPa, showing metallicity in the ab plane but an insulating behavior along the c axis. Such an unusual phenomenon resembles the strange metal phase in cuprate superconductors. Since there is no sign of the collapse of spin-orbit or Coulomb interactions inmore » x-ray measurements, this novel insulator-metal transition is potentially driven by a first-order structural change at nearby pressures. Our discovery points to a new approach for synthesizing functional materials.« less

Exploring the energy landscape of resistive switching in antiferromagnetic S r3I r2O7

NASA Astrophysics Data System (ADS)

Williamson, Morgan; Shen, Shida; Cao, Gang; Zhou, Jianshi; Goodenough, John B.; Tsoi, Maxim

2018-04-01

We study the resistive switching triggered by an applied electrical bias in the antiferromagnetic Mott insulator S r3I r2O7 . The switching was previously associated with an electric-field-driven structural transition. Here we use time-resolved measurements to probe the thermal activation behavior of the switching process and acquire information about the energy barrier associated with the transition. We quantify the changes in the energy-barrier height with respect to the applied bias and find a linear decrease of the barrier with increasing bias. Our observations support the potential of antiferromagnetic transition-metal oxides for spintronic applications.

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

Yeager, John David; Watkins, Erik Benjamin; Duque, Amanda Lynn

Thermal ignition via self-heating (cook-off) of cyclotetramethylene-tetranitramine (HMX)-containing plastic-bonded explosives (PBXs) is driven by the β → δ phase transition in the HMX, which is affected if not dominated by microstructure. Here, we studied the HMX-binder interface and phase transition for several variations of PBX 9404 (HMX with plasticized nitrocellulose [NC] binder). Neutron reflectometry was used to examine the interface under several conditions—pristine, after aging, and after thermal treatment. The initial interfacial structure depended on the plasticizer, but the interface homogenized over time. Thermal and optical analyses showed that all formulated materials had higher transition temperatures than neat HMX. Thismore » effect increased with NC content.« less

Hybridization wave as the cause of the metal-insulator transition in rare earth nickelates

NASA Astrophysics Data System (ADS)

Park, Hyowon; Marianetti, Chris A.; Millis, Andrew J.

2012-02-01

The metal-insulator transition driven by varying rare earth (Re) ion in ReNiO3 has been a longstanding challenge to materials theory. Experimental evidence suggesting charge order is seemingly incompatible with the strong Mott-Hubbard correlations characteristic of transition metals. We present density functional, Hartree-Fock and Dynamical Mean field calculations showing that the origin of the insulating phase is a hybridization wave, in which a two sublattice ordering of the oxygen breathing mode produces two Ni sites with almost identical Ni d-charge densities but very different magnetic moments and other properties. The high temperature crystal structure associated with smaller Re ions such as Lu is shown to be more susceptible to the distortion than the high temperature structure associated with larger Re ions such as La.

Strong cooperative coupling of pressure-induced magnetic order and nematicity in FeSe

DOE PAGES

Kothapalli, K.; Bohmer, A. E.; Jayasekara, W. T.; ...

2016-09-01

A hallmark of the iron-based superconductors is the strong coupling between magnetic, structural and electronic degrees of freedom. However, a universal picture of the normal state properties of these compounds has been confounded by recent investigations of FeSe where the nematic (structural) and magnetic transitions appear to be decoupled. Here, using synchrotron-based high-energy x-ray diffraction and time-domain Mossbauer spectroscopy, we show that nematicity and magnetism in FeSe under applied pressure are indeed strongly coupled. Distinct structural and magnetic transitions are observed for pressures between 1.0 and 1.7 GPa and merge into a single first-order transition for pressures ≳1.7 GPa, reminiscentmore » of what has been found for the evolution of these transitions in the prototypical system Ba(Fe 1–xCo x) 2As 2. Lastly, our results are consistent with a spin-driven mechanism for nematic order in FeSe and provide an important step towards a universal description of the normal state properties of the iron-based superconductors.« less

The transition from natural convection to thermomagnetic convection of a magnetic fluid in a non-uniform magnetic field

NASA Astrophysics Data System (ADS)

Szabo, Peter S. B.; Früh, Wolf-Gerrit

2018-02-01

Magnetic fluid flow and heat transfer by natural and thermomagnetic convection was studied numerically in a square enclosure. The aim was to investigate the transition from natural convection to thermomagnetic convection by exploring situations where buoyancy and the Kelvin body force would be opposing each other such that the magnetic effects would in some cases be the dominant factor throughout the domain and in other cases only in a part of the fluid. The numerical model coupled the solution of the magnetostatic field equation with the heat and fluid flow equations to simulate the fluid flow under a realistic magnetic field generated by a permanent magnet. The results suggest that the domain of influence over the flow field is largely aligned with the domain of dominance of the respective driving force. The result is that the transition from a single buoyancy-driven convection cell to a single thermomagnetically driven cell is via a two-cell structure and that the local effect on the flow field leads to a global effect on the heat transfer with a minimum of the Nusselt number in the transition region.

Topological Classification of Crystalline Insulators through Band Structure Combinatorics

NASA Astrophysics Data System (ADS)

Kruthoff, Jorrit; de Boer, Jan; van Wezel, Jasper; Kane, Charles L.; Slager, Robert-Jan

2017-10-01

We present a method for efficiently enumerating all allowed, topologically distinct, electronic band structures within a given crystal structure in all physically relevant dimensions. The algorithm applies to crystals without time-reversal, particle-hole, chiral, or any other anticommuting or anti-unitary symmetries. The results presented match the mathematical structure underlying the topological classification of these crystals in terms of K -theory and therefore elucidate this abstract mathematical framework from a simple combinatorial perspective. Using a straightforward counting procedure, we classify all allowed topological phases of spinless particles in crystals in class A . Employing this classification, we study transitions between topological phases within class A that are driven by band inversions at high-symmetry points in the first Brillouin zone. This enables us to list all possible types of phase transitions within a given crystal structure and to identify whether or not they give rise to intermediate Weyl semimetallic phases.

Kondo interactions from band reconstruction in YbInCu 4

DOE PAGES

Jarrige, I.; Kotani, A.; Yamaoka, H.; ...

2015-03-27

We combine resonant inelastic X-ray scattering (RIXS) and model calculations in the Kondo lattice compound YbInCu₄, a system characterized by a dramatic increase in Kondo temperature and associated valence fluctuations below a first-order valence transition at T≃42 K. In this study, the bulk-sensitive, element-specific, and valence-projected charge excitation spectra reveal an unusual quasi-gap in the Yb-derived state density which drives an instability of the electronic structure and renormalizes the low-energy effective Hamiltonian at the transition. Our results provide long-sought experimental evidence for a link between temperature-driven changes in the low-energy Kondo scale and the higher-energy electronic structure of this system.

Optical absorption in planar graphene superlattice: The role of structural parameters

NASA Astrophysics Data System (ADS)

Azadi, L.; Shojaei, S.

2018-04-01

We theoretically studied the optically driven interband transitions in a planar graphene superlattices (PGSL) formed by patterning graphene sheet on laterally hetrostructured substrate as Sio2/hBN. A tunable optical transitions between minibands is observed based on engineering structural parameters. We derive analytically expression for optical absorption from two-band model. Considerable optical absorption is obtained for different ratios between widths of heterostructured substrate and is explained analytically from the view point of wavefunction engineering and miniband dispersion, in details. The role of different statuses of polarization as circular and linear are considered. Our study paves a way toward the control of optical properties of PGSLs to be implemented in optoelectronics devices.

Nanoscale interfacial defect shedding in a growing nematic droplet.

PubMed

Gurevich, Sebastian; Provatas, Nikolas; Rey, Alejandro

2017-08-01

Interfacial defect shedding is the most recent known mechanism for defect formation in a thermally driven isotropic-to-nematic phase transition. It manifests in nematic-isotropic interfaces going through an anchoring switch. Numerical computations in planar geometry established that a growing nematic droplet can undergo interfacial defect shedding, nucleating interfacial defect structures that shed into the bulk as +1/2 point defects. By extending the study of interfacial defect shedding in a growing nematic droplet to larger length and time scales, and to three dimensions, we unveil an oscillatory growth mode involving shape and anchoring transitions that results in a controllable regular distributions of point defects in planar geometry, and complex structures of disclination lines in three dimensions.

Molybdenum polysulfide chalcogels as high-capacity, anion-redox-driven electrode materials for Li-ion batteries

DOE PAGES

Doan-Nguyen, Vicky V. T.; Subrahmanyam, Kota S.; Butala, Megan M.; ...

2016-11-09

Sulfur cathodes in conversion reaction batteries offer high gravimetric capacity but suffer from parasitic polysulfide shuttling. We demonstrate here that transition metal chalcogels of approximate formula MoS 3.4 achieve a high gravimetric capacity close to 600 mAh g –1 (close to 1000 mAh g –1 on a sulfur basis) as electrode materials for lithium-ion batteries. Transition metal chalcogels are amorphous and comprise polysulfide chains connected by inorganic linkers. The linkers appear to act as a “glue” in the electrode to prevent polysulfide shuttling. The Mo chalcogels function as electrodes in carbonate- and ether-based electrolytes, which further provides evidence of polysulfidemore » solubility not being a limiting issue. We employ X-ray spectroscopy and operando pair distribution function techniques to elucidate the structural evolution of the electrode. Raman and X-ray photoelectron spectroscopy track the chemical moieties that arise during the anion-redox-driven processes. As a result, we find the redox state of Mo remains unchanged across the electrochemical cycling and, correspondingly, the redox is anion-driven.« less

Structural, vibrational, and electrical properties of 1 T -TiT e2 under hydrostatic pressure: Experiments and theory

NASA Astrophysics Data System (ADS)

Rajaji, V.; Dutta, Utpal; Sreeparvathy, P. C.; Sarma, Saurav Ch.; Sorb, Y. A.; Joseph, B.; Sahoo, Subodha; Peter, Sebastian C.; Kanchana, V.; Narayana, Chandrabhas

2018-02-01

We report the structural, vibrational, and electrical transport properties up to ˜16 GPa of 1 T -TiT e2 , a prominent layered 2D system. We clearly show signatures of two isostructural transitions at ˜2 GPa and ˜4 GPa obtained from the minima in c /a ratio concomitant with the phonon linewidth anomalies of Eg and A1 g modes around the same pressures, providing a strong indication of unusual electron-phonon coupling associated with these transitions. Resistance measurements present nonlinear behavior over similar pressure ranges shedding light on the electronic origin of these pressure-driven isostructural transitions. These multiple indirect signatures of an electronic transition at ˜2 GPa and ˜4 GPa are discussed in connection with the recent theoretical proposal for 1 T -TiT e2 and also the possibility of an electronic topological transition from our electronic Fermi surface calculations. Between 4 GPa and ˜8 GPa , the c /a ratio shows a plateau suggesting a transformation from an anisotropic 2D layer to a quasi-3D crystal network. First-principles calculations suggest that the 2D to quasi-3D evolution without any structural phase transitions is mainly due to the increased interlayer Te-Te interactions (bridging) via the charge density overlap. In addition, we observed a first-order structural phase transition from the trigonal (P 3 ¯m 1 ) to monoclinic (C 2 /m ) phase at higher pressure regions. We estimate the start of this structural phase transition to be ˜8 GPa and also the coexistence of two phases [trigonal (P 3 ¯m 1 ) and monoclinic (C 2 /m )] was observed from ˜8 GPa to ˜16 GPa .

Transition to turbulence under low-pressure turbine conditions.

PubMed

Simon, T W; Kaszeta, R W

2001-05-01

In this paper, the topic of laminar to turbulent flow transition, as applied to the design of gas turbines, is discussed. Transition comes about when a flow becomes sufficiently unstable that the orderly vorticity structure of the laminar layer becomes randomly oriented. Vorticity with a streamwise component leads to rapid growth of eddies of a wide range of sizes and eventually to turbulent flow. Under "natural" transition, infinitesimal disturbances of selected frequencies grow. "Bypass transition" is a term coined to describe a similar process, but one driven by strong external disturbances. Transition proceeds so rapidly that the processes associated with "natural" transition seem to be "bypassed." Because the flow environment in the turbine is disturbed by wakes from upstream airfoils, eddies from combustor flows, jets from film cooling, separation zones on upstream airfoils and steps in the duct walls, transition is of the bypass mode. In this paper, we discuss work that has been done to characterize and model bypass transition, as applied to the turbine environment.

Temperature-driven topological transition in 1T'-MoTe2

NASA Astrophysics Data System (ADS)

Berger, Ayelet Notis; Andrade, Erick; Kerelsky, Alexander; Edelberg, Drew; Li, Jian; Wang, Zhijun; Zhang, Lunyong; Kim, Jaewook; Zaki, Nader; Avila, Jose; Chen, Chaoyu; Asensio, Maria C.; Cheong, Sang-Wook; Bernevig, Bogdan A.; Pasupathy, Abhay N.

2018-01-01

The topology of Weyl semimetals requires the existence of unique surface states. Surface states have been visualized in spectroscopy measurements, but their connection to the topological character of the material remains largely unexplored. 1T'-MoTe2, presents a unique opportunity to study this connection. This material undergoes a phase transition at 240 K that changes the structure from orthorhombic (putative Weyl semimetal) to monoclinic (trivial metal), while largely maintaining its bulk electronic structure. Here, we show from temperature-dependent quasiparticle interference measurements that this structural transition also acts as a topological switch for surface states in 1T'-MoTe2. At low temperature, we observe strong quasiparticle scattering, consistent with theoretical predictions and photoemission measurements for the surface states in this material. In contrast, measurements performed at room temperature show the complete absence of the scattering wavevectors associated with the trivial surface states. These distinct quasiparticle scattering behaviors show that 1T'-MoTe2 is ideal for separating topological and trivial electronic phenomena via temperature-dependent measurements.

Multi-scale kinetics of a field-directed colloidal phase transition.

PubMed

Swan, James W; Vasquez, Paula A; Whitson, Peggy A; Fincke, E Michael; Wakata, Koichi; Magnus, Sandra H; De Winne, Frank; Barratt, Michael R; Agui, Juan H; Green, Robert D; Hall, Nancy R; Bohman, Donna Y; Bunnell, Charles T; Gast, Alice P; Furst, Eric M

2012-10-02

Polarizable colloids are expected to form crystalline equilibrium phases when exposed to a steady, uniform field. However, when colloids become localized this field-induced phase transition arrests and the suspension persists indefinitely as a kinetically trapped, percolated structure. We anneal such gels formed from magneto-rheological fluids by toggling the field strength at varied frequencies. This processing allows the arrested structure to relax periodically to equilibrium--colloid-rich, cylindrical columns. Two distinct growth regimes are observed: one in which particle domains ripen through diffusive relaxation of the gel, and the other where the system-spanning structure collapses and columnar domains coalesce apparently through field-driven interactions. There is a stark boundary as a function of magnetic field strength and toggle frequency distinguishing the two regimes. These results demonstrate how kinetic barriers to a colloidal phase transition are subverted through measured, periodic variation of driving forces. Such directed assembly may be harnessed to create unique materials from dispersions of colloids.

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

High pressure phase transformation in uranium carbide: A first principle study

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Joshi, K. D.; Gupta, Satish C.

2013-02-01

First principles calculations have been carried out to analyze structural, elastic and dynamic stability, of UC under hydrostatic compression. The comparison of enthalpies of rocksalt type (B1) and body centered orthorhombic (bco) structures as a function of pressure suggests the B1 →bco transition at ˜ 23 GPa, in good agreement with experimental value of 27 GPa. From the lattice dynamic calculations we have determined the phonon dispersion relations for B1 phase at various compressions. It is found that TA phonon branch along Γ-X direction becomes imaginary around the transition pressure. Further, the phonon instability so caused is of long wavelength nature as it occurs near the Brillouin zone centre. This long wavelength phonon instability at the transition point indicates that the B1 →bco transition is driven by elastic failure (the vanishing of C44 modulus). Various physical quantities such as equilibrium volume, bulk modulus, pressure derivative of bulk modulus and elastic constants have been determined at zero pressure and compared with data available in literature.

Simultaneous electrical transport and Raman spectroscopic measurements on individual nanowires of WxV1 - xO2

NASA Astrophysics Data System (ADS)

Wu, Tai-Lung; Whittaker, Luisa; Patridge, C. J.; Banerjee, S.; Sambandamurthy, G.

2011-03-01

Vanadium oxide is a well-know material to study the metal-insulator transition (MIT) in correlated electron systems. Upon heating to about 340 K, VO2 undergoes orders of magnitude drop in resistance from an insulating phase (I) to a metallic phase (M) and accompanies a lattice structural phase transition from a low-temperature monoclinical phase (M1) to a high-temperature tetragonal phase (R). We present results from combined electrical transport and Raman spectroscopic measurements to discern the effects of doping in controllably tuning the MIT in individual nanowires of single crystal WxV1 - xO2 . The MIT temperature (Tc) in our WxV1 - xO2 nanowires can be tuned through a wide range from 280 to 330 K by controlling the dopant concentration. The M-I transition can also driven electrically in these nanowires. Our simultaneous measurement of electrical transport and Raman spectroscopic measurement help us understand the role of structural transition in affecting the macroscopic electrical transition in individual wires.

Formation and Initiation of Erupting Flux Rope and Embedded Filament Driven by Photospheric Converging Motion

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

Zhao Xiaozhou; Gan, Weiqun; Xia, Chun

2017-06-01

In this paper, we study how a flux rope (FR) is formed and evolves into the corresponding structure of a coronal mass ejection (CME) numerically driven by photospheric converging motion. A two-and-a-half-dimensional magnetohydrodynamics simulation is conducted in a chromosphere-transition-corona setup. The initial arcade-like linear force-free magnetic field is driven by an imposed slow motion converging toward the magnetic inversion line at the bottom boundary. The convergence brings opposite-polarity magnetic flux to the polarity inversion, giving rise to the formation of an FR by magnetic reconnection and eventually to the eruption of a CME. During the FR formation, an embedded prominencemore » gets formed by the levitation of chromospheric material. We confirm that the converging flow is a potential mechanism for the formation of FRs and a possible triggering mechanism for CMEs. We investigate the thermal, dynamical, and magnetic properties of the FR and its embedded prominence by tracking their thermal evolution, analyzing their force balance, and measuring their kinematic quantities. The phase transition from the initiation phase to the acceleration phase of the kinematic evolution of the FR was observed in our simulation. The FR undergoes a series of quasi-static equilibrium states in the initiation phase; while in the acceleration phase the FR is driven by Lorentz force and the impulsive acceleration occurs. The underlying physical reason for the phase transition is the change of the reconnection mechanism from the Sweet–Parker to the unsteady bursty regime of reconnection in the evolving current sheet underneath the FR.« less

X-ray frequency combs from optically controlled resonance fluorescence

NASA Astrophysics Data System (ADS)

Cavaletto, Stefano M.; Harman, Zoltán; Buth, Christian; Keitel, Christoph H.

2013-12-01

An x-ray pulse-shaping scheme is put forward for imprinting an optical frequency comb onto the radiation emitted on a driven x-ray transition, thus producing an x-ray frequency comb. A four-level system is used to describe the level structure of N ions driven by narrow-bandwidth x rays, an optical auxiliary laser, and an optical frequency comb. By including many-particle enhancement of the emitted resonance fluorescence, a spectrum is predicted consisting of equally spaced narrow lines which are centered on an x-ray transition energy and separated by the same tooth spacing as the driving optical frequency comb. Given an x-ray reference frequency, our comb could be employed to determine an unknown x-ray frequency. While relying on the quality of the light fields used to drive the ensemble of ions, the model has validity at energies from the 100 eV to the keV range.

Globular structure of human ovulatory cervical mucus.

PubMed

Brunelli, Roberto; Papi, Massimiliano; Arcovito, Giuseppe; Bompiani, Adriano; Castagnola, Massimo; Parasassi, Tiziana; Sampaolese, Beatrice; Vincenzoni, Federica; De Spirito, Marco

2007-12-01

Human cervical mucus is a heterogeneous mixture of mucin glycoproteins whose relative concentration changes during the ovulatory phases, thereby producing different mucus aggregation structures that can periodically permit the transit of spermatozoa for fertilization. In preovulatory phase, mucus is arranged in compact fiber-like structures where sperm transit is hindered. Previously, through observations made of fixed and dehydrated samples, a permissive structure in the ovulatory phase was attributed to the larger diameters of pores in the mucus network. Instead, by means of atomic force microscopy, we can show, for the first time, that unfixed ovulatory mucus is composed by floating globules of mucin aggregates. This finding sheds new light on the mechanism that governs spermatozoa transit toward the uterine cavity. In addition, we demonstrate that the switch from globular ovulatory to fibrous preovulatory mucus largely depends on a pH-driven mechanism. Analysis of mucin 5B primary sequence, the main mucin in ovulatory mucus, highlights pH-sensitive domains that are associated to flexible regions prone to drive aggregation. We suggest an involvement of these domains in the fiber-to-globule switch in cervical mucus.

Structural evolution of epitaxial SrCoO x films near topotactic phase transition

DOE PAGES

Jeen, Hyoung Jeen; Lee, Ho Nyung

2015-12-18

Control of oxygen stoichiometry in complex oxides via topotactic phase transition is an interesting avenue to not only modifying the physical properties, but utilizing in many energy technologies, such as energy storage and catalysts. However, detailed structural evolution in the close proximity of the topotactic phase transition in multivalent oxides has not been much studied. In this work, we used strontium cobaltites (SrCoO x) epitaxially grown by pulsed laser epitaxy (PLE) as a model system to study the oxidation-driven evolution of the structure, electronic, and magnetic properties. We grew coherently strained SrCoO 2.5thin films and performed post-annealing at various temperaturesmore » for topotactic conversion into the perovskite phase (SrCoO 3-δ). We clearly observed significant changes in electronic transport, magnetism, and microstructure near the critical temperature for the topotactic transformation from the brownmillerite to the perovskite phase. Furthermore, the overall crystallinity was well maintained without much structural degradation, indicating that topotactic phase control can be a useful tool to control the physical properties repeatedly via redox reactions.« less

Electronic signatures of dimerization in IrTe2

NASA Astrophysics Data System (ADS)

Dai, Jixia; Wu, Weida; Oh, Yoon Seok; Cheong, S.-W.; Yang, J. J.

2014-03-01

Recently, the mysterious phase transition around Tc ~ 260 K in IrTe2 has been intensively studied. A structural supermodulation with q =1/5 was identified below Tc. A variety of microscopic mechanisms have been proposed to account for this transition, including charge-density wave due to Fermi surface nesting, Te p-orbital driven structure instability, anionic depolymerization, ionic dimerization, and so on. However, there has not been an unified picture on the nature of this transition. To address this issue, we have performed low-temperature scanning tunneling microscopy and spectroscopy (STM/STS) experiments on IrTe2 and IrTe2-xSex. Our STM data clearly shows a strong bias dependence in both topography and local density of states (STS) maps. High resolution spectroscopic data further confirms the stripe-like electronic states modulation, which provides insight to the ionic dimerization revealed by X-ray diffraction.

The effect of pressure on Cu-btc: framework compression vs. guest inclusion.

PubMed

Graham, Alexander J; Tan, Jin-Chong; Allan, David R; Moggach, Stephen A

2012-02-01

Here we present detailed structural data on the effect of high pressure on Cu-btc. Application of pressure causes solvent to be squeezed into the pores until a phase transition occurs, driven by the sudden compression and expansion of equatorial and axial Cu-O bonds. This journal is © The Royal Society of Chemistry 2012

Interplay between crystal and magnetic structures in YFe{sub 2}(H{sub α}D{sub 1−α}){sub 4.2} compounds studied by neutron diffraction

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

Paul-Boncour, V., E-mail: paulbon@icmpe.cnrs.fr; Guillot, M.; Isnard, O.

We report a detailed magnetic structure investigation of YFe{sub 2}(H{sub α}D{sub 1−α}){sub 4.2} (α=0, 0.64, 1) compounds presenting a strong (H,D) isotope effect by neutron diffraction and Mössbauer spectroscopy analysis. They crystallize in the same monoclinic structure (Pc space group) with 8 inequivalent Fe sites having different H(D) environment. At low temperature, the compounds are ferromagnetic (FM) and show an easy magnetization axis perpendicular to the b axis and only slightly tilted away from the c axis. Upon heating, they display a first order transition from a ferromagnetic towards an antiferromagnetic (AFM) structure at T{sub M0} which is sensitive tomore » the H/D isotope nature. The AFM cell is described by doubling the crystal cell along the monoclinic b axis. It presents an unusual coexistence of non magnetic Fe layer sandwiched by two thicker ferromagnetic Fe layers which are antiparallel to each other. This FM-AFM transition is driven by the loss of ordered moment on one Fe site (Fe7) through an itinerant electron metamagnetic (IEM) behaviour. The key role of the Fe7 position is assigned to both its hydrogen rich atomic environment and its geometric position. Above T{sub M0} a field induced metamagnetic transition is observed from the AFM towards the FM structure accompanied by a cell volume increase. Both thermal and magnetic field dependence of the magnetic structure are found strongly related to the anisotropic cell distortion induced by (H,D) order in interstitial sites. - Graphical abstract: Representation of the FM-AFM magnetic structures of YFe{sub 2}D{sub 4.2} deuteride. - Highlights: • YFe{sub 2}(H,D){sub 4.2} compounds undergoes a isotope sensitive FM-AFM transition at T{sub M0}. • The FM structure is formed of Fe moments perpendicular to the monoclinic b axis. • AFM structure is formed by antiparallel Fe layers separated by non-magnetic Fe layer. • One Fe site among eight loses its moment at T{sub M0} due to larger Fe–H bonding. • Magnetic properties are driven by the monoclinic distortion induced by D order.« less

Structural basis of lipid-driven conformational transitions in the KvAP voltage-sensing domain.

PubMed

Li, Qufei; Wanderling, Sherry; Sompornpisut, Pornthep; Perozo, Eduardo

2014-02-01

Voltage-gated ion channels respond to transmembrane electric fields through reorientations of the positively charged S4 helix within the voltage-sensing domain (VSD). Despite a wealth of structural and functional data, the details of this conformational change remain controversial. Recent electrophysiological evidence showed that equilibrium between the resting ('down') and activated ('up') conformations of the KvAP VSD from Aeropyrum pernix can be biased through reconstitution in lipids with or without phosphate groups. We investigated the structural transition between these functional states, using site-directed spin-labeling and EPR spectroscopic methods. Solvent accessibility and interhelical distance determinations suggest that KvAP gates through S4 movements involving an ∼3-Å upward tilt and simultaneous ∼2-Å axial shift. This motion leads to large accessibly changes in the intracellular water-filled crevice and supports a new model of gating that combines structural rearrangements and electric-field remodeling.

Critical mingling and universal correlations in model binary active liquids

NASA Astrophysics Data System (ADS)

Bain, Nicolas; Bartolo, Denis

2017-06-01

Ensembles of driven or motile bodies moving along opposite directions are generically reported to self-organize into strongly anisotropic lanes. Here, building on a minimal model of self-propelled bodies targeting opposite directions, we first evidence a critical phase transition between a mingled state and a phase-separated lane state specific to active particles. We then demonstrate that the mingled state displays algebraic structural correlations also found in driven binary mixtures. Finally, constructing a hydrodynamic theory, we single out the physical mechanisms responsible for these universal long-range correlations typical of ensembles of oppositely moving bodies.

Effect of temperature-driven phase transition on energy-storage and -release properties of Pb0.97La0.02[Zr0.55Sn0.30Ti0.15]O3 ceramics

NASA Astrophysics Data System (ADS)

Xu, Ran; Tian, Jingjing; Zhu, Qingshan; Feng, Yujun; Wei, Xiaoyong; Xu, Zhuo

2017-07-01

Temperature-driven phase transition of Pb0.97La0.02[Zr0.55Sn0.30Ti0.15]O3 ceramics was studied, and the consecutive ferroelectric-antiferroelectric-paraelectric (FE-AFE-PE) switching was confirmed. The materials have better dielectric tunability (-82% to 50%) in the AFE state than in the FE state. Also, the phase transition influences the energy-storage and -release performance significantly. A sharp increase in releasable energy density and efficiency was observed due to the temperature-driven FE-AFE transition. Highest releasable energy density, current density, and peak power density were achieved at 130 °C, which was attributed to the highest backward transition field. The stored charge was released completely in AFE and PE states in the microseconds scale, while only a small part of it was released in the FE state. The above results indicate the huge impact of temperature-driven phase transition on dielectrics' performance, which is significant when developing AFE materials working in a wide temperature range.

The Thermal and Microstructural Effect of Plasticizing HMX-Nitrocellulose Composites

DOE PAGES

Yeager, John David; Watkins, Erik Benjamin; Duque, Amanda Lynn; ...

2017-03-15

Thermal ignition via self-heating (cook-off) of cyclotetramethylene-tetranitramine (HMX)-containing plastic-bonded explosives (PBXs) is driven by the β → δ phase transition in the HMX, which is affected if not dominated by microstructure. Here, we studied the HMX-binder interface and phase transition for several variations of PBX 9404 (HMX with plasticized nitrocellulose [NC] binder). Neutron reflectometry was used to examine the interface under several conditions—pristine, after aging, and after thermal treatment. The initial interfacial structure depended on the plasticizer, but the interface homogenized over time. Thermal and optical analyses showed that all formulated materials had higher transition temperatures than neat HMX. Thismore » effect increased with NC content.« less

Spin-glass polyamorphism induced by a magnetic field in LaMnO3 single crystal

NASA Astrophysics Data System (ADS)

Eremenko, V. V.; Sirenko, V. A.; Baran, A.; Čižmár, E.; Feher, A.

2018-05-01

We present experimental evidence of field-driven transition in spin-glass state, similar to pressure-induced transition between amorphous phases in structural and metallic glasses, attributed to the polyamorphism phenomena. Cusp in temperature dependences of ac magnetic susceptibility of weakly disordered LaMnO3 single crystal is registered below the temperature of magnetic ordering. Frequency dependence of the cusp temperature proves its spin-glass origin. The transition induced by a magnetic field in spin-glass state, is manifested by peculiarity in dependence of cusp temperature on applied magnetic field. Field dependent maximum of heat capacity is observed in the same magnetic field and temperature range.

The Thermal and Microstructural Effect of Plasticizing HMX-Nitrocellulose Composites

NASA Astrophysics Data System (ADS)

Yeager, John D.; Watkins, Erik B.; Higginbotham Duque, Amanda L.; Majewski, Jaroslaw

2018-01-01

Thermal ignition via self-heating (cook-off) of cyclotetramethylene-tetranitramine (HMX)-containing plastic-bonded explosives (PBXs) is driven by the β → δ phase transition in the HMX, which is affected if not dominated by microstructure. Here, the HMX-binder interface and phase transition were studied for several variations of PBX 9404 (HMX with plasticized nitrocellulose [NC] binder). Neutron reflectometry was used to examine the interface under several conditions-pristine, after aging, and after thermal treatment. The initial interfacial structure depended on the plasticizer, but the interface homogenized over time. Thermal and optical analyses showed that all formulated materials had higher transition temperatures than neat HMX. This effect increased with NC content.

Possible oriented transition of multiple-emulsion globules with asymmetric internal structures in a microfluidic constriction

NASA Astrophysics Data System (ADS)

Wang, Jingtao; Li, Xiaoduan; Wang, Xiaoyong; Guan, Jing

2014-05-01

When a globule with a complete symmetry (such as simple spherical droplets and concentric double emulsions) is transiting in a constriction tube, there is only one pattern of the transition. However, for a multiple-emulsion globule with asymmetric internal structures, there are many possible patterns with different pressure drops Δp due to various initial orientations of the inner droplets. In this paper, a boundary integral method developed recently is employed to investigate numerically the possible oriented transition of a globule with two unequal inner droplets in an axisymmetric microfluidic constriction. The transition is driven by an axisymmetric Poiseuille flow with a fixed volume flow rate, and the rheological behaviors of the globule are observed carefully. When the big inner droplet is initially located in the front of the globule, the maximum pressure drop during the transition is always lower than that when it is initially placed in the rear. Thus, a tropism—whereby a globule more easily gets through the constriction when its bigger inner droplet locates in its front initially—might exist, in which the orientating stimulus is the required pressure drops. The physical explanation of this phenomenon has also been analyzed in this paper.

Light-field-driven currents in graphene

NASA Astrophysics Data System (ADS)

Higuchi, Takuya; Heide, Christian; Ullmann, Konrad; Weber, Heiko B.; Hommelhoff, Peter

2017-10-01

The ability to steer electrons using the strong electromagnetic field of light has opened up the possibility of controlling electron dynamics on the sub-femtosecond (less than 10-15 seconds) timescale. In dielectrics and semiconductors, various light-field-driven effects have been explored, including high-harmonic generation, sub-optical-cycle interband population transfer and the non-perturbative change of the transient polarizability. In contrast, much less is known about light-field-driven electron dynamics in narrow-bandgap systems or in conductors, in which screening due to free carriers or light absorption hinders the application of strong optical fields. Graphene is a promising platform with which to achieve light-field-driven control of electrons in a conducting material, because of its broadband and ultrafast optical response, weak screening and high damage threshold. Here we show that a current induced in monolayer graphene by two-cycle laser pulses is sensitive to the electric-field waveform, that is, to the exact shape of the optical carrier field of the pulse, which is controlled by the carrier-envelope phase, with a precision on the attosecond (10-18 seconds) timescale. Such a current, dependent on the carrier-envelope phase, shows a striking reversal of the direction of the current as a function of the driving field amplitude at about two volts per nanometre. This reversal indicates a transition of light-matter interaction from the weak-field (photon-driven) regime to the strong-field (light-field-driven) regime, where the intraband dynamics influence interband transitions. We show that in this strong-field regime the electron dynamics are governed by sub-optical-cycle Landau-Zener-Stückelberg interference, composed of coherent repeated Landau-Zener transitions on the femtosecond timescale. Furthermore, the influence of this sub-optical-cycle interference can be controlled with the laser polarization state. These coherent electron dynamics in graphene take place on a hitherto unexplored timescale, faster than electron-electron scattering (tens of femtoseconds) and electron-phonon scattering (hundreds of femtoseconds). We expect these results to have direct ramifications for band-structure tomography and light-field-driven petahertz electronics.

Light-field-driven currents in graphene.

PubMed

Higuchi, Takuya; Heide, Christian; Ullmann, Konrad; Weber, Heiko B; Hommelhoff, Peter

2017-10-12

The ability to steer electrons using the strong electromagnetic field of light has opened up the possibility of controlling electron dynamics on the sub-femtosecond (less than 10 -15 seconds) timescale. In dielectrics and semiconductors, various light-field-driven effects have been explored, including high-harmonic generation, sub-optical-cycle interband population transfer and the non-perturbative change of the transient polarizability. In contrast, much less is known about light-field-driven electron dynamics in narrow-bandgap systems or in conductors, in which screening due to free carriers or light absorption hinders the application of strong optical fields. Graphene is a promising platform with which to achieve light-field-driven control of electrons in a conducting material, because of its broadband and ultrafast optical response, weak screening and high damage threshold. Here we show that a current induced in monolayer graphene by two-cycle laser pulses is sensitive to the electric-field waveform, that is, to the exact shape of the optical carrier field of the pulse, which is controlled by the carrier-envelope phase, with a precision on the attosecond (10 -18 seconds) timescale. Such a current, dependent on the carrier-envelope phase, shows a striking reversal of the direction of the current as a function of the driving field amplitude at about two volts per nanometre. This reversal indicates a transition of light-matter interaction from the weak-field (photon-driven) regime to the strong-field (light-field-driven) regime, where the intraband dynamics influence interband transitions. We show that in this strong-field regime the electron dynamics are governed by sub-optical-cycle Landau-Zener-Stückelberg interference, composed of coherent repeated Landau-Zener transitions on the femtosecond timescale. Furthermore, the influence of this sub-optical-cycle interference can be controlled with the laser polarization state. These coherent electron dynamics in graphene take place on a hitherto unexplored timescale, faster than electron-electron scattering (tens of femtoseconds) and electron-phonon scattering (hundreds of femtoseconds). We expect these results to have direct ramifications for band-structure tomography and light-field-driven petahertz electronics.

Reconstruction of Band Structure Induced by Electronic Nematicity in an FeSe Superconductor

NASA Astrophysics Data System (ADS)

Nakayama, K.; Miyata, Y.; Phan, G. N.; Sato, T.; Tanabe, Y.; Urata, T.; Tanigaki, K.; Takahashi, T.

2014-12-01

We have performed high-resolution angle-resolved photoemission spectroscopy on an FeSe superconductor (Tc˜8 K ), which exhibits a tetragonal-to-orthorhombic structural transition at Ts˜90 K . At low temperature, we found splitting of the energy bands as large as 50 meV at the M point in the Brillouin zone, likely caused by the formation of electronically driven nematic states. This band splitting persists up to T ˜110 K , slightly above Ts, suggesting that the structural transition is triggered by the electronic nematicity. We have also revealed that at low temperature the band splitting gives rise to a van Hove singularity within 5 meV of the Fermi energy. The present result strongly suggests that this unusual electronic state is responsible for the unconventional superconductivity in FeSe.

Reversible switching between pressure-induced amorphization and thermal-driven recrystallization in VO2(B) nanosheets

DOE PAGES

Wang, Yonggang; Zhu, Jinlong; Yang, Wenge; ...

2016-07-18

Pressure-induced amorphization (PIA) and thermal-driven recrystallization have been observed in many crystalline materials. However, controllable switching between PIA and a metastable phase has not been described yet, due to the challenge to establish feasible switching methods to control the pressure and temperature precisely. Here, we demonstrate a reversible switching between PIA and thermally-driven recrystallization of VO 2(B) nanosheets. Comprehensive in situ experiments are performed to establish the precise conditions of the reversible phase transformations, which are normally hindered but occur with stimuli beyond the energy barrier. Spectral evidence and theoretical calculations reveal the pressure–structure relationship and the role of flexiblemore » VO x polyhedra in the structural switching process. Anomalous resistivity evolution and the participation of spin in the reversible phase transition are observed for the first time. Our findings have significant implications for the design of phase switching devices and the exploration of hidden amorphous materials.« less

The role of turbulence-flow interactions in L- to H-mode transition dynamics: recent progress

NASA Astrophysics Data System (ADS)

Schmitz, L.

2017-02-01

Recent experimental and simulation work has substantially advanced the understanding of L-mode plasma edge turbulence and plasma flows and their mutual interaction across the L-H transition. Flow acceleration and E   ×   B shear flow amplification via the turbulent Reynolds stress have been directly observed in multiple devices, using multi-tip probe arrays, Doppler backscattering, beam emission spectroscopy, and gas puff imaging diagnostics. L-H transitions characterized by limit-cycle oscillations (LCO) allow probing of the trigger dynamics and the synergy of turbulence-driven and pressure-gradient-driven flows with high spatio-temporal resolution. L-mode turbulent structures exhibit characteristic changes in topology (tilting) and temporal and radial correlation preceding the L-H transition. Long-range toroidal flow correlations increase preceding edge-transport-barrier formation. The energy transfer from the turbulence spectrum to large-scale axisymmetric flows has been quantified in L-LCO and fast L-H transitions in several devices. After formation of a transient barrier, the increasing ion pressure gradient (via the E   ×   B flow shear associated with diamagnetic flow) sustains fluctuation suppression and secures the transition to H-mode. Heuristic models of the L-H trigger dynamics have progressed from 0D predator-prey models to 1D extended models, including neoclassical ion flow-damping and pressure-gradient evolution. Initial results from 2D and 3D reduced fluid models have been obtained for high-collisionality regimes.

Structural phase transition in deuterated benzil C14D10O2 : Neutron inelastic scattering

NASA Astrophysics Data System (ADS)

Goossens, D. J.; Welberry, T. R.; Hagen, M. E.; Fernandez-Baca, J. A.

2006-04-01

Neutron inelastic scattering has been used to examine the structural phase transition in deuterated benzil C14D10O2 . The transition in benzil, in which the unit cell goes from a trigonal P3121 unit cell above TC to a cell doubled P21 unit cell below TC , leads to the emergence of a Bragg peak at the M -point of the high temperature Brillouin zone. It has previously been suggested that the softening of a transverse optic phonon at the Γ -point leads to the triggering of an instability at the M -point causing the transition to occur. This suggestion has been investigated by measuring the phonon spectrum at the M -point for a range of temperatures above TC and the phonon dispersion relation along the Γ-M direction just above TC . It is found that the transverse acoustic phonon at the M -point is of lower energy than the Γ -point optic mode and has a softening with temperature as T approaches TC from above that is much faster than that of the Γ -point optic mode. This behavior is inconsistent with the view that the Γ -point mode is responsible for triggering the phase transition. Rather the structural phase transition in benzil appears to be driven by a conventional soft TA mode at the M -point.

The role of upper mantle mineral phase transitions on the current structure of large-scale Earth's mantle convection.

NASA Astrophysics Data System (ADS)

Thoraval, C.

2017-12-01

Describing the large-scale structures of mantle convection and quantifying the mass transfer between upper and lower mantle request to account for the role played by mineral phase transitions in the transition zone. We build a density distribution within the Earth mantle from velocity anomalies described by global seismic tomographic models. The density distribution includes thermal anomalies and topographies of the phase transitions at depths of 410 and 660 km. We compute the flow driven by this density distribution using a 3D spherical circulation model, which account for depth-dependent viscosity. The dynamic topographies at the surface and at the CMB and the geoid are calculated as well. Within the range of viscosity profiles allowing for a satisfying restitution of the long wavelength geoid, we perform a parametric study to decipher the role of the characteristics of phase diagrams - mainly the Clapeyron's slopes - and of the kinetics of phase transitions, which may modify phase transition topographies. Indeed, when a phase transition is delayed, the boundary between two mineral phases is both dragged by the flow and interfere with it. The results are compared to recent estimations of surface dynamic topography and to the phase transition topographies as revealed by seismic studies. The consequences are then discussed in terms of structure of mantle flow. Comparisons between various tomographic models allow us to enlighten the most robust features. At last, the role played by the phase transitions on the lateral variations of mass transfer between upper and lower mantle are quantified by comparison to cases with no phase transitions and confronted to regional tomographic models, which reflect the variability of the behaviors of the descending slabs in the transition zone.

Ultrafast photo-induced dynamics across the metal-insulator transition of VO2

NASA Astrophysics Data System (ADS)

Wang, Siming; Ramírez, Juan Gabriel; Jeffet, Jonathan; Bar-Ad, Shimshon; Huppert, Dan; Schuller, Ivan K.

2017-04-01

The transient reflectivity of VO2 films across the metal-insulator transition clearly shows that with low-fluence excitation, when insulating domains are dominant, energy transfer from the optically excited electrons to the lattice is not instantaneous, but precedes the superheating-driven expansion of the metallic domains. This implies that the phase transition in the coexistence regime is lattice-, not electronically-driven, at weak laser excitation. The superheated phonons provide the latent heat required for the propagation of the optically-induced phase transition. For VO2 this transition path is significantly different from what has been reported in the strong-excitation regime. We also observe a slow-down of the superheating-driven expansion of the metallic domains around the metal-insulator transition, which is possibly due to the competition among several co-existing phases, or an emergent critical-like behavior.

Fermi surface reconstruction and multiple quantum phase transitions in the antiferromagnet CeRhIn5

PubMed Central

Jiao, Lin; Chen, Ye; Kohama, Yoshimitsu; Graf, David; Bauer, E. D.; Singleton, John; Zhu, Jian-Xin; Weng, Zongfa; Pang, Guiming; Shang, Tian; Zhang, Jinglei; Lee, Han-Oh; Park, Tuson; Jaime, Marcelo; Thompson, J. D.; Steglich, Frank; Si, Qimiao; Yuan, H. Q.

2015-01-01

Conventional, thermally driven continuous phase transitions are described by universal critical behavior that is independent of the specific microscopic details of a material. However, many current studies focus on materials that exhibit quantum-driven continuous phase transitions (quantum critical points, or QCPs) at absolute zero temperature. The classification of such QCPs and the question of whether they show universal behavior remain open issues. Here we report measurements of heat capacity and de Haas–van Alphen (dHvA) oscillations at low temperatures across a field-induced antiferromagnetic QCP (Bc0 ≈ 50 T) in the heavy-fermion metal CeRhIn5. A sharp, magnetic-field-induced change in Fermi surface is detected both in the dHvA effect and Hall resistivity at B0* ≈ 30 T, well inside the antiferromagnetic phase. Comparisons with band-structure calculations and properties of isostructural CeCoIn5 suggest that the Fermi-surface change at B0* is associated with a localized-to-itinerant transition of the Ce-4f electrons in CeRhIn5. Taken in conjunction with pressure experiments, our results demonstrate that at least two distinct classes of QCP are observable in CeRhIn5, a significant step toward the derivation of a universal phase diagram for QCPs. PMID:25561536

Effects of temperature and void on the dynamics and microstructure of structural transition in single crystal iron

NASA Astrophysics Data System (ADS)

Shao, Jian-Li; Wang, Pei; Zhang, Feng-Guo; He, An-Min

2018-06-01

With classic molecular dynamics simulations, we investigate the effects of temperature and void on the bcc to hcp/fcc structural transition in single crystal iron driven by 1D ([0 0 1]) and 3D (uniform) compressions. The results show that the pressure threshold does not reduce monotonously with temperature. The pressure threshold firstly increases and then decreases in the range of 60–360 K under 1D compression, while the variation trend is just opposite under 3D compression. As expected, the initial defect may lower the pressure threshold via heterogenous nucleation. This effect is found to be more distinct at lower temperature, and the heterogenous nucleation mainly results in hcp structure. Under the condition of strain constraint, the products of structural transition will respectively form flaky hcp twin structure ((1 0 0) or (0 1 0)) and lamellar structure ({1 1 0}) of mixed phases under 1D and 3D compressions. During the structural transition, we find the shear stress (1D compression) of hcp phase is always lower than that of bcc phase. The cold energy calculations indicate that the hcp phase is the most stable under high pressure. However, we observe the evident metastable state of bcc phase, whose energy will be much higher than both hcp and fcc phases, and then provides the possibility for the occurrence of fcc nucleation.

Emergence of power-law scalings in shock-driven mixing transition

NASA Astrophysics Data System (ADS)

Vorobieff, Peter; Wayne, Patrick; Olmstead, Dell; Simons, Dylan; Truman, C. Randall; Kumar, Sanjay

2016-11-01

We present an experimental study of transition to turbulence due to shock-driven instability evolving on an initially cylindrical, diffuse density interface between air and a mixture of sulfur hexafluoride (SF6) and acetone. The plane of the shock is at an initial angle θ with the axis of the heavy-gas cylinder. We present the cases of planar normal (θ = 0) and oblique (θ =20°) shock interaction with the initial conditions. Flow is visualized in two perpendicular planes with planar laser-induced fluorescence (PLIF) triggered in acetone with a pulsed ultraviolet laser. Statistics of the flow are characterized in terms of the second-order structure function of the PLIF intensity. As instabilities in the flow evolve, the structure functions begin to develop power-law scalings, at late times manifesting over a range of scales spanning more than two orders of magnitude. We discuss the effects of the initial conditions on the emergence of these scalings, comparing the fully three-dimensional case (oblique shock interaction) with the quasi-two-dimensional case (planar normal shock interaction). We also discuss the flow anisotropy apparent in statistical differences in data from the two visualization planes. This work is funded by NNSA Grant DE-NA0002913.

Acceleration of domain wall movement by photoirradiation in perovskite-type cobaltite

NASA Astrophysics Data System (ADS)

Okimoto, Y.; Kurashima, M.; Seko, K.; Ishikawa, T.; Onda, K.; Koshihara, S.; Kyomen, T.; Itoh, M.

2011-04-01

Femtosecond reflection spectroscopy was performed on a perovskite-type cobalt oxide, namely, Pr0.5Ca0.5CoO3, that undergoes a photoinduced spin-state transition. After photoirradiation at 30 K, the time profile of the reflectance change shows a broad peak reflecting the propagation of the photodomain (about 60 Co sites per one photon). Analysis of the peak position indicates the sudden increase of the velocity of the propagation with increasing the excitation intensity. Such acceleration with increase in fluence originates from an abrupt sound velocity change driven by a cooperative photoinduced structural transition.

Dimensionality-Driven Metal-Insulator Transition in Spin-Orbit-Coupled SrIrO3

NASA Astrophysics Data System (ADS)

Schütz, P.; Di Sante, D.; Dudy, L.; Gabel, J.; Stübinger, M.; Kamp, M.; Huang, Y.; Capone, M.; Husanu, M.-A.; Strocov, V. N.; Sangiovanni, G.; Sing, M.; Claessen, R.

2017-12-01

Upon reduction of the film thickness we observe a metal-insulator transition in epitaxially stabilized, spin-orbit-coupled SrIrO3 ultrathin films. By comparison of the experimental electronic dispersions with density functional theory at various levels of complexity we identify the leading microscopic mechanisms, i.e., a dimensionality-induced readjustment of octahedral rotations, magnetism, and electronic correlations. The astonishing resemblance of the band structure in the two-dimensional limit to that of bulk Sr2 IrO4 opens new avenues to unconventional superconductivity by "clean" electron doping through electric field gating.

First-principles data-driven discovery of transition metal oxides for artificial photosynthesis

NASA Astrophysics Data System (ADS)

Yan, Qimin

We develop a first-principles data-driven approach for rapid identification of transition metal oxide (TMO) light absorbers and photocatalysts for artificial photosynthesis using the Materials Project. Initially focusing on Cr, V, and Mn-based ternary TMOs in the database, we design a broadly-applicable multiple-layer screening workflow automating density functional theory (DFT) and hybrid functional calculations of bulk and surface electronic and magnetic structures. We further assess the electrochemical stability of TMOs in aqueous environments from computed Pourbaix diagrams. Several promising earth-abundant low band-gap TMO compounds with desirable band edge energies and electrochemical stability are identified by our computational efforts and then synergistically evaluated using high-throughput synthesis and photoelectrochemical screening techniques by our experimental collaborators at Caltech. Our joint theory-experiment effort has successfully identified new earth-abundant copper and manganese vanadate complex oxides that meet highly demanding requirements for photoanodes, substantially expanding the known space of such materials. By integrating theory and experiment, we validate our approach and develop important new insights into structure-property relationships for TMOs for oxygen evolution photocatalysts, paving the way for use of first-principles data-driven techniques in future applications. This work is supported by the Materials Project Predictive Modeling Center and the Joint Center for Artificial Photosynthesis through the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract No. DE-AC02-05CH11231. Computational resources also provided by the Department of Energy through the National Energy Supercomputing Center.

Weyl Semimetal to Metal Phase Transitions Driven by Quasiperiodic Potentials

NASA Astrophysics Data System (ADS)

Pixley, J. H.; Wilson, Justin H.; Huse, David A.; Gopalakrishnan, Sarang

2018-05-01

We explore the stability of three-dimensional Weyl and Dirac semimetals subject to quasiperiodic potentials. We present numerical evidence that the semimetal is stable for weak quasiperiodic potentials, despite being unstable for weak random potentials. As the quasiperiodic potential strength increases, the semimetal transitions to a metal, then to an "inverted" semimetal, and then finally to a metal again. The semimetal and metal are distinguished by the density of states at the Weyl point, as well as by level statistics, transport, and the momentum-space structure of eigenstates near the Weyl point. The critical properties of the transitions in quasiperiodic systems differ from those in random systems: we do not find a clear critical scaling regime in energy; instead, at the quasiperiodic transitions, the density of states appears to jump abruptly (and discontinuously to within our resolution).

Size-dependent single electron transfer and semi-metal-to-insulator transitions in molecular metal oxide electronics

NASA Astrophysics Data System (ADS)

Balliou, Angelika; Bouroushian, Mirtat; Douvas, Antonios M.; Skoulatakis, George; Kennou, Stella; Glezos, Nikos

2018-07-01

All-inorganic self-arranged molecular transition metal oxide hyperstructures based on polyoxometalate molecules (POMs) are fabricated and tested as electronically tunable components in emerging electronic devices. POM hyperstructures reveal great potential as charging nodes of tunable charging level for molecular memories and as enhancers of interfacial electron/hole injection for photovoltaic stacks. STM, UPS, UV–vis spectroscopy and AFM measurements show that this functionality stems from the films’ ability to structurally tune their HOMO–LUMO levels and electron localization length at room temperature. By adapting POM nanocluster size in solution, self-doping and current modulation of four orders of magnitude is monitored on a single nanocluster on SiO2 at voltages as low as 3 Volt. Structurally driven insulator-to-semi-metal transitions and size-dependent current regulation through single electron tunneling are demonstrated and examined with respect to the stereochemical and electronic structure of the molecular entities. This extends the value of self-assembly as a tool for correlation length and electronic properties tuning and demonstrate POM hyperstructures’ plausibility for on-chip molecular electronics operative at room temperature.

Size-dependent single electron transfer and semi-metal-to-insulator transitions in molecular metal oxide electronics.

PubMed

Balliou, Angelika; Bouroushian, Mirtat; Douvas, Antonios M; Skoulatakis, George; Kennou, Stella; Glezos, Nikos

2018-07-06

All-inorganic self-arranged molecular transition metal oxide hyperstructures based on polyoxometalate molecules (POMs) are fabricated and tested as electronically tunable components in emerging electronic devices. POM hyperstructures reveal great potential as charging nodes of tunable charging level for molecular memories and as enhancers of interfacial electron/hole injection for photovoltaic stacks. STM, UPS, UV-vis spectroscopy and AFM measurements show that this functionality stems from the films' ability to structurally tune their HOMO-LUMO levels and electron localization length at room temperature. By adapting POM nanocluster size in solution, self-doping and current modulation of four orders of magnitude is monitored on a single nanocluster on SiO 2 at voltages as low as 3 Volt. Structurally driven insulator-to-semi-metal transitions and size-dependent current regulation through single electron tunneling are demonstrated and examined with respect to the stereochemical and electronic structure of the molecular entities. This extends the value of self-assembly as a tool for correlation length and electronic properties tuning and demonstrate POM hyperstructures' plausibility for on-chip molecular electronics operative at room temperature.

Photon-assisted tunneling in an asymmetrically coupled triple quantum dot

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

Wang, Bao-Chuan; Cao, Gang, E-mail: gcao@ustc.edu.cn; Chen, Bao-Bao

The gate-defined quantum dot is regarded as one of the basic structures required for scalable semiconductor quantum processors. Here, we demonstrate a structure that contains three quantum dots scaled in series. The electron number of each dot and the tunnel coupling between them can be tuned conveniently using splitting gates. We tune the quantum dot array asymmetrically such that the tunnel coupling between the right dot and the central dot is much larger than that between the left dot and the central dot. When driven by microwaves, the sidebands of the photon-assisted tunneling process appear not only in the left-to-centralmore » dot transition region but also in the left-to-right dot transition region. These sidebands are both attributed to the left-to-central transition for asymmetric coupling. Our result shows that there is a region of a triple quantum dot structure that remains indistinct when studied with a normal two-dimensional charge stability diagram; this will be helpful in future studies of the scalability of quantum dot systems.« less

Shear-Induced Isostructural Phase Transition and Metallization of Layered Tungsten Disulfide under Nonhydrostatic Compression

DOE PAGES

Duwal, Sakun; Yoo, Choong-Shik

2016-02-16

Pressure-induced structural and electronic transformations of tungsten disulfide (WS 2) have been studied to 60 GPa, in both hydrostatic and non-hydrostatic conditions, using four-probe electrical resistance measurements, micro-Raman spectroscopy and synchrotron x-ray diffraction. Our results show the evidence for an isostructural phase transition from hexagonal 2H c phase to hexagonal 2H a phase, which accompanies the metallization at ~37 GPa. This isostructural transition occurs displacively over a large pressure range between 15 and 45 GPa and is driven by the presence of strong shear stress developed in the layer structure of WS 2 under non-hydrostatic compression. Interestingly, this transition ismore » absent in hydrostatic conditions using He pressure medium, underscoring its strong dependence on the state of stress. We also attribute the absence to the incorporation of He atoms between the layers, mitigating the development of shear stress. We also conjecture a possibility of magnetic ordering in WS 2 that may occur at low temperature near the metallization.« less

Direct and real time probe of photoinduced structure transition in colossal magnetoresistive material

DOE PAGES

Li, Junjie; Wang, Xuan; Zhou, Haidong; ...

2016-07-29

Here, we report a direct and real time measurement of photoinduced structure phase transition in single crystal La 0.84Sr 0.16MnO 3 using femtosecond electron diffraction. The melting of orthorhombic lattice ordering under femtosecond optical excitation is found involving two distinct processes with different time scales, an initial fast melting of orthorhombic phase in about 4 ps and a subsequent slower transformation in 90 ps and longer timescales. Furthermore, the fast process is designated as the initial melting of orthorhombic phase induced by the Mn-O bond change that is most likely driven by the quenching of the dynamic Jahn-Teller distortion followingmore » the photo-excitation. We attribute the slow process to the growing of newly formed structure domain from the photo-excited sites to the neighboring non-excited orthorhombic sites.« less

Demonstration of the role of turbulence-driven poloidal flow generation in the L-H transition

NASA Astrophysics Data System (ADS)

Yu, C. X.; Xu, Y. H.; Luo, J. R.; Mao, J. S.; Liu, B. H.; Li, J. G.; Wan, B. N.; Wan, Y. X.

2000-05-01

This paper presents the evidence for the role of turbulence-driven poloidal flow generation in the L-H transition induced by a turbulent heating pulse on the HT-6M tokamak. It is found that the poloidal flow υθ plays a key role in developing the electric field Er and triggering the transition. The acceleration of υθ across the transition is clearly correlated with the enhancement of the Reynolds stress gradient.

Effect of chromium doping on the correlated electronic structure of V2O3

NASA Astrophysics Data System (ADS)

Grieger, Daniel; Lechermann, Frank

2014-09-01

The archetypical strongly correlated Mott-phenomena compound V2O3 is known to show a paramagnetic metal-insulator transition driven by doping with chromium atoms and/or (negative) pressure. Via charge self-consistent density-functional theory+dynamical mean-field theory calculations we demonstrate that these two routes cannot be understood as equivalent. An explicit description of Cr-doped V2O3 by means of supercell calculations and the virtual crystal approximation is performed. Introducing chromium's additional electron to the system is shown to modify the overall many-body electronic structure substantially. Chromium doping increases electronic correlations which in addition induce charge transfers between Cr and the remaining V ions. Thereby the transition-metal orbital polarization is increased by the electron doping, in close agreement with experimental findings.

Structural relaxation driven increase in elastic modulus for a bulk metallic glass

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

Arora, Harpreet Singh; Aditya, Ayyagari V.; Mukherjee, Sundeep, E-mail: sundeep.mukherjee@unt.edu

2015-01-07

The change in elastic modulus as a function of temperature was investigated for a zirconium-based bulk metallic glass. High temperature nano-indentation was done over a wide temperature range from room temperature to the glass-transition. At higher temperature, there was a transition from inhomogeneous to homogeneous deformation, with a decrease in serrated flow and an increase in creep displacement. Hardness was found to decrease, whereas elastic modulus was found to increase with temperature. The increase in elastic modulus for metallic glass at higher temperature was explained by diffusive rearrangement of atoms resulting in free volume annihilation. This is in contrast tomore » elastic modulus increase with temperature for silicate glasses due to compaction of its open three dimensional coordinated structure without any atomic diffusion.« less

Electrically Driving Donor Spin Qubits in Silicon Using Photonic Bandgap Resonators

NASA Astrophysics Data System (ADS)

Sigillito, A. J.; Tyryshkin, A. M.; Lyon, S. A.

In conventional experiments, donor nuclear spin qubits in silicon are driven using radiofrequency (RF) magnetic fields. However, magnetic fields are difficult to confine at the nanoscale, which poses major issues for individually addressable qubits and device scalability. Ideally one could drive spin qubits using RF electric fields, which are easy to confine, but spins do not naturally have electric dipole transitions. In this talk, we present a new method for electrically controlling nuclear spin qubits in silicon by modulating the hyperfine interaction between the nuclear spin qubit and the donor-bound electron. By fabricating planar superconducting photonic bandgap resonators, we are able to use pulsed electron-nuclear double resonance (ENDOR) techniques to selectively probe both electrically and magnetically driven transitions for 31P and 75As nuclear spin qubits. The electrically driven spin resonance mechanism allows qubits to be driven at either their transition frequency, or at one-half their transition frequency, thus reducing bandwidth requirements for future quantum devices. Moreover, this form of control allows for higher qubit densities and lower power requirements compared to magnetically driven schemes. In our proof-of-principle experiments we demonstrate electrically driven Rabi frequencies of approximately 50 kHz for widely spaced (10 μm) gates which should be extendable to MHz for nanoscale devices.

Transient Structures and Possible Limits of Data Recording in Phase-Change Materials.

PubMed

Hu, Jianbo; Vanacore, Giovanni M; Yang, Zhe; Miao, Xiangshui; Zewail, Ahmed H

2015-07-28

Phase-change materials (PCMs) represent the leading candidates for universal data storage devices, which exploit the large difference in the physical properties of their transitional lattice structures. On a nanoscale, it is fundamental to determine their performance, which is ultimately controlled by the speed limit of transformation among the different structures involved. Here, we report observation with atomic-scale resolution of transient structures of nanofilms of crystalline germanium telluride, a prototypical PCM, using ultrafast electron crystallography. A nonthermal transformation from the initial rhombohedral phase to the cubic structure was found to occur in 12 ps. On a much longer time scale, hundreds of picoseconds, equilibrium heating of the nanofilm is reached, driving the system toward amorphization, provided that high excitation energy is invoked. These results elucidate the elementary steps defining the structural pathway in the transformation of crystalline-to-amorphous phase transitions and describe the essential atomic motions involved when driven by an ultrafast excitation. The establishment of the time scales of the different transient structures, as reported here, permits determination of the possible limit of performance, which is crucial for high-speed recording applications of PCMs.

Chaotic dynamics of flexible beams driven by external white noise

NASA Astrophysics Data System (ADS)

Awrejcewicz, J.; Krysko, A. V.; Papkova, I. V.; Zakharov, V. M.; Erofeev, N. P.; Krylova, E. Yu.; Mrozowski, J.; Krysko, V. A.

2016-10-01

Mathematical models of continuous structural members (beams, plates and shells) subjected to an external additive white noise are studied. The structural members are considered as systems with infinite number of degrees of freedom. We show that in mechanical structural systems external noise can not only lead to quantitative changes in the system dynamics (that is obvious), but also cause the qualitative, and sometimes surprising changes in the vibration regimes. Furthermore, we show that scenarios of the transition from regular to chaotic regimes quantified by Fast Fourier Transform (FFT) can lead to erroneous conclusions, and a support of the wavelet analysis is needed. We have detected and illustrated the modifications of classical three scenarios of transition from regular vibrations to deterministic chaos. The carried out numerical experiment shows that the white noise lowers the threshold for transition into spatio-temporal chaotic dynamics. A transition into chaos via the proposed modified scenarios developed in this work is sensitive to small noise and significantly reduces occurrence of periodic vibrations. Increase of noise intensity yields decrease of the duration of the laminar signal range, i.e., time between two successive turbulent bursts decreases. Scenario of transition into chaos of the studied mechanical structures essentially depends on the control parameters, and it can be different in different zones of the constructed charts (control parameter planes). Furthermore, we found an interesting phenomenon, when increase of the noise intensity yields surprisingly the vibrational characteristics with a lack of noisy effect (chaos is destroyed by noise and windows of periodicity appear).

Temperature-driven Topological Phase Transition in MoTe2

NASA Astrophysics Data System (ADS)

Notis Berger, Ayelet; Andrade, Erick; Kerelsky, Alex; Cheong, Sang-Wook; Li, Jian; Bernevig, B. Andrei; Pasupathy, Abhay

The discovery of several candidates predicted to be weyl semimetals has made it possible to experimentally study weyl fermions and their exotic properties. One example is MoTe2, a transition metal dichalcogenide. At temperatures below 240 K it is predicted to be a type II Weyl semimetal with four Weyl points close to the fermi level. As with most weyl semimetals, the complicated band structure causes difficulty in distinguishing features related to bulk states and those related to topological fermi arc surface states characteristic of weyl semimetals. MoTe2 is unique because of its temperature-driven phase change. At high temperatures, MoTe2 is monoclinic, with trivial surface states. When cooled below 240K, it undergoes a first order phase transition to become an orthorhombic weyl semimetal with topologically protected fermi arc surface states. We present STM and STS measurements on MoTe2 crystals in both states. In the orthorhombic phase, we observe scattering that is consistent with the presence of the Fermi-arc surface states. Upon warming into the monoclinic phase, these features disappear in the observed interference patterns, providing direct evidence of the topological nature of the fermi arcs in the Weyl phase

The Pearling Transition Provides Evidence of Force-Driven Endosomal Tubulation during Salmonella Infection.

PubMed

Gao, Yunfeng; Spahn, Christoph; Heilemann, Mike; Kenney, Linda J

2018-06-19

Bacterial pathogens exploit eukaryotic pathways for their own end. Upon ingestion, Salmonella enterica serovar Typhimurium passes through the stomach and then catalyzes its uptake across the intestinal epithelium. It survives and replicates in an acidic vacuole through the action of virulence factors secreted by a type three secretion system located on Salmonella pathogenicity island 2 (SPI-2). Two secreted effectors, SifA and SseJ, are sufficient for endosomal tubule formation, which modifies the vacuole and enables Salmonella to replicate within it. Two-color, superresolution imaging of the secreted virulence factor SseJ and tubulin revealed that SseJ formed clusters of conserved size at regular, periodic intervals in the host cytoplasm. Analysis of SseJ clustering indicated the presence of a pearling effect, which is a force-driven, osmotically sensitive process. The pearling transition is an instability driven by membranes under tension; it is induced by hypotonic or hypertonic buffer exchange and leads to the formation of beadlike structures of similar size and regular spacing. Reducing the osmolality of the fixation conditions using glutaraldehyde enabled visualization of continuous and intact tubules. Correlation analysis revealed that SseJ was colocalized with the motor protein kinesin. Tubulation of the endoplasmic reticulum is driven by microtubule motors, and in the present work, we describe how Salmonella has coopted the microtubule motor kinesin to drive the force-dependent process of endosomal tubulation. Thus, endosomal tubule formation is a force-driven process catalyzed by Salmonella virulence factors secreted into the host cytoplasm during infection. IMPORTANCE This study represents the first example of using two-color, superresolution imaging to analyze the secretion of Salmonella virulence factors as they are secreted from the SPI-2 type three secretion system. Previous studies imaged effectors that were overexpressed in the host cytoplasm. The present work reveals an unusual force-driven process, the pearling transition, which indicates that Salmonella -induced filaments are under force through the interactions of effector molecules with the motor protein kinesin. This work provides a caution by highlighting how fixation conditions can influence the images observed.

Dynamical quantum phase transitions in discrete time crystals

NASA Astrophysics Data System (ADS)

Kosior, Arkadiusz; Sacha, Krzysztof

2018-05-01

Discrete time crystals are related to nonequilibrium dynamics of periodically driven quantum many-body systems where the discrete time-translation symmetry of the Hamiltonian is spontaneously broken into another discrete symmetry. Recently, the concept of phase transitions has been extended to nonequilibrium dynamics of time-independent systems induced by a quantum quench, i.e., a sudden change of some parameter of the Hamiltonian. There, the return probability of a system to the ground state reveals singularities in time which are dubbed dynamical quantum phase transitions. We show that the quantum quench in a discrete time crystal leads to dynamical quantum phase transitions where the return probability of a periodically driven system to a Floquet eigenstate before the quench reveals singularities in time. It indicates that dynamical quantum phase transitions are not restricted to time-independent systems and can be also observed in systems that are periodically driven. We discuss how the phenomenon can be observed in ultracold atomic gases.

Flow field topology of transient mixing driven by buoyancy

NASA Technical Reports Server (NTRS)

Duval, Walter M B.

2004-01-01

Transient mixing driven by buoyancy occurs through the birth of a symmetric Rayleigh-Taylor morphology (RTM) structure for large length scales. Beyond its critical bifurcation the RTM structure exhibits self-similarity and occurs on smaller and smaller length scales. The dynamics of the RTM structure, its nonlinear growth and internal collision, show that its genesis occurs from an explosive bifurcation which leads to the overlap of resonance regions in phase space. This event shows the coexistence of regular and chaotic regions in phase space which is corroborated with the existence of horseshoe maps. A measure of local chaos given by the topological entropy indicates that as the system evolves there is growth of uncertainty. Breakdown of the dissipative RTM structure occurs during the transition from explosive to catastrophic bifurcation; this event gives rise to annihilation of the separatrices which drives overlap of resonance regions. The global bifurcation of explosive and catastrophic events in phase space for the large length scale of the RTM structure serves as a template for which mixing occurs on smaller and smaller length scales. Copyright 2004 American Institute of Physics.

Hydrogen bond effects on compressional behavior of isotypic minerals: high-pressure polymorphism of cristobalite-like Be(OH) 2

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

Shelton, Hannah; Barkley, Madison C.; Downs, Robert T.

2016-05-31

Three isotypic crystals, SiO 2 (α-cristobalite), ε-Zn(OH) 2 (wülfingite), and Be(OH) 2 (β-behoite), with topologically identical frameworks of corner-connected tetrahedra, undergo displacive compression-driven phase transitions at similar pressures (1.5–2.0 GPa), but each transition is characterized by a different mechanism resulting in different structural modifications. In this study, we report the crystal structure of the high-pressure γ-phase of beryllium hydroxide and compare it with the high-pressure structures of the other two minerals. In Be(OH) 2, the transition from the ambient β-behoite phase with the orthorhombic space group P2 12 12 1 and ambient unit cell parameters a = 4.5403(4) Å, bmore » = 4.6253(5) Å, c = 7.0599(7) Å, to the high-pressure orthorhombic γ-polymorph with space group Fdd2 and unit cell parameters (at 5.3(1) GPa) a = 5.738(2) Å, b = 6.260(3) Å, c = 7.200(4) Å takes place between 1.7 and 3.6 GPa. This transition is essentially second order, is accompanied by a negligible volume discontinuity, and exhibits both displacive and reversible character. The mechanism of the phase transition results in a change to the hydrogen bond connectivities and rotation of the BeO 4 tetrahedra.« less

The Structural Phase Transition in Deuterated Benzil, C 14D 10O 2

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

Goosens, D. J.; Welberry, T. R.; Hagen, Mark E

2006-01-01

Neutron inelastic scattering has been used to examine the structural phase transition in deuterated benzil C{sub 14}D{sub 10}O{sub 2}. The transition in benzil, in which the unit cell goes from a trigonal P3{sub 1}21 unit cell above T{sub c} to a cell doubled P2{sub 1} unit cell below T{sub c}, leads to the emergence of a Bragg peak at the M-point of the high temperature Brillouin zone. It has previously been suggested that the softening of a transverse optic phonon at the {lambda}-point leads to the triggering of an instability at the M-point causing the transition to occur. This suggestionmore » has been investigated by measuring the phonon spectrum at the M-point for a range of temperatures above T{sub c} and the phonon dispersion relation along the {lambda}-M direction just above T{sub c}. It is found that the transverse acoustic phonon at the M-point is of lower energy than the {lambda}-point optic mode and has a softening with temperature as T approaches T{sub c} from above that is much faster than that of the {lambda}-point optic mode. This behavior is inconsistent with the view that the {lambda}-point mode is responsible for triggering the phase transition. Rather the structural phase transition in benzil appears to be driven by a conventional soft TA mode at the M-point.« less

Structural phase transition in deuterated benzil C{sub 14}D{sub 10}O{sub 2}: Neutron inelastic scattering

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

Goossens, D. J.; Welberry, T. R.; Hagen, M. E.

2006-04-01

Neutron inelastic scattering has been used to examine the structural phase transition in deuterated benzil C{sub 14}D{sub 10}O{sub 2}. The transition in benzil, in which the unit cell goes from a trigonal P3{sub 1}21 unit cell above T{sub C} to a cell doubled P2{sub 1} unit cell below T{sub C}, leads to the emergence of a Bragg peak at the M-point of the high temperature Brillouin zone. It has previously been suggested that the softening of a transverse optic phonon at the {gamma}-point leads to the triggering of an instability at the M-point causing the transition to occur. This suggestionmore » has been investigated by measuring the phonon spectrum at the M-point for a range of temperatures above T{sub C} and the phonon dispersion relation along the {gamma}-M direction just above T{sub C}. It is found that the transverse acoustic phonon at the M-point is of lower energy than the {gamma}-point optic mode and has a softening with temperature as T approaches T{sub C} from above that is much faster than that of the {gamma}-point optic mode. This behavior is inconsistent with the view that the {gamma}-point mode is responsible for triggering the phase transition. Rather the structural phase transition in benzil appears to be driven by a conventional soft TA mode at the M-point.« less

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

Doan-Nguyen, Vicky V. T.; Subrahmanyam, Kota S.; Butala, Megan M.

Sulfur cathodes in conversion reaction batteries offer high gravimetric capacity but suffer from parasitic polysulfide shuttling. We demonstrate here that transition metal chalcogels of approximate formula MoS 3.4 achieve a high gravimetric capacity close to 600 mAh g –1 (close to 1000 mAh g –1 on a sulfur basis) as electrode materials for lithium-ion batteries. Transition metal chalcogels are amorphous and comprise polysulfide chains connected by inorganic linkers. The linkers appear to act as a “glue” in the electrode to prevent polysulfide shuttling. The Mo chalcogels function as electrodes in carbonate- and ether-based electrolytes, which further provides evidence of polysulfidemore » solubility not being a limiting issue. We employ X-ray spectroscopy and operando pair distribution function techniques to elucidate the structural evolution of the electrode. Raman and X-ray photoelectron spectroscopy track the chemical moieties that arise during the anion-redox-driven processes. As a result, we find the redox state of Mo remains unchanged across the electrochemical cycling and, correspondingly, the redox is anion-driven.« less

Modification in structure, phase transition, and magnetic property of metallic gallium driven by atom-molecule interactions.

PubMed

Song, Le Xin; Chen, Jie; Zhu, Lin Hong; Xia, Juan; Yang, Jun

2011-09-05

The present work supports a novel paradigm in which the surface structure and stacking behavior of metallic gallium (Ga) were significantly influenced by the preparation process in the presence of organic small molecules (ethanol, acetone, dichloromethane, and diethyl ether). The extent of the effect strongly depends on the polarity of the molecules. Especially, a series of new atom-molecule aggregates consisting of metallic Ga and macrocyclic hosts (cyclodextrins, CDs) were prepared and characterized by various techniques. A comprehensive comparative analysis between free metallic Ga and the Ga samples obtained provides important and at present rare information on the modification in structure, phase transition, and magnetic property of Ga driven by atom-molecule interactions. First, there is a notable difference in microstructure and electronic structure between the different types of Ga samples. Second, differential scanning calorimetry analysis gives us a complete picture (such as the occurrence of a series of metastable phases of Ga in the presence of CDs) that has allowed us to consider that Ga atoms were protected by the shielding effect provided by the cavities of CDs. Third, the metallic Ga distributed in the aggregates exhibits very interesting magnetic property compared to free metallic Ga, such as the uniform zero-field-cooled and field-cooled magnetization processes, the enhanced responses in magnetization to temperature and applied field, and the fundamental change in shape of magnetic hysteresis loops. These significant changes in structural transformation and physical property of Ga provide a novel insight into the understanding of atom-molecule interactions between metallic atoms and organic molecules.

Model‐Based Approach to Predict Adherence to Protocol During Antiobesity Trials

PubMed Central

Sharma, Vishnu D.; Combes, François P.; Vakilynejad, Majid; Lahu, Gezim; Lesko, Lawrence J.

2017-01-01

Abstract Development of antiobesity drugs is continuously challenged by high dropout rates during clinical trials. The objective was to develop a population pharmacodynamic model that describes the temporal changes in body weight, considering disease progression, lifestyle intervention, and drug effects. Markov modeling (MM) was applied for quantification and characterization of responder and nonresponder as key drivers of dropout rates, to ultimately support the clinical trial simulations and the outcome in terms of trial adherence. Subjects (n = 4591) from 6 Contrave® trials were included in this analysis. An indirect‐response model developed by van Wart et al was used as a starting point. Inclusion of drug effect was dose driven using a population dose‐ and time‐dependent pharmacodynamic (DTPD) model. Additionally, a population‐pharmacokinetic parameter‐ and data (PPPD)‐driven model was developed using the final DTPD model structure and final parameter estimates from a previously developed population pharmacokinetic model based on available Contrave® pharmacokinetic concentrations. Last, MM was developed to predict transition rate probabilities among responder, nonresponder, and dropout states driven by the pharmacodynamic effect resulting from the DTPD or PPPD model. Covariates included in the models and parameters were diabetes mellitus and race. The linked DTPD‐MM and PPPD‐MM was able to predict transition rates among responder, nonresponder, and dropout states well. The analysis concluded that body‐weight change is an important factor influencing dropout rates, and the MM depicted that overall a DTPD model‐driven approach provides a reasonable prediction of clinical trial outcome probabilities similar to a pharmacokinetic‐driven approach. PMID:28858397

The nature of photoinduced phase transition and metastable states in vanadium dioxide

DOE PAGES

Tao, Zhensheng; Zhou, Faran; Han, Tzong-Ru T.; ...

2016-12-16

Photoinduced threshold switching processes that lead to bistability and the formation of metastable phases in photoinduced phase transition of VO 2 are elucidated through ultrafast electron diffraction and diffusive scattering techniques with varying excitation wavelengths. We uncover two distinct regimes of the dynamical phase change: a nearly instantaneous crossover into an intermediate state and its decay led by lattice instabilities over 10 ps timescales. The structure of this intermediate state is identified to be monoclinic, but more akin to M 2 rather than M1 based on structure refinements. The extinction of all major monoclinic features within just a few picosecondsmore » at the above-threshold-level (~20%) photoexcitations and the distinct dynamics in diffusive scattering that represents medium-range atomic fluctuations at two photon wavelengths strongly suggest a density-driven and nonthermal pathway for the initial process of the photoinduced phase transition. These results highlight the critical roles of electron correlations and lattice instabilities in driving and controlling phase transformations far from equilibrium.« less

Structural transition and orbital glass physics in near-itinerant CoV 2O 4

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

Reig-i-Plessis, D.; Casavant, D.; Garlea, Vasile O.

2016-01-25

In this study, the ferrimagnetic spinel CoV 2O 4 has been a topic of intense recent interest, both as a frustrated insulator with unquenched orbital degeneracy and as a near-itinerant magnet which can be driven metallic with moderate applied pressure. Here, we report on our recent neutron di raction and inelastic scattering measurements on powders with minimal cation site disorder. Our main new result is the identification of a weak (Δa/a ~ 10 –4), first order structural phase transition at T* = 90 K, the same temperature where spin canting was seen in recent single crystal measurements. This transition ismore » characterized by a short-range distortion of oxygen octahedral positions, and inelastic data further establish a weak 1.25meV spin gap at low temperature. Together, these findings provide strong support for the local orbital picture and the existence of an orbital glass state at temperatures below T*.« less

The nature of photoinduced phase transition and metastable states in vanadium dioxide

PubMed Central

Tao, Zhensheng; Zhou, Faran; Han, Tzong-Ru T.; Torres, David; Wang, Tongyu; Sepulveda, Nelson; Chang, Kiseok; Young, Margaret; Lunt, Richard R.; Ruan, Chong-Yu

2016-01-01

Photoinduced threshold switching processes that lead to bistability and the formation of metastable phases in photoinduced phase transition of VO2 are elucidated through ultrafast electron diffraction and diffusive scattering techniques with varying excitation wavelengths. We uncover two distinct regimes of the dynamical phase change: a nearly instantaneous crossover into an intermediate state and its decay led by lattice instabilities over 10 ps timescales. The structure of this intermediate state is identified to be monoclinic, but more akin to M2 rather than M1 based on structure refinements. The extinction of all major monoclinic features within just a few picoseconds at the above-threshold-level (~20%) photoexcitations and the distinct dynamics in diffusive scattering that represents medium-range atomic fluctuations at two photon wavelengths strongly suggest a density-driven and nonthermal pathway for the initial process of the photoinduced phase transition. These results highlight the critical roles of electron correlations and lattice instabilities in driving and controlling phase transformations far from equilibrium. PMID:27982066

The nature of photoinduced phase transition and metastable states in vanadium dioxide

NASA Astrophysics Data System (ADS)

Tao, Zhensheng; Zhou, Faran; Han, Tzong-Ru T.; Torres, David; Wang, Tongyu; Sepulveda, Nelson; Chang, Kiseok; Young, Margaret; Lunt, Richard R.; Ruan, Chong-Yu

2016-12-01

Photoinduced threshold switching processes that lead to bistability and the formation of metastable phases in photoinduced phase transition of VO2 are elucidated through ultrafast electron diffraction and diffusive scattering techniques with varying excitation wavelengths. We uncover two distinct regimes of the dynamical phase change: a nearly instantaneous crossover into an intermediate state and its decay led by lattice instabilities over 10 ps timescales. The structure of this intermediate state is identified to be monoclinic, but more akin to M2 rather than M1 based on structure refinements. The extinction of all major monoclinic features within just a few picoseconds at the above-threshold-level (~20%) photoexcitations and the distinct dynamics in diffusive scattering that represents medium-range atomic fluctuations at two photon wavelengths strongly suggest a density-driven and nonthermal pathway for the initial process of the photoinduced phase transition. These results highlight the critical roles of electron correlations and lattice instabilities in driving and controlling phase transformations far from equilibrium.

Resistance noise spectroscopy across the thermally and electrically driven metal-insulator transitions in VO2 nanobeams

NASA Astrophysics Data System (ADS)

Alsaqqa, Ali; Kilcoyne, Colin; Singh, Sujay; Horrocks, Gregory; Marley, Peter; Banerjee, Sarbajit; Sambandamurthy, G.

Vanadium dioxide (VO2) is a strongly correlated material that exhibits a sharp thermally driven metal-insulator transition at Tc ~ 340 K. The transition can also be triggered by a DC voltage in the insulating phase with a threshold (Vth) behavior. The mechanisms behind these transitions are hotly discussed and resistance noise spectroscopy is a suitable tool to delineate different transport mechanisms in correlated systems. We present results from a systematic study of the low frequency (1 mHz < f < 10 Hz) noise behavior in VO2 nanobeams across the thermally and electrically driven transitions. In the thermal transition, the power spectral density (PSD) of the resistance noise is unchanged as we approach Tc from 300 K and an abrupt drop in the magnitude is seen above Tc and it remains unchanged till 400 K. However, the noise behavior in the electrically driven case is distinctly different: as the voltage is ramped from zero, the PSD gradually increases by an order of magnitude before reaching Vth and an abrupt increase is seen at Vth. The noise magnitude decreases above Vth, approaching the V = 0 value. The individual roles of percolation, Joule heating and signatures of correlated behavior will be discussed. This work is supported by NSF DMR 0847324.

High-Dimensional Disorder-Driven Phenomena in Weyl Semimetals, Semiconductors, and Related Systems

NASA Astrophysics Data System (ADS)

Syzranov, Sergey V.; Radzihovsky, Leo

2018-03-01

It is commonly believed that a noninteracting disordered electronic system can undergo only the Anderson metal-insulator transition. It has been suggested, however, that a broad class of systems can display disorder-driven transitions distinct from Anderson localization that have manifestations in the disorder-averaged density of states, conductivity, and other observables. Such transitions have received particular attention in the context of recently discovered 3D Weyl and Dirac materials but have also been predicted in cold-atom systems with long-range interactions, quantum kicked rotors, and all sufficiently high-dimensional systems. Moreover, such systems exhibit unconventional behavior of Lifshitz tails, energy-level statistics, and ballistic-transport properties. Here, we review recent progress and the status of results on non-Anderson disorder-driven transitions and related phenomena.

Critical exponents of the disorder-driven superfluid-insulator transition in one-dimensional Bose-Einstein condensates

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

Cestari, J. C. C.; Foerster, A.; Gusmao, M. A.

2011-11-15

We investigate the nature of the superfluid-insulator quantum phase transition driven by disorder for noninteracting ultracold atoms on one-dimensional lattices. We consider two different cases: Anderson-type disorder, with local energies randomly distributed, and pseudodisorder due to a potential incommensurate with the lattice, which is usually called the Aubry-Andre model. A scaling analysis of numerical data for the superfluid fraction for different lattice sizes allows us to determine quantum critical exponents characterizing the disorder-driven superfluid-insulator transition. We also briefly discuss the effect of interactions close to the noninteracting quantum critical point of the Aubry-Andre model.

Crystal-to-glass-transition induced elastic anomaly of cerium-iron multilayer films and texture-related mechanical properties after hydrogenation

NASA Astrophysics Data System (ADS)

Hassdorf, R.; Arend, M.; Felsch, W.

1995-04-01

The flexural modulus EF of pure and hydrided cerium-iron multilayer films has been measured at 300 K as a function of the modulation wavelength Λ using a vibrating-reed technique. EF is strongly correlated to the structure of the layered systems. In the pure Ce/Fe multilayers, the Fe sublayers show a structural transition from an amorphous to the bcc crystalline phase for a thickness near 20 Å. At this transition, the modulus EF is reduced by ~70%. The elastic softening occurs already, as a precursor to the structural change, for the crystalline Fe sublayers somewhat above the thickness for amorphous growth. This behavior reveals close similarities to the crystal-to-glass transition in bulk metallic alloys and compounds which seems to be driven by a shear instability of the crystal lattice. Hydrogenation leads to multilayers built of CeH~2/Fe. The Fe sublayers grow in the bcc structure above 10 Å, with a pronounced (110) or (111) texture for low- or room-temperature deposition. The flexural moduli are larger as compared to the nonhydrided multilayers and distinctly different for the two Fe textures. A simple calculation shows that the texture-related differences mainly result from the bulk properties of the Fe layers, but a contribution of interfacial effects cannot be excluded.

Inverted micellar intermediates and the transitions between lamellar, cubic, and inverted hexagonal lipid phases. II. Implications for membrane-membrane interactions and membrane fusion.

PubMed Central

Siegel, D P

1986-01-01

Results of a kinetic model of thermotropic L alpha----HII phase transitions are used to predict the types and order-of-magnitude rates of interactions between unilamellar vesicles that can occur by intermediates in the L alpha----HII phase transition. These interactions are: outer monolayer lipid exchange between vesicles; vesicle leakage subsequent to aggregation; and (only in systems with ratios of L alpha and HII phase structural dimensions in a certain range or with unusually large bilayer lateral compressibilities) vesicle fusion with retention of contents. It was previously proposed that inverted micellar structures mediate membrane fusion. These inverted micellar structures are thought to form in all systems with such transitions. However, I show that membrane fusion probably occurs via structures that form from these inverted micellar intermediates, and that fusion should occur in only a sub-set of lipid systems that can adopt the HII phase. For single-component phosphatidylethanolamine (PE) systems with thermotropic L alpha----HII transitions, lipid exchange should be observed starting at temperatures several degrees below TH and at all higher temperatures, where TH is the L alpha----HII transition temperature. At temperatures above TH, the HII phase forms between apposed vesicles, and eventually ruptures them (leakage). In most single-component PE systems, fusion via L alpha----HII transition intermediates should not occur. This is the behavior observed by Bentz, Ellens, Lai, Szoka, et al. in PE vesicle systems. Fusion is likely to occur under circumstances in which multilamellar samples of lipid form the so-called "inverted cubic" or "isotropic" phase. This is as observed in the mono-methyl DOPE system (Ellens, H., J. Bentz, and F. C. Szoka. 1986. Fusion of phosphatidylethanolamine containing liposomes and the mechanism of the L alpha-HII phase transition. Biochemistry. In press.) In lipid systems with L alpha----HII transitions driven by cation binding (e.g., Ca2+-cardiolipin), fusion should be more frequent than in thermotropic systems. PMID:3719075

Shape Transitions and Lattice Structuring of Ceramide-Enriched Domains Generated by Sphingomyelinase in Lipid Monolayers

PubMed Central

Härtel, Steffen; Fanani, María Laura; Maggio, Bruno

2005-01-01

Sphingomyelinases (SMases) hydrolyze the membrane constituent sphingomyelin (SM) to phosphocholine and ceramide (Cer). Growing evidence supports that SMase-induced SM→Cer conversion leads to the formation of lateral Cer-enriched domains which drive structural reorganization in lipid membranes. We previously provided visual evidence in real-time for the formation of Cer-enriched domains in SM monolayers through the action of the neutral Bacillus cereus SMase. In this work, we disclose a succession of discrete morphologic transitions and lateral organization of Cer-enriched domains that underlay the SMase-generated surface topography. We further reveal how these structural parameters couple to the generation of two-dimensional electrostatic fields, based upon the specific orientation of the lipid dipole moments in the Cer-enriched domains. Advanced image processing routines in combination with time-resolved epifluorescence microscopy on Langmuir monolayers revealed: 1), spontaneous nucleation and circular growth of Cer-enriched domains after injection of SMase into the subphase of the SM monolayer; 2), domain-intrinsic discrete transitions from circular to periodically undulating shapes followed by a second transition toward increasingly branched morphologies; 3), lateral superstructure organization into predominantly hexagonal domain lattices; 4), formation of super-superstructures by the hexagonal lattices; and 5), rotationally and laterally coupled domain movement before domain border contact. All patterns proved to be specific for the SMase-driven system since they could not be observed with Cer-enriched domains generated by defined mixtures of SM/Cer in enzyme-free monolayers at the same surface pressure (Π = 10 mN/m). Following the theories of lateral shape transitions, dipolar electrostatic interactions of lipid domains, and direct determinations of the monolayer dipole potential, our data show that SMase induces a domain-specific packing and orientation of the molecular dipole moments perpendicular to the air/water interface. In consequence, protein-driven generation of specific out-of-equilibrium states, an accepted concept for maintenance of transmembrane lipid asymmetry, must also be considered on the lateral level. Lateral enzyme-specific out-of-equilibrium organization of lipid domains represents a new level of signal transduction from local (nm) to long-range (μm) scales. The cross-talk between lateral domain structures and dipolar electrostatic fields adds new perspectives to the mechanisms of SMase-mediated signal transduction in biological membranes. PMID:15489298

Modeling Temporal Behavior in Large Networks: A Dynamic Mixed-Membership Model

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

Rossi, R; Gallagher, B; Neville, J

Given a large time-evolving network, how can we model and characterize the temporal behaviors of individual nodes (and network states)? How can we model the behavioral transition patterns of nodes? We propose a temporal behavior model that captures the 'roles' of nodes in the graph and how they evolve over time. The proposed dynamic behavioral mixed-membership model (DBMM) is scalable, fully automatic (no user-defined parameters), non-parametric/data-driven (no specific functional form or parameterization), interpretable (identifies explainable patterns), and flexible (applicable to dynamic and streaming networks). Moreover, the interpretable behavioral roles are generalizable, computationally efficient, and natively supports attributes. We applied ourmore » model for (a) identifying patterns and trends of nodes and network states based on the temporal behavior, (b) predicting future structural changes, and (c) detecting unusual temporal behavior transitions. We use eight large real-world datasets from different time-evolving settings (dynamic and streaming). In particular, we model the evolving mixed-memberships and the corresponding behavioral transitions of Twitter, Facebook, IP-Traces, Email (University), Internet AS, Enron, Reality, and IMDB. The experiments demonstrate the scalability, flexibility, and effectiveness of our model for identifying interesting patterns, detecting unusual structural transitions, and predicting the future structural changes of the network and individual nodes.« less

Rapid deceleration-driven wetting transition during pendant drop deposition on superhydrophobic surfaces.

PubMed

Kwon, Hyuk-Min; Paxson, Adam T; Varanasi, Kripa K; Patankar, Neelesh A

2011-01-21

A hitherto unknown mechanism for wetting transition is reported. When a pendant drop settles upon deposition, there is a virtual "collision" where its center of gravity undergoes rapid deceleration. This induces a high water hammer-type pressure that causes wetting transition. A new phase diagram shows that both large and small droplets can transition to wetted states due to the new deceleration driven and the previously known Laplace mechanisms, respectively. It is explained how the attainment of a nonwetted Cassie-Baxter state is more restrictive than previously known.

Rapid Deceleration-Driven Wetting Transition during Pendant Drop Deposition on Superhydrophobic Surfaces

NASA Astrophysics Data System (ADS)

Kwon, Hyuk-Min; Paxson, Adam T.; Varanasi, Kripa K.; Patankar, Neelesh A.

2011-01-01

A hitherto unknown mechanism for wetting transition is reported. When a pendant drop settles upon deposition, there is a virtual “collision” where its center of gravity undergoes rapid deceleration. This induces a high water hammer-type pressure that causes wetting transition. A new phase diagram shows that both large and small droplets can transition to wetted states due to the new deceleration driven and the previously known Laplace mechanisms, respectively. It is explained how the attainment of a nonwetted Cassie-Baxter state is more restrictive than previously known.

Thermochromic halide perovskite solar cells.

PubMed

Lin, Jia; Lai, Minliang; Dou, Letian; Kley, Christopher S; Chen, Hong; Peng, Fei; Sun, Junliang; Lu, Dylan; Hawks, Steven A; Xie, Chenlu; Cui, Fan; Alivisatos, A Paul; Limmer, David T; Yang, Peidong

2018-03-01

Smart photovoltaic windows represent a promising green technology featuring tunable transparency and electrical power generation under external stimuli to control the light transmission and manage the solar energy. Here, we demonstrate a thermochromic solar cell for smart photovoltaic window applications utilizing the structural phase transitions in inorganic halide perovskite caesium lead iodide/bromide. The solar cells undergo thermally-driven, moisture-mediated reversible transitions between a transparent non-perovskite phase (81.7% visible transparency) with low power output and a deeply coloured perovskite phase (35.4% visible transparency) with high power output. The inorganic perovskites exhibit tunable colours and transparencies, a peak device efficiency above 7%, and a phase transition temperature as low as 105 °C. We demonstrate excellent device stability over repeated phase transition cycles without colour fade or performance degradation. The photovoltaic windows showing both photoactivity and thermochromic features represent key stepping-stones for integration with buildings, automobiles, information displays, and potentially many other technologies.

Topological phase transitions and quantum Hall effect in the graphene family

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

Ledwith, Patrick John; Kort-Kamp, Wilton Junior de Melo; Dalvit, Diego Alejandro Roberto

Monolayer staggered materials of the graphene family present intrinsic spin-orbit coupling and can be driven through several topological phase transitions using external circularly polarized lasers and static electric or magnetic fields. We show how topological features arising from photoinduced phase transitions and the magnetic-field-induced quantum Hall effect coexist in these materials and simultaneously impact their Hall conductivity through their corresponding charge Chern numbers. We also show that the spectral response of the longitudinal conductivity contains signatures of the various phase-transition boundaries, that the transverse conductivity encodes information about the topology of the band structure, and that both present resonant peaksmore » which can be unequivocally associated with one of the four inequivalent Dirac cones present in these materials. As a result, this complex optoelectronic response can be probed with straightforward Faraday rotation experiments, allowing the study of the crossroads between quantum Hall physics, spintronics, and valleytronics.« less

Thermochromic halide perovskite solar cells

NASA Astrophysics Data System (ADS)

Lin, Jia; Lai, Minliang; Dou, Letian; Kley, Christopher S.; Chen, Hong; Peng, Fei; Sun, Junliang; Lu, Dylan; Hawks, Steven A.; Xie, Chenlu; Cui, Fan; Alivisatos, A. Paul; Limmer, David T.; Yang, Peidong

2018-03-01

Smart photovoltaic windows represent a promising green technology featuring tunable transparency and electrical power generation under external stimuli to control the light transmission and manage the solar energy. Here, we demonstrate a thermochromic solar cell for smart photovoltaic window applications utilizing the structural phase transitions in inorganic halide perovskite caesium lead iodide/bromide. The solar cells undergo thermally-driven, moisture-mediated reversible transitions between a transparent non-perovskite phase (81.7% visible transparency) with low power output and a deeply coloured perovskite phase (35.4% visible transparency) with high power output. The inorganic perovskites exhibit tunable colours and transparencies, a peak device efficiency above 7%, and a phase transition temperature as low as 105 °C. We demonstrate excellent device stability over repeated phase transition cycles without colour fade or performance degradation. The photovoltaic windows showing both photoactivity and thermochromic features represent key stepping-stones for integration with buildings, automobiles, information displays, and potentially many other technologies.

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.

Topological phase transitions and quantum Hall effect in the graphene family

NASA Astrophysics Data System (ADS)

Ledwith, P.; Kort-Kamp, W. J. M.; Dalvit, D. A. R.

2018-04-01

Monolayer staggered materials of the graphene family present intrinsic spin-orbit coupling and can be driven through several topological phase transitions using external circularly polarized lasers and static electric or magnetic fields. We show how topological features arising from photoinduced phase transitions and the magnetic-field-induced quantum Hall effect coexist in these materials and simultaneously impact their Hall conductivity through their corresponding charge Chern numbers. We also show that the spectral response of the longitudinal conductivity contains signatures of the various phase-transition boundaries, that the transverse conductivity encodes information about the topology of the band structure, and that both present resonant peaks which can be unequivocally associated with one of the four inequivalent Dirac cones present in these materials. This complex optoelectronic response can be probed with straightforward Faraday rotation experiments, allowing the study of the crossroads between quantum Hall physics, spintronics, and valleytronics.

Topological phase transitions and quantum Hall effect in the graphene family

DOE PAGES

Ledwith, Patrick John; Kort-Kamp, Wilton Junior de Melo; Dalvit, Diego Alejandro Roberto

2018-04-15

Monolayer staggered materials of the graphene family present intrinsic spin-orbit coupling and can be driven through several topological phase transitions using external circularly polarized lasers and static electric or magnetic fields. We show how topological features arising from photoinduced phase transitions and the magnetic-field-induced quantum Hall effect coexist in these materials and simultaneously impact their Hall conductivity through their corresponding charge Chern numbers. We also show that the spectral response of the longitudinal conductivity contains signatures of the various phase-transition boundaries, that the transverse conductivity encodes information about the topology of the band structure, and that both present resonant peaksmore » which can be unequivocally associated with one of the four inequivalent Dirac cones present in these materials. As a result, this complex optoelectronic response can be probed with straightforward Faraday rotation experiments, allowing the study of the crossroads between quantum Hall physics, spintronics, and valleytronics.« less

Efficient excitation of nonlinear phonons via chirped pulses: Induced structural phase transitions

NASA Astrophysics Data System (ADS)

Itin, A. P.; Katsnelson, M. I.

2018-05-01

Nonlinear phononics play important role in strong laser-solid interactions. We discuss a dynamical protocol for efficient phonon excitation, considering recent inspiring proposals: inducing ferroelectricity in paraelectric perovskites, and inducing structural deformations in cuprates [Subedi et al., Phys. Rev. B 89, 220301(R) (2014), 10.1103/PhysRevB.89.220301; Phys. Rev. B 95, 134113 (2017), 10.1103/PhysRevB.95.134113]. High-frequency phonon modes are driven by midinfrared pulses, and coupled to lower-frequency modes those indirect excitations cause structural deformations. We study in more detail the case of KTaO3 without strain, where it was not possible to excite the needed low-frequency phonon mode by resonant driving of the higher frequency one. Behavior of the system is explained using a reduced model of coupled driven nonlinear oscillators. We find a dynamical mechanism which prevents effective excitation at resonance driving. To induce ferroelectricity, we employ driving with sweeping frequency, realizing so-called capture into resonance. The method can be applied to many other related systems.

Doping-Based Stabilization of the M2 Phase in Free-Standing VO2 Nanostructures at Room Temperature

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

Strelcov, Evgheni; Tselev, Alexander; Ivanov, Ilia N

2012-01-01

A new high-yield method of doping VO2 nanostructures with aluminum is proposed, which renders possible stabilization of the monoclinic M2 phase in free-standing nanoplatelets in ambient conditions and opens an opportunity for realization of a purely electronic Mott Transition Field-Effect Transistor without an accompanying structural transition. The synthesized free-standing M2-phase nanostructures are shown to have very high crystallinity and an extremely sharp temperature-driven metal-insulator transition. A combination of x-ray microdiffraction, micro-Raman spectroscopy, Energy-Dispersive X-ray spectroscopy, and four-probe electrical measurements allowed thorough characterization of the doped nanostructures. Light is shed onto some aspects of the nanostructure growth, and the temperature-doping levelmore » phase diagram is established.« less

Quantum transitions driven by one-bond defects in quantum Ising rings.

PubMed

Campostrini, Massimo; Pelissetto, Andrea; Vicari, Ettore

2015-04-01

We investigate quantum scaling phenomena driven by lower-dimensional defects in quantum Ising-like models. We consider quantum Ising rings in the presence of a bond defect. In the ordered phase, the system undergoes a quantum transition driven by the bond defect between a magnet phase, in which the gap decreases exponentially with increasing size, and a kink phase, in which the gap decreases instead with a power of the size. Close to the transition, the system shows a universal scaling behavior, which we characterize by computing, either analytically or numerically, scaling functions for the low-level energy differences and the two-point correlation function. We discuss the implications of these results for the nonequilibrium dynamics in the presence of a slowly varying parallel magnetic field h, when going across the first-order quantum transition at h=0.

Transitioning from a single-phase fluid to a porous medium: a boundary layer approach

NASA Astrophysics Data System (ADS)

Dalwadi, Mohit P.; Chapman, S. Jon; Oliver, James M.; Waters, Sarah L.

2014-11-01

Pressure-driven laminar channel flow is a classic problem in fluid mechanics, and the resultant Poiseuille flow is one of the few exact solutions to the Navier-Stokes equations. If the channel interior is a porous medium (governed by Darcy's law) rather than a single-phase fluid, the resultant behaviour is plug flow. But what happens when these two flow regions are coupled, as is the case for industrial membrane filtration systems or biological tissue engineering problems? How does one flow transition to the other? We use asymptotic methods to investigate pressure-driven flow through a long channel completely blocked by a finite-length porous obstacle. We analytically solve for the flow at both small and large Reynolds number (whilst remaining within the laminar regime). The boundary layer structure is surprisingly intricate for large Reynolds number. In that limit, the structure is markedly different depending on whether there is inflow or outflow through the porous medium, there being six asymptotic regions for inflow and three for outflow. We have extended this result to a wide class of 3D porous obstacles within a Hele-Shaw cell. We obtain general boundary conditions to couple the outer flows, and find that these conditions are far from obvious at higher order.

Superconductivity in Weyl semimetal candidate MoTe2.

PubMed

Qi, Yanpeng; Naumov, Pavel G; Ali, Mazhar N; Rajamathi, Catherine R; Schnelle, Walter; Barkalov, Oleg; Hanfland, Michael; Wu, Shu-Chun; Shekhar, Chandra; Sun, Yan; Süß, Vicky; Schmidt, Marcus; Schwarz, Ulrich; Pippel, Eckhard; Werner, Peter; Hillebrand, Reinald; Förster, Tobias; Kampert, Erik; Parkin, Stuart; Cava, R J; Felser, Claudia; Yan, Binghai; Medvedev, Sergey A

2016-03-14

Transition metal dichalcogenides have attracted research interest over the last few decades due to their interesting structural chemistry, unusual electronic properties, rich intercalation chemistry and wide spectrum of potential applications. Despite the fact that the majority of related research focuses on semiconducting transition-metal dichalcogenides (for example, MoS2), recently discovered unexpected properties of WTe2 are provoking strong interest in semimetallic transition metal dichalcogenides featuring large magnetoresistance, pressure-driven superconductivity and Weyl semimetal states. We investigate the sister compound of WTe2, MoTe2, predicted to be a Weyl semimetal and a quantum spin Hall insulator in bulk and monolayer form, respectively. We find that bulk MoTe2 exhibits superconductivity with a transition temperature of 0.10 K. Application of external pressure dramatically enhances the transition temperature up to maximum value of 8.2 K at 11.7 GPa. The observed dome-shaped superconductivity phase diagram provides insights into the interplay between superconductivity and topological physics.

Superconductivity in Weyl semimetal candidate MoTe2

PubMed Central

Qi, Yanpeng; Naumov, Pavel G.; Ali, Mazhar N.; Rajamathi, Catherine R.; Schnelle, Walter; Barkalov, Oleg; Hanfland, Michael; Wu, Shu-Chun; Shekhar, Chandra; Sun, Yan; Süß, Vicky; Schmidt, Marcus; Schwarz, Ulrich; Pippel, Eckhard; Werner, Peter; Hillebrand, Reinald; Förster, Tobias; Kampert, Erik; Parkin, Stuart; Cava, R. J.; Felser, Claudia; Yan, Binghai; Medvedev, Sergey A.

2016-01-01

Transition metal dichalcogenides have attracted research interest over the last few decades due to their interesting structural chemistry, unusual electronic properties, rich intercalation chemistry and wide spectrum of potential applications. Despite the fact that the majority of related research focuses on semiconducting transition-metal dichalcogenides (for example, MoS2), recently discovered unexpected properties of WTe2 are provoking strong interest in semimetallic transition metal dichalcogenides featuring large magnetoresistance, pressure-driven superconductivity and Weyl semimetal states. We investigate the sister compound of WTe2, MoTe2, predicted to be a Weyl semimetal and a quantum spin Hall insulator in bulk and monolayer form, respectively. We find that bulk MoTe2 exhibits superconductivity with a transition temperature of 0.10 K. Application of external pressure dramatically enhances the transition temperature up to maximum value of 8.2 K at 11.7 GPa. The observed dome-shaped superconductivity phase diagram provides insights into the interplay between superconductivity and topological physics. PMID:26972450

Control of the metal-insulator transition in vanadium dioxide by modifying orbital occupancy

NASA Astrophysics Data System (ADS)

Aetukuri, Nagaphani B.; Gray, Alexander X.; Drouard, Marc; Cossale, Matteo; Gao, Li; Reid, Alexander H.; Kukreja, Roopali; Ohldag, Hendrik; Jenkins, Catherine A.; Arenholz, Elke; Roche, Kevin P.; Dürr, Hermann A.; Samant, Mahesh G.; Parkin, Stuart S. P.

2013-10-01

External control of the conductivity of correlated oxides is one of the most promising schemes for realizing energy-efficient electronic devices. Vanadium dioxide (VO2), an archetypal correlated oxide compound, undergoes a temperature-driven metal-insulator transition near room temperature with a concomitant change in crystal symmetry. Here, we show that the metal-insulator transition temperature of thin VO2(001) films can be changed continuously from ~285 to ~345K by varying the thickness of the RuO2 buffer layer (resulting in different epitaxial strains). Using strain-, polarization- and temperature-dependent X-ray absorption spectroscopy, in combination with X-ray diffraction and electronic transport measurements, we demonstrate that the transition temperature and the structural distortion across the transition depend on the orbital occupancy in the metallic state. Our findings open up the possibility of controlling the conductivity in atomically thin VO2 layers by manipulating the orbital occupancy by, for example, heterostructural engineering.

Hydration of dimethyldodecylamine-N-oxide: enthalpy and entropy driven processes.

PubMed

Kocherbitov, Vitaly; Söderman, Olle

2006-07-13

Dimethyldodecylamine-N-oxide (DDAO) has only one polar atom that is able to interact with water. Still, this surfactant shows very hydrophilic properties: in mixtures with water, it forms normal liquid crystalline phases and micelles. Moreover, there is data in the literature indicating that the hydration of this surfactant is driven by enthalpy while other studies show that hydration of surfactants and lipids typically is driven by entropy. Sorption calorimetry allows resolving enthalpic and entropic contributions to the free energy of hydration at constant temperature and thus directly determines the driving forces of hydration. The results of the present sorption calorimetric study show that the hydration of liquid crystalline phases of DDAO is driven by entropy, except for the hydration of the liquid crystalline lamellar phase which is co-driven by enthalpy. The exothermic heat effect of the hydration of the lamellar phase arises from formation of strong hydrogen bonds between DDAO and water. Another issue is the driving forces of the phase transitions caused by the hydration. The sorption calorimetric results show that the transitions from the lamellar to cubic and from the cubic to the hexagonal phase are driven by enthalpy. Transitions from solid phases to the liquid crystalline lamellar phase are entropically driven, while the formation of the monohydrate from the dry surfactant is driven by enthalpy. The driving forces of the transition from the hexagonal phase to the isotropic solution are close to zero. These sorption calorimetric results are in good agreement with the analysis of the binary phase diagram based on the van der Waals differential equation. The phase diagram of the DDAO-water system determined using DSC and sorption calorimetry is presented.

Orbital ordering-driven ferromagnetism in LaCoO3 nanowires

NASA Astrophysics Data System (ADS)

Wang, Yang; Fan, Hong Jin

2010-09-01

The structure and magnetic properties of LaCoO3 nanowires are investigated as a function of the diameter in the temperature range of 5-300 K. Ferromagnetism below 85 K is observed in these nanowires, in agreement with the recent observations in LaCoO3 epitaxial thin films and nanoparticles. With the diameter of nanowires decreasing, the unit-cell volume increases, while both the global and local structural distortions lessen, accompanied by the gradual enhancement of ferromagnetism. The structure analysis reveals that LaCoO3 nanowires exhibit a monoclinic distorted structure with I2/a space group in the entire investigated temperature range. Different from bulks, there is no clear spin-state transition occurring with temperature in LaCoO3 nanowires. There exists a noticeable Jahn-Teller (JT) distortion in the nanowires even at the lowest temperature, namely, orbital-ordered JT active Co3+ ions with intermediate-spin (IS) state persist at low temperatures, which is not observed in bulk LaCoO3. These results indicate that the ferromagnetism in the nanowires is driven by the orbital ordering of IS Co3+.

Non-equilibrium phase transitions in a driven-dissipative system of interacting bosons

NASA Astrophysics Data System (ADS)

Young, Jeremy T.; Foss-Feig, Michael; Gorshkov, Alexey V.; Maghrebi, Mohammad F.

2017-04-01

Atomic, molecular, and optical systems provide unique opportunities to study simple models of driven-dissipative many-body quantum systems. Typically, one is interested in the resultant steady state, but the non-equilibrium nature of the physics involved presents several problems in understanding its behavior theoretically. Recently, it has been shown that in many of these models, it is possible to map the steady-state phase transitions onto classical equilibrium phase transitions. In the language of Keldysh field theory, this relation typically only becomes apparent after integrating out massive fields near the critical point, leaving behind a single massless field undergoing near-equilibrium dynamics. In this talk, we study a driven-dissipative XXZ bosonic model and discover critical points at which two fields become gapless. Each critical point separates three different possible phases: a uniform phase, an anti-ferromagnetic phase, and a limit cycle phase. Furthermore, a description in terms of an equilibrium phase transition does not seem possible, so the associated phase transitions appear to be inherently non-equilibrium.

Ultrafast dynamics during the photoinduced phase transition in VO2

NASA Astrophysics Data System (ADS)

Wegkamp, Daniel; Stähler, Julia

2015-12-01

The phase transition of VO2 from a monoclinic insulator to a rutile metal, which occurs thermally at TC = 340 K, can also be driven by strong photoexcitation. The ultrafast dynamics during this photoinduced phase transition (PIPT) have attracted great scientific attention for decades, as this approach promises to answer the question of whether the insulator-to-metal (IMT) transition is caused by electronic or crystallographic processes through disentanglement of the different contributions in the time domain. We review our recent results achieved by femtosecond time-resolved photoelectron, optical, and coherent phonon spectroscopy and discuss them within the framework of a selection of latest, complementary studies of the ultrafast PIPT in VO2. We show that the population change of electrons and holes caused by photoexcitation launches a highly non-equilibrium plasma phase characterized by enhanced screening due to quasi-free carriers and followed by two branches of non-equilibrium dynamics: (i) an instantaneous (within the time resolution) collapse of the insulating gap that precedes charge carrier relaxation and significant ionic motion and (ii) an instantaneous lattice potential symmetry change that represents the onset of the crystallographic phase transition through ionic motion on longer timescales. We discuss the interconnection between these two non-thermal pathways with particular focus on the meaning of the critical fluence of the PIPT in different types of experiments. Based on this, we conclude that the PIPT threshold identified in optical experiments is most probably determined by the excitation density required to drive the lattice potential change rather than the IMT. These considerations suggest that the IMT can be driven by weaker excitation, predicting a transiently metallic, monoclinic state of VO2 that is not stabilized by the non-thermal structural transition and, thus, decays on ultrafast timescales.

Conformational Sampling and Nucleotide-Dependent Transitions of the GroEL Subunit Probed by Unbiased Molecular Dynamics Simulations

PubMed Central

Skjaerven, Lars; Grant, Barry; Muga, Arturo; Teigen, Knut; McCammon, J. Andrew; Reuter, Nathalie; Martinez, Aurora

2011-01-01

GroEL is an ATP dependent molecular chaperone that promotes the folding of a large number of substrate proteins in E. coli. Large-scale conformational transitions occurring during the reaction cycle have been characterized from extensive crystallographic studies. However, the link between the observed conformations and the mechanisms involved in the allosteric response to ATP and the nucleotide-driven reaction cycle are not completely established. Here we describe extensive (in total long) unbiased molecular dynamics (MD) simulations that probe the response of GroEL subunits to ATP binding. We observe nucleotide dependent conformational transitions, and show with multiple 100 ns long simulations that the ligand-induced shift in the conformational populations are intrinsically coded in the structure-dynamics relationship of the protein subunit. Thus, these simulations reveal a stabilization of the equatorial domain upon nucleotide binding and a concomitant “opening” of the subunit, which reaches a conformation close to that observed in the crystal structure of the subunits within the ADP-bound oligomer. Moreover, we identify changes in a set of unique intrasubunit interactions potentially important for the conformational transition. PMID:21423709

Three-dimensional TiO2/Au nanoparticles for plasmon enhanced photocatalysis

NASA Astrophysics Data System (ADS)

Yu, Jianyu; Zhou, Lin; Wang, Yang; Tan, Yingling; Wang, Zhenlin; Zhu, Shining; Zhu, Jia

2018-03-01

The mechanisms of plasmonic nanostructures assisted photocatalytic processes are fundamental and of great importance and interest for decades. Therefore, we adopt a unique porous structure of three-dimensional TiO2/Au nanoparticles to experimentally explore the potential mechanisms of rhodamine B (RhB) based photocatalytic degradation. The highly efficient absorbance measured across the entire ultraviolet and infrared regions shows the broadband light harvesting capability and photocatalytic activity, in which the direct bandgap transition, plasmon sensitization as well as the plasmonic photothermal effect can be beneficial for the photocatalytic reaction. The RhB photocatalytic degradation experiments were conducted systematically under solar irradiance with finely chosen optical filters. Apart from the ultraviolet-driven degradation of TiO2, the plasmon assisted photocatalytic rate of our TiO2/Au structure can be enhanced by >30% as compared to the referenced TiO2 structure (equivalent to 2-4 times promotion with respect to the same quantity of the active material TiO2). Detailed wavelength-dependent analyses have revealed that the visible-driven degradation rate can be enhanced by 10 times because of the plasmon sensitization effect; while infrared-driven degradation rate is enhanced by 4 times as well for the plasmonic photothermal effect, respectively. Our experimental results may provide a clear understanding for the wavelength-dependent plasmon enhanced photocatalytic processes.

The role of zonal flows and predator–prey oscillations in triggering the formation of edge and core transport barriers

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

Schmitz, Lothar; Zeng, Lei; Rhodes, Terry L.

2014-04-24

Here, we present direct evidence of low frequency, radially sheared, turbulence-driven flows (zonal flows (ZFs)) triggering edge transport barrier formation preceding the L- to H-mode transition via periodic turbulence suppression in limit-cycle oscillations (LCOs), consistent with predator–prey dynamics. The final transition to edge-localized mode-free H-mode occurs after the equilibrium E × B flow shear increases due to ion pressure profile evolution. ZFs are also observed to initiate formation of an electron internal transport barrier (ITB) at the q = 2 rational surface via local suppression of electron-scale turbulence. Multi-channel Doppler backscattering (DBS) has revealed the radial structure of the ZF-induced shear layer and the E × B shearing rate, ω E×B, in both barrier types. During edge barrier formation, the shearing rate lags the turbulence envelope during the LCO by 90°, transitioning to anti-correlation (180°) when the equilibrium shear dominates the turbulence-driven flow shear due to the increasing edge pressure gradient. The time-dependent flow shear and the turbulence envelope are anti-correlated (180° out of phase) in the electron ITB. LCOs with time-reversed evolution dynamics (transitioning from an equilibrium-flow dominated to a ZF-dominated state) have also been observed during the H–L back-transition and are potentially of interest for controlled ramp-down of the plasma stored energy and pressure (normalized to the poloidal magnetic field)more » $$\\beta_{\\theta} =2\\mu_{0} n{( {T_{{\\rm e}} +T_{{\\rm i}}})}/{B_{\\theta}^{2}}$$ in ITER.« less

The role of zonal flows and predator-prey oscillations in triggering the formation of edge and core transport barriers

NASA Astrophysics Data System (ADS)

Schmitz, L.; Zeng, L.; Rhodes, T. L.; Hillesheim, J. C.; Peebles, W. A.; Groebner, R. J.; Burrell, K. H.; McKee, G. R.; Yan, Z.; Tynan, G. R.; Diamond, P. H.; Boedo, J. A.; Doyle, E. J.; Grierson, B. A.; Chrystal, C.; Austin, M. E.; Solomon, W. M.; Wang, G.

2014-07-01

We present direct evidence of low frequency, radially sheared, turbulence-driven flows (zonal flows (ZFs)) triggering edge transport barrier formation preceding the L- to H-mode transition via periodic turbulence suppression in limit-cycle oscillations (LCOs), consistent with predator-prey dynamics. The final transition to edge-localized mode-free H-mode occurs after the equilibrium E × B flow shear increases due to ion pressure profile evolution. ZFs are also observed to initiate formation of an electron internal transport barrier (ITB) at the q = 2 rational surface via local suppression of electron-scale turbulence. Multi-channel Doppler backscattering (DBS) has revealed the radial structure of the ZF-induced shear layer and the E × B shearing rate, ωE×B, in both barrier types. During edge barrier formation, the shearing rate lags the turbulence envelope during the LCO by 90°, transitioning to anti-correlation (180°) when the equilibrium shear dominates the turbulence-driven flow shear due to the increasing edge pressure gradient. The time-dependent flow shear and the turbulence envelope are anti-correlated (180° out of phase) in the electron ITB. LCOs with time-reversed evolution dynamics (transitioning from an equilibrium-flow dominated to a ZF-dominated state) have also been observed during the H-L back-transition and are potentially of interest for controlled ramp-down of the plasma stored energy and pressure (normalized to the poloidal magnetic field) \\beta_{\\theta} =2\\mu_{0} n{( {T_{e} +T_{i}})}/{B_{\\theta}^{2}} in ITER.

Model-Based Approach to Predict Adherence to Protocol During Antiobesity Trials.

PubMed

Sharma, Vishnu D; Combes, François P; Vakilynejad, Majid; Lahu, Gezim; Lesko, Lawrence J; Trame, Mirjam N

2018-02-01

Development of antiobesity drugs is continuously challenged by high dropout rates during clinical trials. The objective was to develop a population pharmacodynamic model that describes the temporal changes in body weight, considering disease progression, lifestyle intervention, and drug effects. Markov modeling (MM) was applied for quantification and characterization of responder and nonresponder as key drivers of dropout rates, to ultimately support the clinical trial simulations and the outcome in terms of trial adherence. Subjects (n = 4591) from 6 Contrave ® trials were included in this analysis. An indirect-response model developed by van Wart et al was used as a starting point. Inclusion of drug effect was dose driven using a population dose- and time-dependent pharmacodynamic (DTPD) model. Additionally, a population-pharmacokinetic parameter- and data (PPPD)-driven model was developed using the final DTPD model structure and final parameter estimates from a previously developed population pharmacokinetic model based on available Contrave ® pharmacokinetic concentrations. Last, MM was developed to predict transition rate probabilities among responder, nonresponder, and dropout states driven by the pharmacodynamic effect resulting from the DTPD or PPPD model. Covariates included in the models and parameters were diabetes mellitus and race. The linked DTPD-MM and PPPD-MM was able to predict transition rates among responder, nonresponder, and dropout states well. The analysis concluded that body-weight change is an important factor influencing dropout rates, and the MM depicted that overall a DTPD model-driven approach provides a reasonable prediction of clinical trial outcome probabilities similar to a pharmacokinetic-driven approach. © 2017, The Authors. The Journal of Clinical Pharmacology published by Wiley Periodicals, Inc. on behalf of American College of Clinical Pharmacology.

The dynamics of the optically driven Lambda transition of the 15N-V- center in diamond.

PubMed

González, Gabriel; Leuenberger, Michael N

2010-07-09

Recent experimental results demonstrate the possibility of writing quantum information in the ground state triplet of the (15)N-V(-) center in diamond by means of an optically driven spin non-conserving two-photon Lambda transition in the presence of a strong applied electric field. Our calculations show that the hyperfine interaction in the (15)N-V(-) center is capable of mediating such a transition. We use a density matrix approach to describe the exact dynamics for the allowed optical spin non-conserving transitions between two sublevels of the ground state triplet. This approach allows us to calculate the Rabi oscillations, by means of which we obtain a Rabi frequency with an upper bound determined by the hyperfine interaction. This result is crucial for the success of implementing optically driven quantum information processing with the N-V center in diamond.

Flux-driven simulations of turbulence collapse

DOE PAGES

Park, G. Y.; Kim, S. S.; Jhang, Hogun; ...

2015-03-12

In this study, using self-consistent three-dimensional nonlinear simulations of tokamak turbulence, we show that an edge transport barrier (ETB) forms naturally due to mean E x B shear feedback through evolving pressure gradient once input power exceeds a threshold value. The temporal evolution and development of the transition are elucidated. Profiles, turbulence-driven flows and neoclassical coefficients are evolved self-consistently. A slow power ramp-up simulation shows that ETB transition is triggered by the turbulence-driven flows via an intermediate phase which involves coherent oscillation of turbulence intensity and E x B flow shear. A novel observation of the evolution is that themore » turbulence collapses and the ETB transition begins when R T > 1 at t = t R (R T : normalized Reynolds power), while the conventional transition criterion (ω E x B > γlin) is satisfied only after t = t C (> t R), when the mean ow shear grows due to positive feedback.« less

Transverse susceptibility as a probe of the magnetocrystalline anisotropy-driven phase transition in Pr0.5Sr0.5CoO3

NASA Astrophysics Data System (ADS)

Frey Huls, N. A.; Bingham, N. S.; Phan, M. H.; Srikanth, H.; Stauffer, D. D.; Leighton, C.

2011-01-01

Half-doped Pr1-xSrxCoO3 (x=0.5) displays anomalous magnetism, most notably manifest in the field-cooled magnetization versus temperature curves under different applied cooling fields. Recently, an explanation was advanced that a magnetocrystalline anisotropy transition driven by a structural transition at 120 K is the origin of this behavior. In this paper, we further elucidate the nature of the magnetic anisotropy across the low-temperature phase transition in this material by means of transverse susceptibility (TS) measurements performed using a self-resonant tunnel diode oscillator. TS probes magnetic materials by means of a small radio frequency oriented transverse to a dc field that sweeps from positive to negative saturation. TS scans as a function of field clearly reveal peaks associated with the anisotropy (HK) and switching fields (HS). When peak position is examined as a function of temperature, ˜120 K the signature of a ferromagnetic-to-ferromagnetic phase transition is evident as a sharp feature in HK and a corresponding cusp in HS. A third TS peak (not previously observed in other classes of magnetic oxides such as manganites and spinel ferrites) is found to be correlated with the crossover field (Hcr) in the unconventional magnetization versus temperature [M(T)] behavior. We observe a strong temperature dependence of Hcr at ˜120 K using this technique, which suggests the magnetic-field-influenced magnetocrystalline anisotropy transition. We show the switching between the high-field magnetization state and the low-field magnetization state associated with the magnetocrystalline anisotropy transition is irreversible when the magnetic field is recycled. Finally, we demonstrate that the TS peak magnitude indicates easy axis switching associated with this phase transition, even in these polycrystalline samples. Our results further confirm that TS provides new insights into the magnetic behavior of complex oxides.

Transient lattice contraction in the solid-to-plasma transition

PubMed Central

Ferguson, Ken R.; Bucher, Maximilian; Gorkhover, Tais; Boutet, Sébastien; Fukuzawa, Hironobu; Koglin, Jason E.; Kumagai, Yoshiaki; Lutman, Alberto; Marinelli, Agostino; Messerschmidt, Marc; Nagaya, Kiyonobu; Turner, Jim; Ueda, Kiyoshi; Williams, Garth J.; Bucksbaum, Philip H.; Bostedt, Christoph

2016-01-01

In condensed matter systems, strong optical excitations can induce phonon-driven processes that alter their mechanical properties. We report on a new phenomenon where a massive electronic excitation induces a collective change in the bond character that leads to transient lattice contraction. Single large van der Waals clusters were isochorically heated to a nanoplasma state with an intense 10-fs x-ray (pump) pulse. The structural evolution of the nanoplasma was probed with a second intense x-ray (probe) pulse, showing systematic contraction stemming from electron delocalization during the solid-to-plasma transition. These findings are relevant for any material in extreme conditions ranging from the time evolution of warm or hot dense matter to ultrafast imaging with intense x-ray pulses or, more generally, any situation that involves a condensed matter-to-plasma transition. PMID:27152323

Field-induced magnetic phase transitions and memory effect in bilayer ruthenate Ca 3Ru 2O 7 with Fe substitution

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

Zhu, M.; Hong, Tao; Peng, J.

Bilayer ruthenate Ca 3(Ru 1-xFe x) 2O 7 (x = 0.05) exhibits an incommensurate magnetic soliton lattice driven by the Dzyaloshinskii–Moriya interaction. Here, in this work, we report complex field-induced magnetic phase transitions and memory effect in this system via single-crystal neutron diffraction and magnetotransport measurements. We observe first-order incommensurate-to-commensurate magnetic transitions upon applying the magnetic field both along and perpendicular to the propagation axis of the incommensurate spin structure. Furthermore, we find that the metastable states formed upon decreasing the magnetic field depend on the temperature and the applied field orientation. Lastly, we suggest that the observed field-induced metastabilitymore » may be ascribable to the quenched kinetics at low temperature.« less

Field-induced magnetic phase transitions and memory effect in bilayer ruthenate Ca 3Ru 2O 7 with Fe substitution

DOE PAGES

Zhu, M.; Hong, Tao; Peng, J.; ...

2018-01-09

Bilayer ruthenate Ca 3(Ru 1-xFe x) 2O 7 (x = 0.05) exhibits an incommensurate magnetic soliton lattice driven by the Dzyaloshinskii–Moriya interaction. Here, in this work, we report complex field-induced magnetic phase transitions and memory effect in this system via single-crystal neutron diffraction and magnetotransport measurements. We observe first-order incommensurate-to-commensurate magnetic transitions upon applying the magnetic field both along and perpendicular to the propagation axis of the incommensurate spin structure. Furthermore, we find that the metastable states formed upon decreasing the magnetic field depend on the temperature and the applied field orientation. Lastly, we suggest that the observed field-induced metastabilitymore » may be ascribable to the quenched kinetics at low temperature.« less

Pressure-driven insulator-metal transition in cubic phase UO 2

DOE PAGES

Huang, Li; Wang, Yilin; Werner, Philipp

2017-09-21

Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ~45 GPa. At this pressure the uranium's 5f 5/2 state becomes metallic, while the 5f 7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5f occupation and total angular momentum with pressure.more » Simultaneously, the so-called "Zhang-Rice state", which is of predominantly 5f 5/2 character, quickly disappears after the transition into the metallic phase.« less

Pressure-driven insulator-metal transition in cubic phase UO2

NASA Astrophysics Data System (ADS)

Huang, Li; Wang, Yilin; Werner, Philipp

2017-09-01

Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ∼45 GPa. At this pressure the uranium's 5f 5/2 state becomes metallic, while the 5f 7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5f occupation and total angular momentum with pressure. Simultaneously, the so-called “Zhang-Rice state”, which is of predominantly 5f 5/2 character, quickly disappears after the transition into the metallic phase.

Origin of spin reorientation transitions in antiferromagnetic MnPt-based alloys

NASA Astrophysics Data System (ADS)

Chang, P.-H.; Zhuravlev, I. A.; Belashchenko, K. D.

2018-04-01

Antiferromagnetic MnPt exhibits a spin reorientation transition (SRT) as a function of temperature, and off-stoichiometric Mn-Pt alloys also display SRTs as a function of concentration. The magnetocrystalline anisotropy in these alloys is studied using first-principles calculations based on the coherent potential approximation and the disordered local moment method. The anisotropy is fairly small and sensitive to the variations in composition and temperature due to the cancellation of large contributions from different parts of the Brillouin zone. Concentration and temperature-driven SRTs are found in reasonable agreement with experimental data. Contributions from specific band-structure features are identified and used to explain the origin of the SRTs.

Optical and mechanical response of high temperature optical fiber sensors

NASA Technical Reports Server (NTRS)

Sirkis, Jim

1991-01-01

The National Aerospace Plane (NASP) will experience temperatures as high as 2500 F at critical locations in its structure. Optical fiber sensors were proposed as a means of monitoring the temperature in these critical regions by either bonding the optical fiber to, or embedding the optical fiber in, metal matrix composite (MMC) components. Unfortunately, the anticipated NASP temperature ranges exceed the glass transition region of the optical fiber glass. The attempt is made to define the operating temperature range of optical fiber sensors from both optical and mechanical perspectives. A full non-linear optical analysis was performed by modeling the optical response of an isolated sensor cyclically driven through the glass transition region.

Comparative empirical analysis of flow-weighted transit route networks in R-space and evolution modeling

NASA Astrophysics Data System (ADS)

Huang, Ailing; Zang, Guangzhi; He, Zhengbing; Guan, Wei

2017-05-01

Urban public transit system is a typical mixed complex network with dynamic flow, and its evolution should be a process coupling topological structure with flow dynamics, which has received little attention. This paper presents the R-space to make a comparative empirical analysis on Beijing’s flow-weighted transit route network (TRN) and we found that both the Beijing’s TRNs in the year of 2011 and 2015 exhibit the scale-free properties. As such, we propose an evolution model driven by flow to simulate the development of TRNs with consideration of the passengers’ dynamical behaviors triggered by topological change. The model simulates that the evolution of TRN is an iterative process. At each time step, a certain number of new routes are generated driven by travel demands, which leads to dynamical evolution of new routes’ flow and triggers perturbation in nearby routes that will further impact the next round of opening new routes. We present the theoretical analysis based on the mean-field theory, as well as the numerical simulation for this model. The results obtained agree well with our empirical analysis results, which indicate that our model can simulate the TRN evolution with scale-free properties for distributions of node’s strength and degree. The purpose of this paper is to illustrate the global evolutional mechanism of transit network that will be used to exploit planning and design strategies for real TRNs.

Entanglement entropy and entanglement spectrum of Bi_1-xSb_x (111) bilayers.

PubMed

Brzezińska, Marta; Bieniek, Maciej; Woźniak, Tomasz; Potasz, Paweł; Wójs, Arkadiusz

2018-02-14

We study topological properties of Bi$_{1-x}$Sb$_{x}$ bilayers in the (111) plane using entanglement measures. Electronic structures are investigated within multi-orbital tight-binding model and structural stability is confirmed through first-principles calculations. Topologically non-trivial nature of bismuth bilayer is proved by the presence of spectral flow in the entanglement spectrum. We consider topological phase transitions driven by a composition change x, an applied external electric field in Bi bilayer and strain in Sb bilayer. Composition- and strain-induced phase transitions reveal a finite discontinuity in the entanglement entropy. This quantity remains a continuous function of the electric field strength, but shows a finite discontinuity in the first derivative. We relate the difference in behavior of the entanglement entropy to the breaking of inversion symmetry in the last case. © 2018 IOP Publishing Ltd.

Entanglement entropy and entanglement spectrum of Bi1-x Sb x (1 1 1) bilayers.

PubMed

Brzezińska, Marta; Bieniek, Maciej; Woźniak, Tomasz; Potasz, Paweł; Wójs, Arkadiusz

2018-02-28

We study topological properties of Bi 1-x Sb x bilayers in the (1 1 1) plane using entanglement measures. Electronic structures are investigated within multi-orbital tight-binding model and structural stability is confirmed through first-principles calculations. The topologically non-trivial nature of the bismuth bilayer is proved by the presence of spectral flow in the entanglement spectrum. We consider topological phase transitions driven by a composition change x, an applied external electric field in Bi bilayers and strain in Sb bilayers. Composition- and strain-induced phase transitions reveal a finite discontinuity in the entanglement entropy. This quantity remains a continuous function of the electric field strength, but shows a finite discontinuity in the first derivative. We relate the difference in behavior of the entanglement entropy to the breaking of inversion symmetry in the last case.

Structural mechanics and helical geometry of thin elastic composites.

PubMed

Wada, Hirofumi

2016-09-21

Helices are ubiquitous in nature, and helical shape transition is often observed in residually stressed bodies, such as composites, wherein materials with different mechanical properties are glued firmly together to form a whole body. Inspired by a variety of biological examples, the basic physical mechanism responsible for the emergence of twisting and bending in such thin composite structures has been extensively studied. Here, we propose a simplified analytical model wherein a slender membrane tube undergoes a helical transition driven by the contraction of an elastic ribbon bound to the membrane surface. We analytically predict the curvature and twist of an emergent helix as functions of differential strains and elastic moduli, which are confirmed by our numerical simulations. Our results may help understand shapes observed in different biological systems, such as spiral bacteria, and could be applied to novel designs of soft machines and robots.

Tuning metal-insulator behavior in LaTiO3/SrTiO3 heterostructures integrated directly on Si(100) through control of atomic layer thickness

NASA Astrophysics Data System (ADS)

Ahmadi-Majlan, Kamyar; Chen, Tongjie; Lim, Zheng Hui; Conlin, Patrick; Hensley, Ricky; Chrysler, Matthew; Su, Dong; Chen, Hanghui; Kumah, Divine P.; Ngai, Joseph H.

2018-05-01

We present electrical and structural characterization of epitaxial LaTiO3/SrTiO3 heterostructures integrated directly on Si(100). By reducing the thicknesses of the heterostructures, an enhancement in carrier-carrier scattering is observed in the Fermi liquid behavior, followed by a metal to insulator transition in the electrical transport. The insulating behavior is described by activated transport, and its onset occurs near an occupation of 1 electron per Ti site within the SrTiO3, providing evidence for a Mott driven transition. We also discuss the role that structure and gradients in strain could play in enhancing the carrier density. The manipulation of Mott metal-insulator behavior in oxides grown directly on Si opens the pathway to harnessing strongly correlated phenomena in device technologies.

Entanglement entropy and entanglement spectrum of Bi1-x Sb x (1 1 1) bilayers

NASA Astrophysics Data System (ADS)

Brzezińska, Marta; Bieniek, Maciej; Woźniak, Tomasz; Potasz, Paweł; Wójs, Arkadiusz

2018-03-01

We study topological properties of Bi1-x Sb x bilayers in the (1 1 1) plane using entanglement measures. Electronic structures are investigated within multi-orbital tight-binding model and structural stability is confirmed through first-principles calculations. The topologically non-trivial nature of the bismuth bilayer is proved by the presence of spectral flow in the entanglement spectrum. We consider topological phase transitions driven by a composition change x, an applied external electric field in Bi bilayers and strain in Sb bilayers. Composition- and strain-induced phase transitions reveal a finite discontinuity in the entanglement entropy. This quantity remains a continuous function of the electric field strength, but shows a finite discontinuity in the first derivative. We relate the difference in behavior of the entanglement entropy to the breaking of inversion symmetry in the last case.

Tuning metal-insulator behavior in LaTiO 3/SrTiO 3 heterostructures integrated directly on Si(100) through control of atomic layer thickness

DOE PAGES

Ahmadi-Majlan, Kamyar; Chen, Tongjie; Lim, Zheng Hui; ...

2018-05-07

Here, we present electrical and structural characterization of epitaxial LaTiO 3/SrTiO 3 heterostructures integrated directly on Si(100). By reducing the thicknesses of the heterostructures, an enhancement in carrier-carrier scattering is observed in the Fermi liquid behavior, followed by a metal to insulator transition in the electrical transport. The insulating behavior is described by activated transport, and its onset occurs near 1 electron per Ti occupation within the SrTiO 3 well, providing evidence for a Mott driven transition. We also discuss the role that structure and gradients in strain could play in enhancing the carrier density. The manipulation of Mott metal-insulatormore » behavior in oxides grown directly on Si opens the pathway to harnessing strongly correlated phenomena in device technologies.« less

Tuning metal-insulator behavior in LaTiO 3/SrTiO 3 heterostructures integrated directly on Si(100) through control of atomic layer thickness

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

Ahmadi-Majlan, Kamyar; Chen, Tongjie; Lim, Zheng Hui

Here, we present electrical and structural characterization of epitaxial LaTiO 3/SrTiO 3 heterostructures integrated directly on Si(100). By reducing the thicknesses of the heterostructures, an enhancement in carrier-carrier scattering is observed in the Fermi liquid behavior, followed by a metal to insulator transition in the electrical transport. The insulating behavior is described by activated transport, and its onset occurs near 1 electron per Ti occupation within the SrTiO 3 well, providing evidence for a Mott driven transition. We also discuss the role that structure and gradients in strain could play in enhancing the carrier density. The manipulation of Mott metal-insulatormore » behavior in oxides grown directly on Si opens the pathway to harnessing strongly correlated phenomena in device technologies.« less

Electric field driven evolution of topological domain structure in hexagonal manganites

NASA Astrophysics Data System (ADS)

Yang, K. L.; Zhang, Y.; Zheng, S. H.; Lin, L.; Yan, Z. B.; Liu, J.-M.; Cheong, S.-W.

2017-10-01

Controlling and manipulating the topological state represents an important topic in condensed matters for both fundamental researches and applications. In this work, we focus on the evolution of a real-space topological domain structure in hexagonal manganites driven by electric field, using the analytical and numerical calculations based on the Ginzburg-Landau theory. It is revealed that the electric field drives a transition of the topological domain structure from the type-I pattern to the type-II one. In particular, it is identified that a high electric field can enforce the two antiphase-plus-ferroelectric (AP +FE ) domain walls with Δ Φ =π /3 to approach each other and to merge into one domain wall with Δ Φ = 2 π /3 eventually if the electric field is sufficiently high, where Δ Φ is the difference in the trimerization phase between two neighboring domains. Our simulations also reveal that the vortex cores of the topological structure can be disabled at a sufficiently high critical electric field by suppressing the structural trimerization therein, beyond which the vortex core region is replaced by a single ferroelectric domain without structural trimerization (Q = 0 ). Our results provide a stimulating reference for understanding the manipulation of real-space topological domain structure in hexagonal manganites.

Temperature-driven band inversion in Pb 0.77 Sn 0.23 Se : Optical and Hall effect studies

DOE PAGES

Anand, Naween; Buvaev, Sanal; Hebard, A. F.; ...

2014-12-23

Optical and Hall-effect measurements have been performed on single crystals of Pb₀.₇₇Sn₀.₂₃Se, a IV-VI mixed chalcogenide. The temperature dependent (10–300 K) reflectance was measured over 40–7000 cm⁻¹ (5–870 meV) with an extension to 15,500 cm⁻¹ (1.92 eV) at room temperature. The reflectance was fit to the Drude-Lorentz model using a single Drude component and several Lorentz oscillators. The optical properties at the measured temperatures were estimated via Kramers-Kronig analysis as well as by the Drude-Lorentz fit. The carriers were p-type with the carrier density determined by Hall measurements. A signature of valence intraband transition is found in the low-energy opticalmore » spectra. It is found that the valence-conduction band transition energy as well as the free carrier effective mass reach minimum values at 100 K, suggesting temperature-driven band inversion in the material. Thus, density function theory calculation for the electronic band structure also make similar predictions.« less

Multiple pore conformations driven by asynchronous movements of voltage sensors in a eukaryotic sodium channel

PubMed Central

Goldschen-Ohm, Marcel P.; Capes, Deborah L.; Oelstrom, Kevin M.; Chanda, Baron

2013-01-01

Voltage-dependent Na+ channels are crucial for electrical signalling in excitable cells. Membrane depolarization initiates asynchronous movements in four non-identical voltage-sensing domains of the Na+ channel. It remains unclear to what extent this structural asymmetry influences pore gating as compared with outwardly rectifying K+ channels, where channel opening results from a final concerted transition of symmetric pore gates. Here we combine single channel recordings, cysteine accessibility and voltage clamp fluorimetry to probe the relationships between voltage sensors and pore conformations in an inactivation deficient Nav1.4 channel. We observe three distinct conductance levels such that DI-III voltage sensor activation is kinetically correlated with formation of a fully open pore, whereas DIV voltage sensor movement underlies formation of a distinct subconducting pore conformation preceding inactivation in wild-type channels. Our experiments reveal that pore gating in sodium channels involves multiple transitions driven by asynchronous movements of voltage sensors. These findings shed new light on the mechanism of coupling between activation and fast inactivation in voltage-gated sodium channels. PMID:23322038

Low temperature structural variations of Na{sub 0.5}Bi{sub 0.5}TiO{sub 3}-7%BaTiO{sub 3} single crystal: Evidences from optical ellipsometry and Raman scattering

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

Huang, T.; Guo, S.; Xu, L. P.

2015-06-14

Optical properties and structural variations of Na{sub 0.5}Bi{sub 0.5}TiO{sub 3}-7%BaTiO{sub 3} (NBT-7%BT) single crystal have been studied by temperature-dependent optical ellipsometry and Raman spectroscopy from 4.2 to 300 K. The second derivative of the complex dielectric functions reveals two interband transitions (E{sub cp1} and E{sub cp2}) located at about 3.49 and 4.25 eV, respectively. Depending on the temperature evolution of electronic transitions, structural variations appear near 60, 150, and 240 K, respectively. These anomalies are also well illustrated from the low-frequency phonon modes involving vibrations of Bi. The low-temperature structural variations of NBT-7%BT crystal can be associated with instability of the crystalline latticemore » driven by off-centered Bi ions, followed by the variations of polarizability of the unit cells.« less

Density gradient free electron collisionally excited x-ray laser

DOEpatents

Campbell, E.M.; Rosen, M.D.

1984-11-29

An operational x-ray laser is provided that amplifies 3p-3s transition x-ray radiation along an approximately linear path. The x-ray laser is driven by a high power optical laser. The driving line focused optical laser beam illuminates a free-standing thin foil that may be associated with a substrate for improved structural integrity. This illumination produces a generally cylindrically shaped plasma having an essentially uniform electron density and temperature, that exists over a long period of time, and provides the x-ray laser gain medium. The x-ray laser may be driven by more than one optical laser beam. The x-ray laser has been successfully demonstrated to function in a series of experimental tests.

Structural and evaporative evolutions in desiccating sessile drops of blood

NASA Astrophysics Data System (ADS)

Sobac, B.; Brutin, D.

2011-07-01

We report an experimental investigation of the drying of a deposited drop of whole blood. Flow motion, adhesion, gelation, and fracturation all occur during the evaporation of this complex matter, leading to a final typical pattern. Two distinct regimes of evaporation are highlighted: the first is driven by convection, diffusion, and gelation in a liquid phase, whereas the second, with a much slower rate of evaporation, is characterized by the mass transport of the liquid left over in the gellified biocomponent matter. A diffusion model of the drying process allows a prediction of the transition between these two regimes of evaporation. Moreover, the formation of cracks and other events occurring during the drying are examined and shown to be driven by critical solid mass concentrations.

Toward a user-driven approach to radiology software solutions: putting the wag back in the dog.

PubMed

Morgan, Matthew; Mates, Jonathan; Chang, Paul

2006-09-01

The relationship between healthcare providers and the software industry is evolving. In many cases, industry's traditional, market-driven model is failing to meet the increasingly sophisticated and appropriately individualized needs of providers. Advances in both technology infrastructure and development methodologies have set the stage for the transition from a vendor-driven to a more user-driven process of solution engineering. To make this transition, providers must take an active role in the development process and vendors must provide flexible frameworks on which to build. Only then can the provider/vendor relationship mature from a purchaser/supplier to a codesigner/partner model, where true insight and innovation can occur.

Lineshape-asymmetry elimination in weak atomic transitions driven by an intense standing wave field

NASA Astrophysics Data System (ADS)

Antypas, Dionysios; Fabricant, Anne; Budker, Dmitry

2018-05-01

Owing to the ac-Stark effect, the lineshape of a weak optical transition in an atomic beam can become significantly distorted, when driven by an intense standing wave field. We use an Yb atomic beam to study the lineshape of the 6s2 1S0 -> 5d6s 3D1 transition, which is excited with light circulating in a Fabry-Perot resonator. We demonstrate two methods to avoid the distortion of the transition profile. Of these, one relies on the operation of the resonator in multiple longitudinal modes, and the other in multiple transverse modes.

The Kibble-Zurek mechanism in phase transitions of non-equilibrium systems

NASA Astrophysics Data System (ADS)

Cheung, Hil F. H.; Patil, Yogesh S.; Date, Aditya G.; Vengalattore, Mukund

2017-04-01

We experimentally realize a driven-dissipative phase transition using a mechanical parametric amplifier to demonstrate key signatures of a second order phase transition, including a point where the susceptibilities and relaxation time scales diverge, and where the system exhibits a spontaneous breaking of symmetry. Though reminiscent of conventional equilibrium phase transitions, it is unclear if such driven-dissipative phase transitions are amenable to the conventional Landau-Ginsburg-Wilson paradigm, which relies on concepts of scale invariance and universality, and recent work has shown that such phase transitions can indeed lie beyond such conventional universality classes. By quenching the system past the critical point, we investigate the dynamics of the emergent ordered phase and find that our measurements are in excellent agreement with the Kibble-Zurek mechanism. In addition to verifying the Kibble-Zurek hypothesis in driven-dissipative phase transitions for the first time, we also demonstrate that the measured critical exponents accurately reflect the interplay between intrinsic coherent dynamics and environmental correlations, showing a clear departure from mean field exponents in the case of non-Markovian system-bath interactions. We further discuss how reservoir engineering and the imposition of artificial environmental correlations can result in the stabilization of novel many-body quantum phases and aid in the creation of exotic non-equilibrium states of matter.

Compression-Driven Enhancement of Electronic Correlations in Simple Alkali Metals

NASA Astrophysics Data System (ADS)

Fabbris, Gilberto; Lim, Jinhyuk; Veiga, Larissa; Haskel, Daniel; Schilling, James

2015-03-01

Alkali metals are the best realization of the nearly free electron model. This scenario appears to change dramatically as the alkalis are subjected to extreme pressure, leading to unexpected properties such as the departure from metallic behavior in Li and Na, and the occurrence of remarkable low-symmetry crystal structures in all alkalis. Although the mechanism behind these phase transitions is currently under debate, these are believed to be electronically driven. In this study the high-pressure electronic and structural ground state of Rb and Cs was investigated through low temperature XANES and XRD measurements combined with ab initio calculations. The results indicate that the pressure-induced localization of the conduction band triggers a Peierls-like mechanism, inducing the low symmetry phases. This localization process is evident by the pressure-driven increase in the number of d electrons, which takes place through strong spd hybridization. These experimental results indicate that compression turns the heavy alkali metals into strongly correlated electron systems. Work at Argonne was supported by DOE No. DE-AC02-06CH11357. Research at Washington University was supported by NSF DMR-1104742 and CDAC/DOE/NNSA DE-FC52-08NA28554.

GENERAL: A Possible Population-Driven Phase Transition in Cicada Chorus

NASA Astrophysics Data System (ADS)

Gu, Si-Yuan; Jin, Yu-Liang; Zhao, Xiao-Xue; Huang, Ji-Ping

2009-06-01

We investigate the collective synchronization of cicada chirping. Using both experimental and phenomenological numerical techniques, here we show that the onset of a periodic two-state acoustic synchronous behavior in cicada chorus depends on a critical size of population Nc = 21, above which a typical chorus state appears periodically with a 30 second-silence state in between, and further clarify its possibility concerning a new class of phase transition, which is unusually driven by population. This work has relevance to acoustic synchronization and to general physics of phase transition.

Transition to exponential relaxation in weakly disordered electron glasses

NASA Astrophysics Data System (ADS)

Ovadyahu, Z.

2018-06-01

The out-of-equilibrium excess conductance of electron-glasses Δ G (t ) typically relaxes with a logarithmic time dependence. Here it is shown that the log(t ) relaxation of a weakly disordered InxO film crosses over asymptotically to an exponential dependence Δ G (t )∝exp {-[t /τ (∞ )]} . This allows for assigning a well-defined relaxation-time τ (∞ ) for a given system disorder (characterized by the Ioffe-Regel parameter kFℓ ). Near the metal-insulator transition, τ (∞ ) obeys the scaling relation τ (∞ ) ∝[(kFℓ)C-kFℓ ] with the same critical disorder (kFℓ)C where the zero-temperature conductivity of this system vanishes. The latter defines the position of the disorder-driven metal-to-insulator transition which is a quantum-phase transition. In this regard the electron glass differs from classical glasses, such as the structural glass and spin glass. The ability to experimentally assign an unambiguous relaxation time allows us to demonstrate the steep dependence of the electron-glass dynamics on carrier concentration.

Critical current and electric transport properties of superconducting epitaxial Nb(Ti)N submicron structures

NASA Astrophysics Data System (ADS)

Klimov, A.; Słysz, W.; Guziewicz, M.; Kolkovsky, V.; Wegrzecki, M.; Bar, J.; Marchewka, M.; Seredyński, B.

2016-12-01

Critical current and current-voltage characteristics of epitaxial Nb(Ti)N submicron ultrathin structures were measured as function of temperature. For 700-nm-wide bridge we found current-driven vortex de-pinning at low temperatures and thermally activated flux flow closer to the transition temperature, as the limiting factors for the critical current density. For 100-nm-wide meander we observed combination of phase-slip activation and vortex-anti-vortex pair (VAP) thermal excitation. Our Nb(Ti)N meander structure demonstrates high de-pairing critical current densities 107 A/cm2 at low temperatures, but the critical currents are much smaller due to presence of the local constrictions.

Colossal change in thermopower with temperature-driven p-n-type conduction switching in La x Sr2-x TiFeO6 double perovskites

NASA Astrophysics Data System (ADS)

Roy, Pinku; Maiti, Tanmoy

2018-02-01

Double perovskite materials have been studied in detail by many researchers, as their magnetic and electronic properties can be controlled by the substitution of alkaline earth metals or lanthanides in the A site and transition metals in the B site. Here we report the temperature-driven, p-n-type conduction switching assisted, large change in thermopower in La3+-doped Sr2TiFeO6-based double perovskites. Stoichiometric compositions of La x Sr2-x TiFeO6 (LSTF) with 0  ⩽  x  ⩽  0.25 were synthesized by the solid-state reaction method. Rietveld refinement of room-temperature XRD data confirmed a single-phase solid solution with cubic crystal structure and Pm\\bar{3}m space group. From temperature-dependent electrical conductivity and Seebeck coefficient (S) studies it is evident that all the compositions underwent an intermediate semiconductor-to-metal transition before the semiconductor phase reappeared at higher temperature. In the process of semiconductor-metal-semiconductor transition, LSTF compositions demonstrated temperature-driven p-n-type conduction switching behavior. The electronic restructuring which occurs due to the intermediate metallic phase between semiconductor phases leads to the colossal change in S for LSTF oxides. The maximum drop in thermopower (ΔS ~ 2516 µV K-1) was observed for LSTF with x  =  0.1 composition. Owing to their enormous change in thermopower of the order of millivolts per kelvin, integrated with p-n-type resistance switching, these double perovskites can be used for various high-temperature multifunctional device applications such as diodes, sensors, switches, thermistors, thyristors, thermal runaway monitors etc. Furthermore, the conduction mechanisms of these oxides were explained by the small polaron hopping model.

Water decontamination by polyoxometalate-functionalized 3D-printed hierarchical porous devices.

PubMed

Ji, Yuanchun; Ma, Yuan; Ma, Yanjiao; Asenbauer, Jakob; Passerini, Stefano; Streb, Carsten

2018-03-25

The design of organic-inorganic hybrid composites has revolutionized application-driven materials design. Here, we show how hierarchically structured, 3D-printed ABS polymers can be surface-functionalized with lacunary polyoxometalate anions ([α-PW 9 O 34 ] 9- ) featuring heavy-metal binding sites. The resulting composite is highly porous and can be used for the removal of transition-metal pollutants from water. Thus, a facile blueprint for decentralized production of water filtration devices is reported.

Instabilities and spin-up behaviour of a rotating magnetic field driven flow in a rectangular cavity

NASA Astrophysics Data System (ADS)

Galindo, V.; Nauber, R.; Räbiger, D.; Franke, S.; Beyer, H.; Büttner, L.; Czarske, J.; Eckert, S.

2017-11-01

This study presents numerical simulations and experiments considering the flow of an electrically conducting fluid inside a cube driven by a rotating magnetic field (RMF). The investigations are focused on the spin-up, where a liquid metal (GaInSn) is suddenly exposed to an azimuthal body force generated by the RMF and the subsequent flow development. The numerical simulations rely on a semi-analytical expression for the induced electromagnetic force density in an electrically conducting medium inside a cuboid container with insulating walls. Velocity distributions in two perpendicular planes are measured using a novel dual-plane, two-component ultrasound array Doppler velocimeter with continuous data streaming, enabling long term measurements for investigating transient flows. This approach allows identifying the main emerging flow modes during the transition from stable to unstable flow regimes with exponentially growing velocity oscillations using the Proper Orthogonal Decomposition method. Characteristic frequencies in the oscillating flow regimes are determined in the super critical range above the critical magnetic Taylor number T ac≈1.26 ×1 05, where the transition from the steady double vortex structure of the secondary flow to an unstable regime with exponentially growing oscillations is detected. The mean flow structures and the temporal evolution of the flow predicted by the numerical simulations and observed in experiments are in very good agreement.

Exploring the Conformational Transitions of Biomolecular Systems Using a Simple Two-State Anisotropic Network Model

PubMed Central

Jo, Sunhwan; Bahar, Ivet; Roux, Benoît

2014-01-01

Biomolecular conformational transitions are essential to biological functions. Most experimental methods report on the long-lived functional states of biomolecules, but information about the transition pathways between these stable states is generally scarce. Such transitions involve short-lived conformational states that are difficult to detect experimentally. For this reason, computational methods are needed to produce plausible hypothetical transition pathways that can then be probed experimentally. Here we propose a simple and computationally efficient method, called ANMPathway, for constructing a physically reasonable pathway between two endpoints of a conformational transition. We adopt a coarse-grained representation of the protein and construct a two-state potential by combining two elastic network models (ENMs) representative of the experimental structures resolved for the endpoints. The two-state potential has a cusp hypersurface in the configuration space where the energies from both the ENMs are equal. We first search for the minimum energy structure on the cusp hypersurface and then treat it as the transition state. The continuous pathway is subsequently constructed by following the steepest descent energy minimization trajectories starting from the transition state on each side of the cusp hypersurface. Application to several systems of broad biological interest such as adenylate kinase, ATP-driven calcium pump SERCA, leucine transporter and glutamate transporter shows that ANMPathway yields results in good agreement with those from other similar methods and with data obtained from all-atom molecular dynamics simulations, in support of the utility of this simple and efficient approach. Notably the method provides experimentally testable predictions, including the formation of non-native contacts during the transition which we were able to detect in two of the systems we studied. An open-access web server has been created to deliver ANMPathway results. PMID:24699246

Complex magnetic phase diagram with multistep spin-flop transitions in L a0.25P r0.75C o2P2

NASA Astrophysics Data System (ADS)

Tan, Xiaoyan; Garlea, V. Ovidiu; Kovnir, Kirill; Thompson, Corey M.; Xu, Tongshuai; Cao, Huibo; Chai, Ping; Tener, Zachary P.; Yan, Shishen; Xiong, Peng; Shatruk, Michael

2017-01-01

L a0.25P r0.75C o2P2 crystallizes in the tetragonal ThC r2S i2 structure type and shows multiple magnetic phase transitions driven by changes in temperature and magnetic field. The nature of these transitions was investigated by a combination of magnetic and magnetoresistance measurements and both single crystal and powder neutron diffraction. The Co magnetic moments order ferromagnetically (FM) parallel to the c axis at 282 K, followed by antiferromagnetic (AFM) ordering at 225 K. In the AFM structure, the Co magnetic moments align along the c axis with FM [C o2P2] layers arranged in an alternating sequence, ↑↑↓↓ , which leads to the doubling of the c axis in the magnetic unit cell. Another AFM transition is observed at 27 K, due to the ordering of a half of Pr moments in the a b plane. The other half of Pr moments undergoes AFM ordering along the c axis at 11 K, causing simultaneous reorientation of the previously ordered Pr moments into an AFM structure with the moments being canted with respect to the c axis. This AFM transition causes an abrupt decrease in electrical resistivity at 11 K. Under applied magnetic field, two metamagnetic transitions are observed in the Pr sublattice at 0.8 and 5.4 T. They correlate with two anomalies in magnetoresistance measurements at the same critical fields. A comparison of the temperature- and field-dependent magnetic properties of L a0.25P r0.75C o2P2 to the magnetic behavior of PrC o2P2 is provided.

Strain-induced metal-insulator transitions in d1 perovskites within DFT+DMFT

NASA Astrophysics Data System (ADS)

Dymkowski, Krzysztof; Ederer, Claude

2014-03-01

We present results of combined density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations, assessing the effect of epitaxial strain on the electronic properties of the Mott insulator LaTiO3 and the correlated metal SrVO3. In particular, we take into account the effect of strain on the collective tilts and rotations of the oxygen octahedra in the orthorhombically distorted Pbnm perovskite structure of LaTiO3. We find that LaTiO3 undergoes an insulator-to-metal transition under a compressive strain of about - 2 %, consistent with recent experimental observations. We show that this transition is driven mainly by strain-induced changes in the crystal-field splitting between the Ti t2 g orbitals, which in turn are related to changes in the octahedral tilt distortion. We compare this with the case of SrVO3, without octahedral tilts, where we find a metal-to-insulator transition under tensile epitaxial strain. Similar to LaTiO3, this metal-insulator transition is linked to the strain-induced change in the crystal-field splitting within the t2 g orbitals.

Variable electronic stripe structures of the parent iron-chalcogenide superconductor Fe1 +dTe observed by STM-STS

NASA Astrophysics Data System (ADS)

Sugimoto, Akira; Ekino, Toshikazu; Gabovich, Alexander M.

2014-12-01

Nanoscale stripe structures of the parent iron-11 superconductor Fe1.033Te were investigated using low-temperature scanning tunnel microscopy-scanning tunnel spectroscopy (STM-STS). STM topographies and d I /d V maps show clear stripe structures with the bias-dependent multiple periods 2 ×a0 and a0, where a0 is the lattice constant ˜0.38 nm. The form of the stripe structures seen on d I /d V maps strongly depends on the bias voltage. Varying stripe structures are apparently driven by magnetic order appearing below the transition temperature Ts˜72 K, that is defined by the noticeable drop in the temperature dependence of resistivity, and are strongly influenced by the underlying excess Fe.

Chemical reactions induced by oscillating external fields in weak thermal environments

NASA Astrophysics Data System (ADS)

Craven, Galen T.; Bartsch, Thomas; Hernandez, Rigoberto

2015-02-01

Chemical reaction rates must increasingly be determined in systems that evolve under the control of external stimuli. In these systems, when a reactant population is induced to cross an energy barrier through forcing from a temporally varying external field, the transition state that the reaction must pass through during the transformation from reactant to product is no longer a fixed geometric structure, but is instead time-dependent. For a periodically forced model reaction, we develop a recrossing-free dividing surface that is attached to a transition state trajectory [T. Bartsch, R. Hernandez, and T. Uzer, Phys. Rev. Lett. 95, 058301 (2005)]. We have previously shown that for single-mode sinusoidal driving, the stability of the time-varying transition state directly determines the reaction rate [G. T. Craven, T. Bartsch, and R. Hernandez, J. Chem. Phys. 141, 041106 (2014)]. Here, we extend our previous work to the case of multi-mode driving waveforms. Excellent agreement is observed between the rates predicted by stability analysis and rates obtained through numerical calculation of the reactive flux. We also show that the optimal dividing surface and the resulting reaction rate for a reactive system driven by weak thermal noise can be approximated well using the transition state geometry of the underlying deterministic system. This agreement persists as long as the thermal driving strength is less than the order of that of the periodic driving. The power of this result is its simplicity. The surprising accuracy of the time-dependent noise-free geometry for obtaining transition state theory rates in chemical reactions driven by periodic fields reveals the dynamics without requiring the cost of brute-force calculations.

Atomic Scale Control of Competing Electronic Phases in Ultrathin Correlated Oxides

NASA Astrophysics Data System (ADS)

Shen, Kyle

2015-03-01

Ultrathin epitaxial thin films offer a number of unique advantages for engineering the electronic properties of correlated transition metal oxides. For example, atomically thin films can be synthesized to artificially confine electrons in two dimensions. Furthermore, using a substrate with a mismatched lattice constant can impose large biaxial strains of larger than 3% (Δa / a), much larger than can achieved in bulk single crystals. Since these dimensionally confined or strained systems may necessarily be less than a few unit cells thick, investigating their properties and electronic structure can be particularly challenging. We employ a combination of reactive oxide molecular beam epitaxy (MBE) and angle-resolved photoemission spectroscopy (ARPES) to investigate how dimensional confinement and epitaxial strain can be used to manipulate electronic properties and structure in correlated transition metal oxide thin films. We describe some of our recent work manipulating and studying the electronic structure of ultrathin LaNiO3 through a thickness-driven metal-insulator transition between three and two unit cells (Nature Nanotechnology 9, 443, 2014), where coherent Fermi liquid-like quasiparticles are suppressed at the metal-insulator transition observed in transport. We also will describe some recent unpublished work using epitaxial strain to drive a Lifshitz transition in atomically thin films of the spin-triplet ruthenate superconductor Sr2RuO4, where we also can dramatically alter the quasiparticle scattering rates and drive the system towards non-Fermi liquid behavior near the critical point (B. Burganov, C. Adamo, in preparation). Funding provided by the Office of Naval Research and Air Force Office of Scientific Research.

Insight into structural phase transitions from the decoupled anharmonic mode approximation

NASA Astrophysics Data System (ADS)

Adams, Donat J.; Passerone, Daniele

2016-08-01

We develop a formalism (decoupled anharmonic mode approximation, DAMA) that allows calculation of the vibrational free energy using density functional theory even for materials which exhibit negative curvature of the potential energy surface with respect to atomic displacements. We investigate vibrational modes beyond the harmonic approximation and approximate the potential energy surface with the superposition of the accurate potential along each normal mode. We show that the free energy can stabilize crystal structures at finite temperatures which appear dynamically unstable at T  =  0. The DAMA formalism is computationally fast because it avoids statistical sampling through molecular dynamics calculations, and is in principle completely ab initio. It is free of statistical uncertainties and independent of model parameters, but can give insight into the mechanism of a structural phase transition. We apply the formalism to the perovskite cryolite, and investigate the temperature-driven phase transition from the P21/n to the Immm space group. We calculate a phase transition temperature between 710 and 950 K, in fair agreement with the experimental value of 885 K. This can be related to the underestimation of the interaction of the vibrational states. We also calculate the main axes of the thermal ellipsoid and can explain the experimentally observed increase of its volume for the fluorine by 200-300% throughout the phase transition. Our calculations suggest the appearance of tunneling states in the high temperature phase. The convergence of the vibrational DOS and of the critical temperature with respect of reciprocal space sampling is investigated using the polarizable-ion model.

Insight into structural phase transitions from the decoupled anharmonic mode approximation.

PubMed

Adams, Donat J; Passerone, Daniele

2016-08-03

We develop a formalism (decoupled anharmonic mode approximation, DAMA) that allows calculation of the vibrational free energy using density functional theory even for materials which exhibit negative curvature of the potential energy surface with respect to atomic displacements. We investigate vibrational modes beyond the harmonic approximation and approximate the potential energy surface with the superposition of the accurate potential along each normal mode. We show that the free energy can stabilize crystal structures at finite temperatures which appear dynamically unstable at T  =  0. The DAMA formalism is computationally fast because it avoids statistical sampling through molecular dynamics calculations, and is in principle completely ab initio. It is free of statistical uncertainties and independent of model parameters, but can give insight into the mechanism of a structural phase transition. We apply the formalism to the perovskite cryolite, and investigate the temperature-driven phase transition from the P21/n to the Immm space group. We calculate a phase transition temperature between 710 and 950 K, in fair agreement with the experimental value of 885 K. This can be related to the underestimation of the interaction of the vibrational states. We also calculate the main axes of the thermal ellipsoid and can explain the experimentally observed increase of its volume for the fluorine by 200-300% throughout the phase transition. Our calculations suggest the appearance of tunneling states in the high temperature phase. The convergence of the vibrational DOS and of the critical temperature with respect of reciprocal space sampling is investigated using the polarizable-ion model.

Symmetry-lowering lattice distortion at the spin reorientation in MnBi single crystals

DOE PAGES

McGuire, Michael A.; Cao, Huibo; Chakoumakos, Bryan C.; ...

2014-11-18

Here we report structural and physical properties determined by measurements on large single crystals of the anisotropic ferromagnet MnBi. The findings support the importance of magnetoelastic effects in this material. X-ray diffraction reveals a structural phase transition at the spin reorientation temperature T SR = 90 K. The distortion is driven by magneto-elastic coupling, and upon cooling transforms the structure from hexagonal to orthorhombic. Heat capacity measurements show a thermal anomaly at the crystallographic transition, which is suppressed rapidly by applied magnetic fields. Effects on the transport and anisotropic magnetic properties of the single crystals are also presented. Increasing anisotropymore » of the atomic displacement parameters for Bi with increasing temperature above T SR is revealed by neutron diffraction measurements. It is likely that this is directly related to the anisotropic thermal expansion in MnBi, which plays a key role in the spin reorientation and magnetocrystalline anisotropy. Finally, the identification of the true ground state crystal structure reported here may be important for future experimental and theoretical studies of this permanent magnet material, which have to date been performed and interpreted using only the high temperature structure.« less

Marrying Excitons and Plasmons in Monolayer Transition-Metal Dichalcogenides

NASA Astrophysics Data System (ADS)

Van Tuan, Dinh; Scharf, Benedikt; Žutić, Igor; Dery, Hanan

2017-10-01

Just as photons are the quanta of light, plasmons are the quanta of orchestrated charge-density oscillations in conducting media. Plasmon phenomena in normal metals, superconductors, and doped semiconductors are often driven by long-wavelength Coulomb interactions. However, in crystals whose Fermi surface is comprised of disconnected pockets in the Brillouin zone, collective electron excitations can also attain a shortwave component when electrons transition between these pockets. In this work, we show that the band structure of monolayer transition-metal dichalcogenides gives rise to an intriguing mechanism through which shortwave plasmons are paired up with excitons. The coupling elucidates the origin for the optical sideband that is observed repeatedly in monolayers of WSe2 and WS2 but not understood. The theory makes it clear why exciton-plasmon coupling has the right conditions to manifest itself distinctly only in the optical spectra of electron-doped tungsten-based monolayers.

Bending light via adiabatic optical transition in longitudinally modulated photonic lattices

PubMed Central

Han, Bin; Xu, Lei; Dou, Yiling; Xu, Jingjun; Zhang, Guoquan

2015-01-01

Bending light in a controllable way is desired in various applications such as beam steering, navigating and cloaking. Different from the conventional way to bend light by refractive index gradient, transformation optics or special beams through wavefront design such as Airy beams and surface plasmons, we proposed a mechanism to bend light via resonant adiabatic optical transition between Floquet-Bloch (FB) modes from different FB bands in longitudinally modulated photonic lattices. The band structure of longitudinally modulated photonic lattices was calculated by employing the concept of quasi-energy based on the Floquet-Bloch theory, showing the existence of band discontinuities at specific resonant points which cannot be revealed by the coupled-mode theory. Interestingly, different FB bands can be seamlessly connected at these resonant points in longitudinally modulated photonic lattices driven by adiabatically varying the longitudinal modulation period along the propagation direction, which stimulates the adiabatic FB mode transition between different FB bands. PMID:26511890

Structure of propagating arc in a magneto-hydrodynamic rail plasma actuator

NASA Astrophysics Data System (ADS)

Gray, Miles D.; Choi, Young-Joon; Sirohi, Jayant; Raja, Laxminarayan L.

2016-01-01

The spatio-temporal evolution of a magnetically driven arc in a rail plasma flow actuator has been characterized with high-speed imaging, electrical measurements, and spectroscopy. The arc draws a peak current of ~1 kA. High-speed framing cameras were used to observe the complex arc propagation phenomenon. In particular, the anode and cathode roots were observed to have different modes of transit, which resulted in distinct types of electrode degradation on the anode and cathode surfaces. Observations of the arc electrical properties and induced magnetic fields are used to explain the transit mechanism of the arc. Emission spectroscopy revealed the arc temperature and species composition as a function of transit distance of the arc. The results obtained offer significant insights into the electromagnetic properties of the arc-rail system as well as arc-surface interaction phenomena in a propagating arc.

Transition to subcritical turbulence in a tokamak plasma

NASA Astrophysics Data System (ADS)

van Wyk, F.; Highcock, E. G.; Schekochihin, A. A.; Roach, C. M.; Field, A. R.; Dorland, W.

2016-12-01

Tokamak turbulence, driven by the ion-temperature gradient and occurring in the presence of flow shear, is investigated by means of local, ion-scale, electrostatic gyrokinetic simulations (with both kinetic ions and electrons) of the conditions in the outer core of the Mega-Ampere Spherical Tokamak (MAST). A parameter scan in the local values of the ion-temperature gradient and flow shear is performed. It is demonstrated that the experimentally observed state is near the stability threshold and that this stability threshold is nonlinear: sheared turbulence is subcritical, i.e. the system is formally stable to small perturbations, but, given a large enough initial perturbation, it transitions to a turbulent state. A scenario for such a transition is proposed and supported by numerical results: close to threshold, the nonlinear saturated state and the associated anomalous heat transport are dominated by long-lived coherent structures, which drift across the domain, have finite amplitudes, but are not volume filling; as the system is taken away from the threshold into the more unstable regime, the number of these structures increases until they overlap and a more conventional chaotic state emerges. Whereas this appears to represent a new scenario for transition to turbulence in tokamak plasmas, it is reminiscent of the behaviour of other subcritically turbulent systems, e.g. pipe flows and Keplerian magnetorotational accretion flows.

MHD Simulation for Investigating the Dynamic State Transition Responsible for a Solar Eruption in Active Region 12158

NASA Astrophysics Data System (ADS)

Lee, Hwanhee; Magara, Tetsuya

2018-06-01

We present a magnetohydrodynamic model of solar eruption based on the dynamic state transition from the quasi-static state to the eruptive state of an active region (AR) magnetic field. For the quasi-static state before an eruption, we consider the existence of a slow solar wind originating from an AR, which may continuously make the AR magnetic field deviate from mechanical equilibrium. In this model, we perform a three-dimensional magnetohydrodynamic simulation of AR 12158 producing a coronal mass ejection, where the initial magnetic structure of the simulation is given by a nonlinear force-free field derived from an observed photospheric vector magnetic field. We then apply a pressure-driven outflow to the upper part of the magnetic structure to achieve a quasi-static pre-eruptive state. The simulation shows that the eruptive process observed in this AR may be caused by the dynamic state transition of an AR magnetic field, which is essentially different from the destabilization of a static magnetic field. The dynamic state transition is determined from the shape evolution of the magnetic field line according to the κH-mechanism. This work demonstrates how the mechanism works to produce a solar eruption in the dynamic solar corona governed by the gravitational field and the continuous outflows of solar wind.

Prediction of A2 to B2 Phase Transition in the High Entropy Alloy Mo-Nb-Ta-W

NASA Astrophysics Data System (ADS)

Huhn, William; Widom, Michael

2014-03-01

In this talk we show that an effective Hamiltonian fit with first principles calculations predicts an order/disorder transition occurs in the high entropy alloy Mo-Nb-Ta-W. Using the Alloy Theoretic Automated Toolset, we find T=0K enthalpies of formation for all binaries containing Mo, Nb, Ta, and W, and in particular we find the stable structures for binaries at equiatomic concentrations are close in energy to the associated B2 structure, suggesting that at intermediate temperatures a B2 phase is stabilized in Mo-Nb-Ta-W. Our ``hybrid Monte Carlo/molecular dynamics'' results for the Mo-Nb-Ta-W system are analyzed to identify certain preferred chemical bonding types. A mean field free energy model incorporating nearest neighbor bonds will be presented, allowing us to predict the mechanism of the order/disorder transition. We find the temperature evolution of the system is driven by strong Mo-Ta bonding. Comparison of the free energy model and our MC/MD results suggest the existence of additional low-temperature phase transitions in the system likely ending with phase segregation into binary phases. We would like to thank DOD-DTRA for funding this research under contract number DTRA-11-1-0064.

On structural transitions, thermodynamic equilibrium, and the phase diagram of DNA and RNA duplexes under torque and tension.

PubMed

Wereszczynski, Jeff; Andricioaei, Ioan

2006-10-31

A precise understanding of the flexibility of double stranded nucleic acids and the nature of their deformed conformations induced by external forces is important for a wide range of biological processes including transcriptional regulation, supercoil and catenane removal, and site-specific recombination. We present, at atomic resolution, a simulation of the dynamics involved in the transitions from B-DNA and A-RNA to Pauling (P) forms and to denatured states driven by application of external torque and tension. We then calculate the free energy profile along a B- to P-transition coordinate and from it, compute a reversible pathway, i.e., an isotherm of tension and torque pairs required to maintain P-DNA in equilibrium. The reversible isotherm maps correctly onto a phase diagram derived from single molecule experiments, and yields values of elongation, twist, and twist-stretch coupling in agreement with measured values. We also show that configurational entropy compensates significantly for the large electrostatic energy increase due to closer-packed P backbones. A similar set of simulations applied to RNA are used to predict a novel structure, P-RNA, with its associated free energy, equilibrium tension, torque and structural parameters, and to assign the location, on the phase-diagram, of a putative force-torque-dependent RNA "triple point."

Decompression-Driven Superconductivity Enhancement in In2 Se3.

PubMed

Ke, Feng; Dong, Haini; Chen, Yabin; Zhang, Jianbo; Liu, Cailong; Zhang, Junkai; Gan, Yuan; Han, Yonghao; Chen, Zhiqiang; Gao, Chunxiao; Wen, Jinsheng; Yang, Wenge; Chen, Xiao-Jia; Struzhkin, Viktor V; Mao, Ho-Kwang; Chen, Bin

2017-09-01

An unexpected superconductivity enhancement is reported in decompressed In 2 Se 3 . The onset of superconductivity in In 2 Se 3 occurs at 41.3 GPa with a critical temperature (T c ) of 3.7 K, peaking at 47.1 GPa. The striking observation shows that this layered chalcogenide remains superconducting in decompression down to 10.7 GPa. More surprisingly, the highest T c that occurs at lower decompression pressures is 8.2 K, a twofold increase in the same crystal structure as in compression. It is found that the evolution of T c is driven by the pressure-induced R-3m to I-43d structural transition and significant softening of phonons and gentle variation of carrier concentration combined in the pressure quench. The novel decompression-induced superconductivity enhancement implies that it is possible to maintain pressure-induced superconductivity at lower or even ambient pressures with better superconducting performance. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Design Study for the Asteroid Redirect Vehicle (ARV) Composite Primary Bulkhead

NASA Technical Reports Server (NTRS)

Cressman, Thomas O.; Paddock, David A.

2017-01-01

A design study was undertaken of a carbon fiber primary bulkhead for a large solar electric propulsion (SEP) spacecraft. The bulkhead design, supporting up to 16 t of xenon propellant, progressed from one consisting of many simple parts with many complex joints, to one consisting of a few complex parts with a few simple joints. The unique capabilities of composites led to a topology that transitioned loads from bending to in-plane tension and shear, with low part count. This significantly improved bulkhead manufacturability, cost, and mass. The stiffness-driven structure utilized high-modulus M55J fiber unidirectional prepregs. A full-scale engineering demonstration unit (EDU) of the concept was used to demonstrate manufacturability of the concept. Actual labor data was obtained, which could be extrapolated to a full bulkhead. The effort demonstrated the practicality of using high-modulus fiber (HMF) composites for unique shape topologies that minimize mass and cost. The lessons are applicable to primary and secondary aerospace structures that are stiffness driven.

Limited ability driven phase transitions in the coevolution process in Axelrod's model

NASA Astrophysics Data System (ADS)

Wang, Bing; Han, Yuexing; Chen, Luonan; Aihara, Kazuyuki

2009-04-01

We study the coevolution process in Axelrod's model by taking into account of agents' abilities to access information, which is described by a parameter α to control the geographical range of communication. We observe two kinds of phase transitions in both cultural domains and network fragments, which depend on the parameter α. By simulation, we find that not all rewiring processes pervade the dissemination of culture, that is, a very limited ability to access information constrains the cultural dissemination, while an exceptional ability to access information aids the dissemination of culture. Furthermore, by analyzing the network characteristics at the frozen states, we find that there exists a stage at which the network develops to be a small-world network with community structures.

Understanding L-H transition in tokamak fusion plasmas

NASA Astrophysics Data System (ADS)

Xu, Guosheng; Wu, Xingquan

2017-03-01

This paper reviews the current state of understanding of the L-H transition phenomenon in tokamak plasmas with a focus on two central issues: (a) the mechanism for turbulence quick suppression at the L-H transition; (b) the mechanism for subsequent generation of sheared flow. We briefly review recent advances in the understanding of the fast suppression of edge turbulence across the L-H transition. We uncover a comprehensive physical picture of the L-H transition by piecing together a number of recent experimental observations and insights obtained from 1D and 2D simulation models. Different roles played by diamagnetic mean flow, neoclassical-driven mean flow, turbulence-driven mean flow, and turbulence-driven zonal flows are discussed and clarified. It is found that the L-H transition occurs spontaneously mediated by a shift in the radial wavenumber spectrum of edge turbulence, which provides a critical evidence for the theory of turbulence quench by the flow shear. Remaining questions and some key directions for future investigations are proposed. This work was supported by National Magnetic Confinement Fusion Science Program of China under Contracts No. 2015GB101000, No. 2013GB106000, and No. 2013GB107000 and National Natural Science Foundation of China under Contracts No. 11575235 and No. 11422546.

X-ray Emission Spectroscopy in Magnetic 3d-Transition Metals

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

Iota, V; Park, J; Baer, B

2003-11-18

The application of high pressure affects the band structure and magnetic interactions in solids by modifying nearest-neighbor distances and interatomic potentials. While all materials experience electronic changes with increasing pressure, spin polarized, strongly electron correlated materials are expected to undergo the most dramatic transformations. In such materials, (d and f-electron metals and compounds), applied pressure reduces the strength of on-site correlations, leading to increased electron delocalization and, eventually, to loss of its magnetism. In this ongoing project, we study the electronic and magnetic properties of Group VIII, 3d (Fe, Co and Ni) magnetic transition metals and their compounds at highmore » pressures. The high-pressure properties of magnetic 3d-transition metals and compounds have been studied extensively over the years, because of iron being a major constituent of the Earth's core and its relevance to the planetary modeling to understand the chemical composition, internal structure, and geomagnetism. However, the fundamental scientific interest in the high-pressure properties of magnetic 3d-electron systems extends well beyond the geophysical applications to include the electron correlation-driven physics. The role of magnetic interactions in the stabilization of the ''non-standard'' ambient pressure structures of Fe, Co and Ni is still incompletely understood. Theoretical studies have predicted (and high pressure experiments are beginning to show) strong correlations between the electronic structure and phase stability in these materials. The phase diagrams of magnetic 3d systems reflect a delicate balance between spin interactions and structural configuration. At ambient conditions, the crystal structures of {alpha}-Fe(bcc) and {var_epsilon}-Co(hcp) phases depart from the standard sequence (hcp {yields} bcc{yields} hcp {yields} fcc), as observed in all other non-magnetic transition metals with increasing the d-band occupancy, and are different from those of their 4d- and 5d-counter parts. This anomalous behavior has been interpreted in terms of the spin-polarized d-band altering the d-band occupancy [1]. At high pressures, however, the d-valence band is expected to broaden resulting in a suppression or even a complete loss of magnetism. Experimentally, ferromagnetic {alpha}(bcc)-Fe has been confirmed to transform to non-magnetic {var_epsilon}-Fe (hcp) at 10 GPa [2,3]. Recently, we have also observed a similar transition in Co from ferromagnetic {alpha}(hcp)-Co to likely nonmagnetic {beta}(fcc)-Co at 105 GPa[4]. A similar structural phase transition is expected in Ni, probably in the second-order fcc-fcc transition. However, there has been no directly measured change in magnetism associated with the structural phase transition in Co, nor has yet been confirmed such an iso-structural phase transition in Ni. Similar electronic transitions have been proposed in these 3d-transition metal oxides (FeO, CoO and NiO) from high spin (magnetic) to low spin (nonmagnetic) states [5]. In each of these systems, the magnetic transition is accompanied by a first-order structural transition involving large volume collapse (10% in FeO, for example). So far, there have been no electronic measurements under pressure confirming these significant theoretical predictions, although the predicted pressures for the volume collapse transitions are within the experimental pressure range (80-200GPa).« less

In situ observation of shear-driven amorphization in silicon crystals

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

He, Yang; Zhong, Li; Fan, Feifei

Amorphous materials have attracted great interest in the scientific and technological fields. An amorphous solid usually forms under the externally driven conditions of melt-quenching, irradiation and severe mechanical deformation. However, its dynamic formation process remains elusive. Here we report the in situ atomic-scale observation of dynamic amorphization processes during mechanical straining of nanoscale silicon crystals by high resolution transmission electron microscopy (HRTEM). We observe the shear-driven amorphization (SDA) occurring in a dominant shear band. The SDA involves a sequence of processes starting with the shear-induced diamond-cubic to diamond-hexagonal phase transition that is followed by dislocation nucleation and accumulation in themore » newly formed phase, leading to the formation of amorphous silicon. The SDA formation through diamond-hexagonal phase is rationalized by its structural conformity with the order in the paracrystalline amorphous silicon, which maybe widely applied to diamond-cubic materials. Besides, the activation of SDA is orientation-dependent through the competition between full dislocation nucleation and partial gliding.« less

Density gradient free electron collisionally excited X-ray laser

DOEpatents

Campbell, Edward M.; Rosen, Mordecai D.

1989-01-01

An operational X-ray laser (30) is provided that amplifies 3p-3s transition X-ray radiation along an approximately linear path. The X-ray laser (30) is driven by a high power optical laser. The driving line focused optical laser beam (32) illuminates a free-standing thin foil (34) that may be associated with a substrate (36) for improved structural integrity. This illumination produces a generally cylindrically shaped plasma having an essentially uniform electron density and temperature, that exists over a long period of time, and provides the X-ray laser gain medium. The X-ray laser (30) may be driven by more than one optical laser beam (32, 44). The X-ray laser (30) has been successfully demonstrated to function in a series of experimental tests.

Multiferroic behavior in CdCr2X4(X=S,Se)

NASA Astrophysics Data System (ADS)

Hemberger, J.; Lunkenheimer, P.; Fichtl, R.; Weber, S.; Tsurkan, V.; Loidl, A.

2006-05-01

The recently discovered multiferroic material CdCr2S4 shows a coexistence of ferromagnetism and relaxor ferroelectricity together with a colossal magnetocapacitive effect. The complex dielectric permittivity of this compound and of the structurally related CdCr2Se4 was studied by means of broadband dielectric spectroscopy using different electrode materials. The observed magnetocapacitive coupling at the magnetic transition is driven by enormous changes of the relaxation dynamics induced by the development of magnetic order.

Collapsing lattice animals and lattice trees in two dimensions

NASA Astrophysics Data System (ADS)

Hsu, Hsiao-Ping; Grassberger, Peter

2005-06-01

We present high statistics simulations of weighted lattice bond animals and lattice trees on the square lattice, with fugacities for each non-bonded contact and for each bond between two neighbouring monomers. The simulations are performed using a newly developed sequential sampling method with resampling, very similar to the pruned-enriched Rosenbluth method (PERM) used for linear chain polymers. We determine with high precision the line of second-order transitions from an extended to a collapsed phase in the resulting two-dimensional phase diagram. This line includes critical bond percolation as a multicritical point, and we verify that this point divides the line into different universality classes. One of them corresponds to the collapse driven by contacts and includes the collapse of (weakly embeddable) trees. There is some evidence that the other is subdivided again into two parts with different universality classes. One of these (at the far side from collapsing trees) is bond driven and is represented by the Derrida-Herrmann model of animals having bonds only (no contacts). Between the critical percolation point and this bond-driven collapse seems to be an intermediate regime, whose other end point is a multicritical point P* where a transition line between two collapsed phases (one bond driven and the other contact driven) sparks off. This point P* seems to be attractive (in the renormalization group sense) from the side of the intermediate regime, so there are four universality classes on the transition line (collapsing trees, critical percolation, intermediate regime, and Derrida-Herrmann). We obtain very precise estimates for all critical exponents for collapsing trees. It is already harder to estimate the critical exponents for the intermediate regime. Finally, it is very difficult to obtain with our method good estimates of the critical parameters of the Derrida-Herrmann universality class. As regards the bond-driven to contact-driven transition in the collapsed phase, we have some evidence for its existence and rough location, but no precise estimates of critical exponents.

Stability-to-instability transition in the structure of large-scale networks

NASA Astrophysics Data System (ADS)

Hu, Dandan; Ronhovde, Peter; Nussinov, Zohar

2012-12-01

We examine phase transitions between the “easy,” “hard,” and “unsolvable” phases when attempting to identify structure in large complex networks (“community detection”) in the presence of disorder induced by network “noise” (spurious links that obscure structure), heat bath temperature T, and system size N. The partition of a graph into q optimally disjoint subgraphs or “communities” inherently requires Potts-type variables. In earlier work [Philos. Mag.1478-643510.1080/14786435.2011.616547 92, 406 (2012)], when examining power law and other networks (and general associated Potts models), we illustrated that transitions in the computational complexity of the community detection problem typically correspond to spin-glass-type transitions (and transitions to chaotic dynamics in mechanical analogs) at both high and low temperatures and/or noise. The computationally “hard” phase exhibits spin-glass type behavior including memory effects. The region over which the hard phase extends in the noise and temperature phase diagram decreases as N increases while holding the average number of nodes per community fixed. This suggests that in the thermodynamic limit a direct sharp transition may occur between the easy and unsolvable phases. When present, transitions at low temperature or low noise correspond to entropy driven (or “order by disorder”) annealing effects, wherein stability may initially increase as temperature or noise is increased before becoming unsolvable at sufficiently high temperature or noise. Additional transitions between contending viable solutions (such as those at different natural scales) are also possible. Identifying community structure via a dynamical approach where “chaotic-type” transitions were found earlier. The correspondence between the spin-glass-type complexity transitions and transitions into chaos in dynamical analogs might extend to other hard computational problems. In this work, we examine large networks (with a power law distribution in cluster size) that have a large number of communities (q≫1). We infer that large systems at a constant ratio of q to the number of nodes N asymptotically tend towards insolvability in the limit of large N for any positive T. The asymptotic behavior of temperatures below which structure identification might be possible, T×=O[1/lnq], decreases slowly, so for practical system sizes, there remains an accessible, and generally easy, global solvable phase at low temperature. We further employ multivariate Tutte polynomials to show that increasing q emulates increasing T for a general Potts model, leading to a similar stability region at low T. Given the relation between Tutte and Jones polynomials, our results further suggest a link between the above complexity transitions and transitions associated with random knots.

Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO₃.

PubMed

Graf, Monica Elisabet; Di Napoli, Solange; Barral, Maria Andrea Andrea; Saleh Medina, Leila; Negri, R Martín; Sepliarsky, Marcelo; Llois, Ana María

2018-05-23

In this work we study, by means of <i>ab initio</i> calculations, the structural, electronic and magnetic properties of Y-doped BiFeO₃ compounds. We determine that there is a morphotropic phase boundary at an yttrium concentration of (18 ± 2)%, where the structure changes from <i>R3c</i> to <i>Pnma</i>. This structural transition is driven by the chemical pressure induced by the dopant. By analyzing the evolution of the oxygen octahedral tilts we find an enhanced antiferrodistortive distortion when increasing the Y-doping, together with a reduction of the ferroelectric distorsion, that gives rise to a smaller value of the electric polarization. These cooperative effects should lead to a larger canting of the Fe magnetic moments and to a larger ferromagnetic response in the <i>R3c</i> phase, as it is observed in the experiments. . © 2018 IOP Publishing Ltd.

Mechanosensitive Ion Channels in Bacteria: Functional Domains and Mechanisms of Gating

NASA Technical Reports Server (NTRS)

Sukharev, Sergei

2003-01-01

The past funding period was productive for the group. The progress in the mechanosensitive channel field was critically affected in the end of 1998 by the solution of the crystal structure of the mycobacterial homolog of MscL by our colleagues from Caltech. Having the structure of TbMscL in the closed state, we developed a detailed homology model of EcoMscL, and related the structural model with the wealth of functional phenomenology available for the E. coli version of the channel (EcoMscL). The biophysical properties of the open MscL helped to model the open conformation and infer the pathway for the entire gating transition. The following experiments provided strong support to the atomic model of the gating process, and allowed to make further predictions. The work has advanced our understanding of tension-driven conformational transitions in membrane-embedded mechanosensory proteins, determine major energetic contributions and set the stage for further exploration of the whole family of mechanosensitive channels. The results have been published in seven experimental and theoretical papers, with three other papers currently in press or in preparation.

Glass transition memorized by the enthalpy-entropy compensation in the shear thinning of supercooled metallic liquids.

PubMed

Zhang, Meng; Liu, Lin

2018-05-03

To unravel the true nature of glass transition, broader insights into glass forming have been gained by examining the stress-driven glassy systems, where strong shear thinning, i.e., a reduced viscosity under increasing shear rate, is encountered. It is argued that arbitrarily small stress-driven shear rates would "melt" the glass and erase any memory of its thermal history. In this work, we report a glass transition memorized by the enthalpy-entropy compensation in strongly shear-thinned supercooled metallic liquids, which coincides with the thermal glass transition in both the transition temperature and the activation Gibbs free energy. Our findings provide distinctive insights into both glass forming and shear thinning, and enrich current knowledge on the ubiquitous enthalpy-entropy compensation empirical law in condensed matter physics. © 2018 IOP Publishing Ltd.

Weak arrest-like and field-driven first order magnetic phase transitions of itinerant Fe3Ga4 revealed by magnetization and magnetoresistance isotherms

NASA Astrophysics Data System (ADS)

Samatham, S. Shanmukharao; Suresh, K. G.

2017-01-01

The detailed magnetic study of complex 3d-electron based Fe3Ga4 is reported. It undergoes paramagnetic to antiferromagnetic (TN) and antiferromagnetic to ferromagnetic (TC) transitions respectively around 380 and 70 K. The thermal hysteresis of field-cooled cooling (FCC) and field-cooled warming (FCW) hints at first order phase transition below Curie temperature. A weak phase coexistence of ferro and antiferromagnetic phases is suggested by exploring the arrest-like first-order phenomenon. In the intermediate temperature range, field-driven metamagnetic transition from antiferro to ferromagnetic phase is confirmed. Further bringing the system very near to TN, field-induced transitions disappear and above TN predominant paramagnetic contribution is evident. The magnetic H-T phase diagram distinguishing different magnetic phases of Fe3Ga4 is obtained.

Glass transition memorized by the enthalpy-entropy compensation in the shear thinning of supercooled metallic liquids

NASA Astrophysics Data System (ADS)

Zhang, Meng; Liu, Lin

2018-06-01

To unravel the true nature of glass transition, broader insights into glass forming have been gained by examining the stress-driven glassy systems, where strong shear thinning, i.e. a reduced viscosity under increasing shear rate, is encountered. It is argued that arbitrarily small stress-driven shear rates would ‘melt’ the glass and erase any memory of its thermal history. In this work, we report a glass transition memorized by the enthalpy-entropy compensation in strongly shear-thinned supercooled metallic liquids, which coincides with the thermal glass transition in both the transition temperature and the activation Gibbs free energy. Our findings provide distinctive insights into both glass forming and shear thinning, and enrich current knowledge on the ubiquitous enthalpy-entropy compensation empirical law in condensed matter physics.

Localized superconductivity in the quantum-critical region of the disorder-driven superconductor-insulator transition in TiN thin films.

PubMed

Baturina, T I; Mironov, A Yu; Vinokur, V M; Baklanov, M R; Strunk, C

2007-12-21

We investigate low-temperature transport properties of thin TiN superconducting films in the vicinity of the disorder-driven superconductor-insulator transition. In a zero magnetic field, we find an extremely sharp separation between superconducting and insulating phases, evidencing a direct superconductor-insulator transition without an intermediate metallic phase. At moderate temperatures, in the insulating films we reveal thermally activated conductivity with the magnetic field-dependent activation energy. At very low temperatures, we observe a zero-conductivity state, which is destroyed at some depinning threshold voltage V{T}. These findings indicate the formation of a distinct collective state of the localized Cooper pairs in the critical region at both sides of the transition.

Three-dimensional imaging of vortex structure in a ferroelectric nanoparticle driven by an electric field.

PubMed

Karpov, D; Liu, Z; Rolo, T Dos Santos; Harder, R; Balachandran, P V; Xue, D; Lookman, T; Fohtung, E

2017-08-17

Topological defects of spontaneous polarization are extensively studied as templates for unique physical phenomena and in the design of reconfigurable electronic devices. Experimental investigations of the complex topologies of polarization have been limited to surface phenomena, which has restricted the probing of the dynamic volumetric domain morphology in operando. Here, we utilize Bragg coherent diffractive imaging of a single BaTiO 3 nanoparticle in a composite polymer/ferroelectric capacitor to study the behavior of a three-dimensional vortex formed due to competing interactions involving ferroelectric domains. Our investigation of the structural phase transitions under the influence of an external electric field shows a mobile vortex core exhibiting a reversible hysteretic transformation path. We also study the toroidal moment of the vortex under the action of the field. Our results open avenues for the study of the structure and evolution of polar vortices and other topological structures in operando in functional materials under cross field configurations.Imaging of topological states of matter such as vortex configurations has generally been limited to 2D surface effects. Here Karpov et al. study the volumetric structure and dynamics of a vortex core mediated by electric-field induced structural phase transition in a ferroelectric BaTiO 3 nanoparticle.

A narrative method for analyzing transitions in urban water management: The case of the Miami-Dade Water and Sewer Department

NASA Astrophysics Data System (ADS)

Treuer, Galen; Koebele, Elizabeth; Deslatte, Aaron; Ernst, Kathleen; Garcia, Margaret; Manago, Kim

2017-01-01

Although the water management sector is often characterized as resistant to risk and change, urban areas across the United States are increasingly interested in creating opportunities to transition toward more sustainable water management practices. These transitions are complex and difficult to predict - the product of water managers acting in response to numerous biophysical, regulatory, political, and financial factors within institutional constraints. Gaining a better understanding of how these transitions occur is crucial for continuing to improve water management. This paper presents a replicable methodology for analyzing how urban water utilities transition toward sustainability. The method combines standardized quantitative measures of variables that influence transitions with contextual qualitative information about a utility's unique decision making context to produce structured, data-driven narratives. Data-narratives document the broader context, the utility's pretransition history, key events during an accelerated period of change, and the consequences of transition. Eventually, these narratives should be compared across cases to develop empirically-testable hypotheses about the drivers of and barriers to utility-level urban water management transition. The methodology is illustrated through the case of the Miami-Dade Water and Sewer Department (WASD) in Miami-Dade County, Florida, and its transition toward more sustainable water management in the 2000s, during which per capita water use declined, conservation measures were enacted, water rates increased, and climate adaptive planning became the new norm.

Precision microwave measurement of the 2(3)P(1)-2(3)P(0) interval in atomic helium: a determination of the fine-structure constant.

PubMed

George, M C; Lombardi, L D; Hessels, E A

2001-10-22

The 2(3)P(1)-to- 2(3)P(0) interval in atomic helium is measured using a thermal beam of metastable helium atoms excited to the 2(3)P state using a 1.08-microm diode laser. The 2(3)P(1)-to- 2(3)P(0) transition is driven by 29.6-GHz microwaves in a rectangular waveguide cavity. Our result of 29,616,950.9+/-0.9 kHz is the most precise measurement of helium 2(3)P fine structure. When compared to precise theory for this interval, this measurement leads to a determination of the fine-structure constant of 1/137.0359864(31).

Effectively managing consumer fuel price driven transit demand.

DOT National Transportation Integrated Search

2013-05-01

This study presents a literature review of transit demand elasticities with respect to gas prices, describes features of a transit service area population that may be more sensitive to fuel prices, identifies where stress points in the family of tran...

Spatially resolved surface valence gradient and structural transformation of lithium transition metal oxides in lithium-ion batteries.

PubMed

Liu, Hanshuo; Bugnet, Matthieu; Tessaro, Matteo Z; Harris, Kristopher J; Dunham, Mark J R; Jiang, Meng; Goward, Gillian R; Botton, Gianluigi A

2016-10-26

Layered lithium transition metal oxides are one of the most important types of cathode materials in lithium-ion batteries (LIBs) that possess high capacity and relatively low cost. Nevertheless, these layered cathode materials suffer structural changes during electrochemical cycling that could adversely affect the battery performance. Clear explanations of the cathode degradation process and its initiation, however, are still under debate and not yet fully understood. We herein systematically investigate the chemical evolution and structural transformation of the LiNi x Mn y Co 1-x-y O 2 (NMC) cathode material in order to understand the battery performance deterioration driven by the cathode degradation upon cycling. Using high-resolution electron energy loss spectroscopy (HR-EELS) we clarify the role of transition metals in the charge compensation mechanism, particularly the controversial Ni 2+ (active) and Co 3+ (stable) ions, at different states-of-charge (SOC) under 4.6 V operation voltage. The cathode evolution is studied in detail from the first-charge to long-term cycling using complementary diagnostic tools. With the bulk sensitive 7 Li nuclear magnetic resonance (NMR) measurements, we show that the local ordering of transition metal and Li layers (R3[combining macron]m structure) is well retained in the bulk material upon cycling. In complement to the bulk measurements, we locally probe the valence state distribution of cations and the surface structure of NMC particles using EELS and scanning transmission electron microscopy (STEM). The results reveal that the surface evolution of NMC is initiated in the first-charging step with a surface reduction layer formed at the particle surface. The NMC surface undergoes phase transformation from the layered structure to a poor electronic and ionic conducting transition-metal oxide rock-salt phase (R3[combining macron]m → Fm3[combining macron]m), accompanied by irreversible lithium and oxygen loss. In addition to the electrochemical cycling effect, electrolyte exposure also shows non-negligible influence on cathode surface degradation. These chemical and structural changes of the NMC cathode could contribute to the first-cycle coulombic inefficiency, restrict the charge transfer characteristics and ultimately impact the cell capacity.

High-pressure insulator-to-metal transition in Sr3Ir2O7 studied by x-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Donnerer, C.; Sala, M. Moretti; Pascarelli, S.; Rosa, A. D.; Andreev, S. N.; Mazurenko, V. V.; Irifune, T.; Hunter, E. C.; Perry, R. S.; McMorrow, D. F.

2018-01-01

High-pressure x-ray absorption spectroscopy was performed at the Ir L3 and L2 absorption edges of Sr3Ir2O7 . The branching ratio of white-line intensities continuously decreases with pressure, reflecting a reduction in the angular part of the expectation value of the spin-orbit coupling operator, 〈L .S 〉 . Up to the high-pressure structural transition at 53 GPa, this behavior can be explained within a single-ion model, where pressure increases the strength of the cubic crystal field, which suppresses the spin-orbit induced hybridization of Jeff=3 /2 and eg levels. We observe a further reduction of the branching ratio above the structural transition, which cannot be explained within a single-ion model of spin-orbit coupling and cubic crystal fields. This change in 〈L .S 〉 in the high-pressure, metallic phase of Sr3Ir2O7 could arise from noncubic crystal fields or a bandwidth-driven hybridization of Jeff=1 /2 ,3 /2 states and suggests that the electronic ground state significantly deviates from the Jeff=1 /2 limit.

Spontaneous exchange bias formation driven by a structural phase transition in the antiferromagnetic material.

PubMed

Migliorini, A; Kuerbanjiang, B; Huminiuc, T; Kepaptsoglou, D; Muñoz, M; Cuñado, J L F; Camarero, J; Aroca, C; Vallejo-Fernández, G; Lazarov, V K; Prieto, J L

2018-01-01

Most of the magnetic devices in advanced electronics rely on the exchange bias effect, a magnetic interaction that couples a ferromagnetic and an antiferromagnetic material, resulting in a unidirectional displacement of the ferromagnetic hysteresis loop by an amount called the 'exchange bias field'. Setting and optimizing exchange bias involves cooling through the Néel temperature of the antiferromagnetic material in the presence of a magnetic field. Here we demonstrate an alternative process for the generation of exchange bias. In IrMn/FeCo bilayers, a structural phase transition in the IrMn layer develops at room temperature, exchange biasing the FeCo layer as it propagates. Once the process is completed, the IrMn layer contains very large single-crystal grains, with a large density of structural defects within each grain, which are promoted by the FeCo layer. The magnetic characterization indicates that these structural defects in the antiferromagnetic layer are behind the resulting large value of the exchange bias field and its good thermal stability. This mechanism for establishing the exchange bias in such a system can contribute towards the clarification of fundamental aspects of this exchange interaction.

Hybrid simulation of fishbone instabilities in the EAST tokamak

DOE PAGES

Shen, Wei; Wang, Feng; Fu, G. Y.; ...

2017-08-11

Hybrid simulations with the global kinetic-magnetohydrodynamic (MHD) code M3D-K have been carried out to investigate the linear stability and nonlinear dynamics of beam-driven fishbone in the experimental advanced superconducting tokamak (EAST) experiment. Linear simulations show that a low frequency fishbone instability is excited at experimental value of beam ion pressure. The mode is mainly driven by low energy beam ions via precessional resonance. Our results are consistent with the experimental measurement with respect to mode frequency and mode structure. When the beam ion pressure is increased to exceed a critical value, the low frequency mode transits to a beta-induced Alfvenmore » eigenmode (BAE) with much higher frequency. This BAE is driven by higher energy beam ions. Nonlinear simulations show that the frequency of the low frequency fishbone chirps up and down with corresponding hole-clump structures in phase space, consistent with the Berk-Breizman theory. In addition to the low frequency mode, the high frequency BAE is excited during the nonlinear evolution. Furthermore, for the transient case of beam pressure fraction where the low and high frequency modes are simultaneously excited in the linear phase, only one dominant mode appears in the nonlinear phase with frequency jumps up and down during nonlinear evolution.« less

Quantum Hall effect in ac driven graphene: From the half-integer to the integer case

NASA Astrophysics Data System (ADS)

Ding, Kai-He; Lim, Lih-King; Su, Gang; Weng, Zheng-Yu

2018-01-01

We theoretically study the quantum Hall effect (QHE) in graphene with an ac electric field. Based on the tight-binding model, the structure of the half-integer Hall plateaus at σxy=±(n +1 /2 ) 4 e2/h (n is an integer) gets qualitatively changed with the addition of new integer Hall plateaus at σxy=±n (4 e2/h ) starting from the edges of the band center regime towards the band center with an increasing ac field. Beyond a critical field strength, a Hall plateau with σxy=0 can be realized at the band center, hence fully restoring a conventional integer QHE with particle-hole symmetry. Within a low-energy Hamiltonian for Dirac cones merging, we show a very good agreement with the tight-binding calculations for the Hall plateau transitions. We also obtain the band structure for driven graphene ribbons to provide a further understanding on the appearance of the new Hall plateaus, showing a trivial insulator behavior for the σxy=0 state. In the presence of disorder, we numerically study the disorder-induced destruction of the quantum Hall states in a finite driven sample and find that qualitative features known in the undriven disordered case are maintained.

An analytically solvable three-body break-up model problem in hyperspherical coordinates

NASA Astrophysics Data System (ADS)

Ancarani, L. U.; Gasaneo, G.; Mitnik, D. M.

2012-10-01

An analytically solvable S-wave model for three particles break-up processes is presented. The scattering process is represented by a non-homogeneous Coulombic Schrödinger equation where the driven term is given by a Coulomb-like interaction multiplied by the product of a continuum wave function and a bound state in the particles coordinates. The closed form solution is derived in hyperspherical coordinates leading to an analytic expression for the associated scattering transition amplitude. The proposed scattering model contains most of the difficulties encountered in real three-body scattering problem, e.g., non-separability in the electrons' spherical coordinates and Coulombic asymptotic behavior. Since the coordinates' coupling is completely different, the model provides an alternative test to that given by the Temkin-Poet model. The knowledge of the analytic solution provides an interesting benchmark to test numerical methods dealing with the double continuum, in particular in the asymptotic regions. An hyperspherical Sturmian approach recently developed for three-body collisional problems is used to reproduce to high accuracy the analytical results. In addition to this, we generalized the model generating an approximate wave function possessing the correct radial asymptotic behavior corresponding to an S-wave three-body Coulomb problem. The model allows us to explore the typical structure of the solution of a three-body driven equation, to identify three regions (the driven, the Coulombic and the asymptotic), and to analyze how far one has to go to extract the transition amplitude.

Orchestrating change: The thyroid hormones and GI-tract development in flatfish metamorphosis.

PubMed

Gomes, A S; Alves, R N; Rønnestad, I; Power, D M

2015-09-01

Metamorphosis in flatfish (Pleuronectiformes) is a late post-embryonic developmental event that prepares the organism for the larval-to-juvenile transition. Thyroid hormones (THs) play a central role in flatfish metamorphosis and the basic elements that constitute the thyroid axis in vertebrates are all present at this stage. The advantage of using flatfish to study the larval-to-juvenile transition is the profound change in external morphology that accompanies metamorphosis making it easy to track progression to climax. This important lifecycle transition is underpinned by molecular, cellular, structural and functional modifications of organs and tissues that prepare larvae for a successful transition to the adult habitat and lifestyle. Understanding the role of THs in the maturation of organs and tissues with diverse functions during metamorphosis is a major challenge. The change in diet that accompanies the transition from a pelagic larvae to a benthic juvenile in flatfish is associated with structural and functional modifications in the gastrointestinal tract (GI-tract). The present review will focus on the maturation of the GI-tract during metamorphosis giving particular attention to organogenesis of the stomach a TH triggered event. Gene transcripts and biological processes that are associated with GI-tract maturation during Atlantic halibut metamorphosis are identified. Gene ontology analysis reveals core biological functions and putative TH-responsive genes that underpin TH-driven metamorphosis of the GI-tract in Atlantic halibut. Deciphering the specific role remains a challenge. Recent advances in characterizing the molecular, structural and functional modifications that accompany the appearance of a functional stomach in Atlantic halibut are considered and future research challenges identified. Copyright © 2014 Elsevier Inc. All rights reserved.

Configurable product design considering the transition of multi-hierarchical models

NASA Astrophysics Data System (ADS)

Ren, Bin; Qiu, Lemiao; Zhang, Shuyou; Tan, Jianrong; Cheng, Jin

2013-03-01

The current research of configurable product design mainly focuses on how to convert a predefined set of components into a valid set of product structures. With the scale and complexity of configurable products increasing, the interdependencies between customer demands and product structures grow up as well. The result is that existing product structures fails to satisfy the individual customer requirements and hence product variants are needed. This paper is aimed to build a bridge between customer demands and product structures in order to make demand-driven fast response design feasible. First of all, multi-hierarchical models of configurable product design are established with customer demand model, technical requirement model and product structure model. Then, the transition of multi-hierarchical models among customer demand model, technical requirement model and product structure model is solved with fuzzy analytic hierarchy process (FAHP) and the algorithm of multi-level matching. Finally, optimal structure according to the customer demands is obtained with the calculation of Euclidean distance and similarity of some cases. In practice, the configuration design of a clamping unit of injection molding machine successfully performs an optimal search strategy for the product variants with reasonable satisfaction to individual customer demands. The proposed method can automatically generate a configuration design with better alternatives for each product structures, and shorten the time of finding the configuration of a product.

Thermally Strained Band Gap Engineering of Transition-Metal Dichalcogenide Bilayers with Enhanced Light-Matter Interaction toward Excellent Photodetectors.

PubMed

Wang, Sheng-Wen; Medina, Henry; Hong, Kuo-Bin; Wu, Chun-Chia; Qu, Yindong; Manikandan, Arumugam; Su, Teng-Yu; Lee, Po-Tsung; Huang, Zhi-Quan; Wang, Zhiming; Chuang, Feng-Chuan; Kuo, Hao-Chung; Chueh, Yu-Lun

2017-09-26

Integration of strain engineering of two-dimensional (2D) materials in order to enhance device performance is still a challenge. Here, we successfully demonstrated the thermally strained band gap engineering of transition-metal dichalcogenide bilayers by different thermal expansion coefficients between 2D materials and patterned sapphire structures, where MoS 2 bilayers were chosen as the demonstrated materials. In particular, a blue shift in the band gap of the MoS 2 bilayers can be tunable, displaying an extraordinary capability to drive electrons toward the electrode under the smaller driven bias, and the results were confirmed by simulation. A model to explain the thermal strain in the MoS 2 bilayers during the synthesis was proposed, which enables us to precisely predict the band gap-shifted behaviors on patterned sapphire structures with different angles. Furthermore, photodetectors with enhancement of 286% and 897% based on the strained MoS 2 on cone- and pyramid-patterned sapphire substrates were demonstrated, respectively.

Stress compensation for arbitrary curvature control in vanadium dioxide phase transition actuators

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

Dong, Kaichen, E-mail: dkc12@mails.tsinghua.edu.cn, E-mail: wuj@berkeley.edu; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720; State Key Laboratory of Precision Measurement Technology and Instruments, Department of Precision Instrument, Tsinghua University, Beijing 100084

2016-07-11

Due to its thermally driven structural phase transition, vanadium dioxide (VO{sub 2}) has emerged as a promising material for micro/nano-actuators with superior volumetric work density, actuation amplitude, and repetition frequency. However, the high initial curvature of VO{sub 2} actuators severely obstructs the actuation performance and application. Here, we introduce a “seesaw” method of fabricating tri-layer cantilevers to compensate for the residual stress and realize nearly arbitrary curvature control of VO{sub 2} actuators. By simply adjusting the thicknesses of the individual layers, cantilevers with positive, zero, or negative curvatures can be engineered. The actuation amplitude can be decoupled from the curvaturemore » and controlled independently as well. Based on the experimentally measured residual stresses, we demonstrate sub-micron thick VO{sub 2} actuators with nearly zero final curvature and a high actuation amplitude simultaneously. This “seesaw” method can be further extended to the curvature engineering of other microelectromechanical system multi-layer structures where large stress-mismatch between layers are inevitable.« less

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

Tao, Zhensheng; Zhou, Faran; Han, Tzong-Ru T.

Photoinduced threshold switching processes that lead to bistability and the formation of metastable phases in photoinduced phase transition of VO 2 are elucidated through ultrafast electron diffraction and diffusive scattering techniques with varying excitation wavelengths. We uncover two distinct regimes of the dynamical phase change: a nearly instantaneous crossover into an intermediate state and its decay led by lattice instabilities over 10 ps timescales. The structure of this intermediate state is identified to be monoclinic, but more akin to M 2 rather than M1 based on structure refinements. The extinction of all major monoclinic features within just a few picosecondsmore » at the above-threshold-level (~20%) photoexcitations and the distinct dynamics in diffusive scattering that represents medium-range atomic fluctuations at two photon wavelengths strongly suggest a density-driven and nonthermal pathway for the initial process of the photoinduced phase transition. These results highlight the critical roles of electron correlations and lattice instabilities in driving and controlling phase transformations far from equilibrium.« less

Photonic confinement in laterally structured metal-organic microcavities

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

Mischok, Andreas, E-mail: andreas.mischok@iapp.de; Brückner, Robert; Sudzius, Markas

2014-08-04

We investigate the formation of optical modes in organic microcavities with an incorporated perforated silver layer. The metal leads to a formation of Tamm-plasmon-polaritons and thus separates the sample into metal-free or metal-containing areas, supporting different resonances. This mode splitting is exploited to confine photons in elliptic holes and triangular cuts, forming distinctive standing wave patterns showing the strong lateral confinement. A comparison with a Maxwell-Bloch based rate equation model clearly shows the nonlinear transition into the lasing regime. The concentration of the electric field density and inhibition of lateral loss channels in turn decreases the lasing threshold by upmore » to one order of magnitude, to 0.1 nJ. By spectroscopic investigation of such a triangular wedge, we observe the transition from the unperturbed cavity state to a strongly confined complex transversal mode. Such a structured silver layer can be utilized in future for charge carrier injection in an electrically driven organic solid state laser.« less

The mechanism of the converter domain rotation in the recovery stroke of myosin motor protein

PubMed Central

Baumketner, Andrij

2012-01-01

Upon ATP binding, myosin motor protein is found in two alternative conformations, pre-recovery state M* and post-recovery state M**. The transition from one state to the other, known as the recovery stroke, plays a key role in the myosin functional cycle. Despite much recent research, the microscopic details of this transition remain elusive. A critical step in the recovery stroke is the rotation of the converter domain from “up” position in pre-recovery state to “down” position in post-recovery state that leads to the swing of the lever arm attached to it. In this work, we demonstrate that the two rotational states of the converter domain are determined by the interactions within a small structural motif in the force-generating region of the protein that can be accurately modeled on computers using atomic representation and explicit solvent. Our simulations show that the transition between the two states is controlled by a small helix (SH1) located next to the relay helix and relay loop. A small translation in the position of SH1 away from the relay helix is seen to trigger the transition from “up” state to “down” state. The transition is driven by a cluster of hydrophobic residues I687, F487 and F506 that make significant contributions to the stability of both states. The proposed mechanism agrees well with the available structural and mutational studies. PMID:22855405

Disruptive innovation in academic medical centers: balancing accountable and academic care.

PubMed

Stein, Daniel; Chen, Christopher; Ackerly, D Clay

2015-05-01

Numerous academic medicine leaders have argued that academic referral centers must prepare for the growing importance of accountability-driven payment models by adopting population health initiatives. Although this shift has merit, execution of this strategy will prove significantly more problematic than most observers have appreciated. The authors describe how successful implementation of an accountable care health strategy within a referral academic medical center (AMC) requires navigating a critical tension: The academic referral business model, driven by tertiary-level care, is fundamentally in conflict with population health. Referral AMCs that create successful value-driven population health systems within their organizations will in effect disrupt their own existing tertiary care businesses. The theory of disruptive innovation suggests that balancing the push and pull of academic and accountable care within a single organization is achievable. However, it will require significant shifts in resource allocation and changes in management structure to enable AMCs to make the inherent difficult choices and trade-offs that will ensue. On the basis of the theories of disruptive innovation, the authors present recommendations for how academic health systems can successfully navigate these issues as they transition toward accountability-driven care.

A transferable coarse-grained model for diphenylalanine: How to represent an environment driven conformational transition

NASA Astrophysics Data System (ADS)

Dalgicdir, Cahit; Sensoy, Ozge; Peter, Christine; Sayar, Mehmet

2013-12-01

One of the major challenges in the development of coarse grained (CG) simulation models that aim at biomolecular structure formation processes is the correct representation of an environment-driven conformational change, for example, a folding/unfolding event upon interaction with an interface or upon aggregation. In the present study, we investigate this transferability challenge for a CG model using the example of diphenylalanine. This dipeptide displays a transition from a trans-like to a cis-like conformation upon aggregation as well as upon transfer from bulk water to the cyclohexane/water interface. Here, we show that one can construct a single CG model that can reproduce both the bulk and interface conformational behavior and the segregation between hydrophobic/hydrophilic medium. While the general strategy to obtain nonbonded interactions in the present CG model is to reproduce solvation free energies of small molecules representing the CG beads in the respective solvents, the success of the model strongly depends on nontrivial decisions one has to make to capture the delicate balance between the bonded and nonbonded interactions. In particular, we found that the peptide's conformational behavior is qualitatively affected by the cyclohexane/water interaction potential, an interaction that does not directly involve the peptide at all but merely influences the properties of the hydrophobic/hydrophilic interface. Furthermore, we show that a small modification to improve the structural/conformational properties of the CG model could dramatically alter the thermodynamic properties.

Thermally Driven Electronic Topological Transition in FeTi

NASA Astrophysics Data System (ADS)

Yang, F. C.; Muñoz, J. A.; Hellman, O.; Mauger, L.; Lucas, M. S.; Tracy, S. J.; Stone, M. B.; Abernathy, D. L.; Xiao, Yuming; Fultz, B.

2016-08-01

Ab initio molecular dynamics, supported by inelastic neutron scattering and nuclear resonant inelastic x-ray scattering, showed an anomalous thermal softening of the M5- phonon mode in B 2 -ordered FeTi that could not be explained by phonon-phonon interactions or electron-phonon interactions calculated at low temperatures. A computational investigation showed that the Fermi surface undergoes a novel thermally driven electronic topological transition, in which new features of the Fermi surface arise at elevated temperatures. The thermally induced electronic topological transition causes an increased electronic screening for the atom displacements in the M5- phonon mode and an adiabatic electron-phonon interaction with an unusual temperature dependence.

Concentration-Driven Assembly and Sol–Gel Transition of π-Conjugated Oligopeptides

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

Zhou, Yuecheng; Li, Bo; Li, Songsong

Advances in supramolecular assembly have enabled the design and synthesis of functional materials with well-defined structures across multiple length scales. Biopolymer-synthetic hybrid materials can assemble into supramolecular structures with a broad range of structural and functional diversity through precisely controlled noncovalent interactions between subunits. Despite recent progress, there is a need to understand the mechanisms underlying the assembly of biohybrid/synthetic molecular building blocks, which ultimately control the emergent properties of hierarchical assemblies. Here in this work, we study the concentration-driven self-assembly and gelation of π-conjugated synthetic oligopeptides containing different π-conjugated cores (quaterthiophene and perylene diimide) using a combination of particlemore » tracking microrheology, confocal fluorescence microscopy, optical spectroscopy, and electron microscopy. Our results show that π-conjugated oligopeptides self-assemble into β-sheet-rich fiber-like structures at neutral pH, even in the absence of electrostatic screening of charged residues. A critical fiber formation concentration c fiber and a critical gel concentration c gel are determined for fiber-forming π-conjugated oligopeptides, and the linear viscoelastic moduli (storage modulus G' and loss modulus G") are determined across a wide range of peptide concentrations. These results suggest that the underlying chemical structure of the synthetic π-conjugated cores greatly influences the self-assembly process, such that oligopeptides appended to π-conjugated cores with greater torsional flexibility tend to form more robust fibers upon increasing peptide concentration compared to oligopeptides with sterically constrained cores. Overall, our work focuses on the molecular assembly of π-conjugated oligopeptides driven by concentration, which is controlled by a combination of enthalpic and entropic interactions between oligopeptide subunits.« less

Concentration-Driven Assembly and Sol–Gel Transition of π-Conjugated Oligopeptides

DOE PAGES

Zhou, Yuecheng; Li, Bo; Li, Songsong; ...

2017-08-17

Advances in supramolecular assembly have enabled the design and synthesis of functional materials with well-defined structures across multiple length scales. Biopolymer-synthetic hybrid materials can assemble into supramolecular structures with a broad range of structural and functional diversity through precisely controlled noncovalent interactions between subunits. Despite recent progress, there is a need to understand the mechanisms underlying the assembly of biohybrid/synthetic molecular building blocks, which ultimately control the emergent properties of hierarchical assemblies. Here in this work, we study the concentration-driven self-assembly and gelation of π-conjugated synthetic oligopeptides containing different π-conjugated cores (quaterthiophene and perylene diimide) using a combination of particlemore » tracking microrheology, confocal fluorescence microscopy, optical spectroscopy, and electron microscopy. Our results show that π-conjugated oligopeptides self-assemble into β-sheet-rich fiber-like structures at neutral pH, even in the absence of electrostatic screening of charged residues. A critical fiber formation concentration c fiber and a critical gel concentration c gel are determined for fiber-forming π-conjugated oligopeptides, and the linear viscoelastic moduli (storage modulus G' and loss modulus G") are determined across a wide range of peptide concentrations. These results suggest that the underlying chemical structure of the synthetic π-conjugated cores greatly influences the self-assembly process, such that oligopeptides appended to π-conjugated cores with greater torsional flexibility tend to form more robust fibers upon increasing peptide concentration compared to oligopeptides with sterically constrained cores. Overall, our work focuses on the molecular assembly of π-conjugated oligopeptides driven by concentration, which is controlled by a combination of enthalpic and entropic interactions between oligopeptide subunits.« less

Observation of a New High-Pressure Solid Phase in Dynamically Compressed Aluminum

NASA Astrophysics Data System (ADS)

Polsin, D. N.

2017-10-01

Aluminum is ideal for testing theoretical first-principles calculations because of the relative simplicity of its atomic structure. Density functional theory (DFT) calculations predict that Al transforms from an ambient-pressure, face-centered-cubic (fcc) crystal to the hexagonal close-packed (hcp) and body-centered-cubic (bcc) structures as it is compressed. Laser-driven experiments performed at the University of Rochester's Laboratory for Laser Energetics and the National Ignition Facility (NIF) ramp compressed Al samples to pressures up to 540 GPa without melting. Nanosecond in-situ x-ray diffraction was used to directly measure the crystal structure at pressures where the solid-solid phase transformations of Al are predicted to occur. Laser velocimetry provided the pressure in the Al. Our results show clear evidence of the fcc-hcp and hpc-bcc transformations at 216 +/- 9 GPa and 321 +/- 12 GPa, respectively. This is the first experimental in-situ observation of the bcc phase in compressed Al and a confirmation of the fcc-hcp transition previously observed under static compression at 217 GPa. The observations indicate these solid-solid phase transitions occur on the order of tens of nanoseconds time scales. In the fcc-hcp transition we find the original texture of the sample is preserved; however, the hcp-bcc transition diminishes that texture producing a structure that is more polycrystalline. The importance of this dynamic is discussed. The NIF results are the first demonstration of x-ray diffraction measurements at two different pressures in a single laser shot. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

Lead(II) coordination polymers based on rigid-flexible 3,5-bis-oxyacetate-benzoic acid: Structural transition driven by temperature control

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

Chen, Yong-Qiang, E-mail: chenjzxy@126.com; Tian, Yuan

2017-03-15

Three Pb(II) complexes ([Pb{sub 3}(BOABA){sub 2}(H{sub 2}O)]·H{sub 2}O){sub n} (1), ([Pb{sub 4}(BOABA){sub 2}(µ{sub 4}-O)(H{sub 2}O){sub 2}]·H{sub 2}O){sub n} (2), and [Pb{sub 3}(BOABA){sub 2}(H{sub 2}O)]{sub n} (3) (H{sub 3}BOABA=3,5-bis-oxyacetate-benzoic acid) were obtained under the same reaction systems with different temperatures. Complexes 1 and 2 are two dimensional (2D) networks based on Pb-BOABA chains and Pb{sub 4}(µ{sub 4}-O)(COO){sub 6} SBUs, respectively. Complex 3 presents an interesting three dimensional (3D) framework, was obtained by increasing the reaction temperature. Structural transition of the crystallization products is largely dependent on the reaction temperature. Moreover, the fluorescence properties of complexes 1–3 have been investigated. - Graphicalmore » abstract: Three Pb(II) coordination polymers were obtained under the same reaction systems with different temperatures. Both of complexes 1 and 2 are 2D network. 3 presents a 3D framework based on Pb–O–C rods SBUs. The 2D to 3D structures transition between three complexes was achieved successfully by temperature control. - Highlights: • Three Pb(II) complexes were obtained under the same reaction systems with different temperatures. • Structural transition of the crystallization products is largely dependent on the reaction temperature. • The luminescence properties studies reveal that three complexes exhibit yellow fluorescence emission behavior, which might be good candidates for obtaining photoluminescent materials.« less

Anisotropy-driven transition from the Moore-Read state to quantum Hall stripes

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Sodemann, Inti; Sheng, D. N.; Fu, Liang

2017-05-01

We investigate the nature of the quantum Hall liquid in a half-filled second Landau level (n =1 ) as a function of band mass anisotropy using numerical exact diagonalization and density matrix renormalization group methods. We find increasing the mass anisotropy induces a quantum phase transition from the Moore-Read state to a charge density wave state. By analyzing the energy spectrum, guiding center structure factors, and by adding weak pinning potentials, we show that this charge density wave is a unidirectional quantum Hall stripe, which has a periodicity of a few magnetic lengths and survives in the thermodynamic limit. We find smooth profiles for the guiding center occupation function that reveal the strong coupling nature of the array of chiral Luttinger liquids residing at the stripe edges.

Observations of a mode transition in a hydrogen hollow cathode discharge using phase resolved optical emission spectroscopy

NASA Astrophysics Data System (ADS)

Dixon, Sam; Charles, Christine; Dedrick, James; Gans, Timo; O'Connell, Deborah; Boswell, Rod

2014-07-01

Two distinct operational modes are observed in a radio frequency (rf) low pressure hydrogen hollow cathode discharge. The mode transition is characterised by a change in total light emission and differing expansion structures. An intensified CCD camera is used to make phase resolved images of Balmer α emission from the discharge. The low emission mode is consistent with a typical γ discharge, and appears to be driven by secondary electrons ejected from the cathode surface. The bright mode displays characteristics common to an inductive discharge, including increased optical emission, power factor, and temperature of the H2 gas. The bright mode precipitates the formation of a stationary shock in the expansion, observed as a dark region adjacent to the source-chamber interface.

Communication: transition state theory for dissipative systems without a dividing surface.

PubMed

Revuelta, F; Bartsch, Thomas; Benito, R M; Borondo, F

2012-03-07

Transition state theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectories. This assumption is often badly violated, especially when the reactive system is coupled to an environment. The calculations made in this way then overestimate the reaction rate and the results depend critically on the choice of the dividing surface. In this Communication, we study the phase space of a stochastically driven system close to an energetic barrier in order to identify the geometric structure unambiguously determining the reactive trajectories, which is then incorporated in a simple rate formula for reactions in condensed phase that is both independent of the dividing surface and exact. © 2012 American Institute of Physics

Evidence of an Improper Displacive Phase Transition in Cd2 Re2 O7 via Time-Resolved Coherent Phonon Spectroscopy

NASA Astrophysics Data System (ADS)

Harter, J. W.; Kennes, D. M.; Chu, H.; de la Torre, A.; Zhao, Z. Y.; Yan, J.-Q.; Mandrus, D. G.; Millis, A. J.; Hsieh, D.

2018-01-01

We have used a combination of ultrafast coherent phonon spectroscopy, ultrafast thermometry, and time-dependent Landau theory to study the inversion symmetry breaking phase transition at Tc=200 K in the strongly spin-orbit coupled correlated metal Cd2 Re2 O7 . We establish that the structural distortion at Tc is a secondary effect through the absence of any softening of its associated phonon mode, which supports a purely electronically driven mechanism. However, the phonon lifetime exhibits an anomalously strong temperature dependence that decreases linearly to zero near Tc. We show that this behavior naturally explains the spurious appearance of phonon softening in previous Raman spectroscopy experiments and should be a prevalent feature of correlated electron systems with linearly coupled order parameters.

Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory

NASA Astrophysics Data System (ADS)

Zemen, J.; Mendive-Tapia, E.; Gercsi, Z.; Banerjee, R.; Staunton, J. B.; Sandeman, K. G.

2017-05-01

We model changes of magnetic ordering in Mn-based antiperovskite nitrides driven by biaxial lattice strain at zero and at finite temperature. We employ a noncollinear spin-polarized density functional theory to compare the response of the geometrically frustrated exchange interactions to a tetragonal symmetry breaking (the so called piezomagnetic effect) across a range of Mn3AN (A = Rh, Pd, Ag, Co, Ni, Zn, Ga, In, Sn) at zero temperature. Building on the robustness of the effect we focus on Mn3GaN and extend our study to finite temperature using the disordered local moment (DLM) first-principles electronic structure theory to model the interplay between the ordering of Mn magnetic moments and itinerant electron states. We discover a rich temperature-strain magnetic phase diagram with two previously unreported phases stabilized by strains larger than 0.75% and with transition temperatures strongly dependent on strain. We propose an elastocaloric cooling cycle crossing two of the available phase transitions to achieve simultaneously a large isothermal entropy change (due to the first-order transition) and a large adiabatic temperature change (due to the second-order transition).

Melting of Simple Solids and the Elementary Excitations of the Communal Entropy

NASA Astrophysics Data System (ADS)

Bongiorno, Angelo

2010-03-01

The melting phase transition of simple solids is addressed through the use of atomistic computer simulations. Three transition metals (Ni, Au, and Pt) and a semiconductor (Si) are considered in this study. Iso-enthalpic molecular dynamics simulations are used to compute caloric curves across the solid-to-liquid phase transition of a periodic crystalline system, to construct the free energy function of the solid and liquid phases, and thus to derive the thermodynamical limit of the melting point, latent heat and entropy of fusion of the material. The computational strategy used in this study yields accurate estimates of melting parameters, it consents to determine the superheating and supercooling temperature limits, and it gives access to the atomistic mechanisms mediating the melting process. In particular, it is found that the melting phase transition in simple solids is driven by exchange steps involving a few atoms and preserving the crystalline structure. These self-diffusion phenomena correspond to the elementary excitations of the communal entropy and, as their rate depends on the local material cohesivity, they mediate both the homogeneous and non-homogeneous melting process in simple solids.

Stability of rhombohedral phases in vanadium at high-pressure and high-temperature: first-principles investigations

NASA Astrophysics Data System (ADS)

Wang, Yi X.; Wu, Q.; Chen, Xiang R.; Geng, Hua Y.

2016-09-01

The pressure-induced transition of vanadium from BCC to rhombohedral structures is unique and intriguing among transition metals. In this work, the stability of these phases is revisited by using density functional theory. At finite temperatures, a novel transition of rhombohedral phases back to BCC phase induced by thermal electrons is discovered. This reentrant transition is found not driven by phonons, instead it is the electronic entropy that stabilizes the latter phase, which is totally out of expectation. Parallel to this transition, we find a peculiar and strong increase of the shear modulus C44 with increasing temperature. It is counter-intuitive in the sense that it suggests an unusual harding mechanism of vanadium by temperature. With these stability analyses, the high-pressure and finite-temperature phase diagram of vanadium is proposed. Furthermore, the dependence of the stability of RH phases on the Fermi energy and chemical environment is investigated. The results demonstrate that the position of the Fermi level has a significant impact on the phase stability, and follows the band-filling argument. Besides the Fermi surface nesting, we find that the localization/delocalization of the d orbitals also contributes to the instability of rhombohedral distortions in vanadium.

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

Temperature-driven Phase Transformation in Y3Co: Neutron Scattering and DFT Studies

NASA Astrophysics Data System (ADS)

Podlesnyak, A.; Ehlers, G.; Cao, H.; Matsuda, M.; Frontzek, M.; Zaharko, O.; Kazantsev, V. A.; Gubkin, A. F.; Baranov, N. V.

2013-03-01

The effects of a crystal structure deformation due to subtle atomic displacements have attracted much attention because they can result in colossal changes of the electronic and magnetic properties of solids. The R3Co binary intermetallic systems exhibit a number of complicated phenomena, including field-induced magnetic phase transitions (R=Er, Ho, Tb), giant magnetoresistance (R=Dy), a substantial magnetocaloric effect (R=Gd) and superconductivity (R=La). Contrary to previous studies that defined the ground state crystal structure of the entire R3Co series as orthorhombic Pnma, we find that Y3Co undergoes a structural phase transition upon cooling around Tc 160K. Density functional theory calculations reveal a dynamical instability of the Pnma structure of Y3Co. Employing inelastic neutron scattering measurements we find a strong damping of the (00 ξ) acoustic phonon mode below the critical temperature Tc. We suggest that some other members of the R3Co series (or even all of them) have ground state crystal symmetry lower than reported Pnma. This raises a question about the true magnetic structures and hence the influence of magnetic properties of the entire R3Co series. The research at ORNL was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy.

Anisotropic magnetic structures of the Mn R MnSbO6 high-pressure doubly ordered perovskites (R =La , Pr, and Nd)

NASA Astrophysics Data System (ADS)

Solana-Madruga, Elena; Arévalo-López, Ángel M.; Dos santos-García, Antonio J.; Ritter, Clemens; Cascales, Concepción; Sáez-Puche, Regino; Attfield, J. Paul

2018-04-01

A new type of doubly ordered perovskite (also reported as double double perovskite, DDPv) structure combining columnar and rock-salt orders of the cations at the A and B sites, respectively, was recently found at high pressure for Mn R MnSb O6 (R =La -Sm ). Here we report further magnetic structures of these compounds. M n2 + spins align into antiparallel ferromagnetic sublattices along the x axis for MnLaMnSb O6 , while the magnetic anisotropy of P r3 + magnetic moments induces their preferential order along the z direction for MnPrMnSb O6 . The magnetic structure of MnNdMnSb O6 was reported to show a spin-reorientation transition of M n2 + spins from the z axis towards the x axis driven by the ordering of N d3 + magnetic moments. The crystal-field parameters for P r3 + and N d3 + at the 4 e C2 site of their DDPv structure have been semiempirically estimated and used to derive their energy levels and associated wave functions. The results demonstrate that the spin-reorientation transition in MnNdMnSb O6 arises as a consequence of the crystal-field-induced magnetic anisotropy of N d3 + .

Distributions of experimental protein structures on coarse-grained free energy landscapes

PubMed Central

Liu, Jie; Jernigan, Robert L.

2015-01-01

Predicting conformational changes of proteins is needed in order to fully comprehend functional mechanisms. With the large number of available structures in sets of related proteins, it is now possible to directly visualize the clusters of conformations and their conformational transitions through the use of principal component analysis. The most striking observation about the distributions of the structures along the principal components is their highly non-uniform distributions. In this work, we use principal component analysis of experimental structures of 50 diverse proteins to extract the most important directions of their motions, sample structures along these directions, and estimate their free energy landscapes by combining knowledge-based potentials and entropy computed from elastic network models. When these resulting motions are visualized upon their coarse-grained free energy landscapes, the basis for conformational pathways becomes readily apparent. Using three well-studied proteins, T4 lysozyme, serum albumin, and sarco-endoplasmic reticular Ca2+ adenosine triphosphatase (SERCA), as examples, we show that such free energy landscapes of conformational changes provide meaningful insights into the functional dynamics and suggest transition pathways between different conformational states. As a further example, we also show that Monte Carlo simulations on the coarse-grained landscape of HIV-1 protease can directly yield pathways for force-driven conformational changes. PMID:26723638

An optimal baseline selection methodology for data-driven damage detection and temperature compensation in acousto-ultrasonics

NASA Astrophysics Data System (ADS)

Torres-Arredondo, M.-A.; Sierra-Pérez, Julián; Cabanes, Guénaël

2016-05-01

The process of measuring and analysing the data from a distributed sensor network all over a structural system in order to quantify its condition is known as structural health monitoring (SHM). For the design of a trustworthy health monitoring system, a vast amount of information regarding the inherent physical characteristics of the sources and their propagation and interaction across the structure is crucial. Moreover, any SHM system which is expected to transition to field operation must take into account the influence of environmental and operational changes which cause modifications in the stiffness and damping of the structure and consequently modify its dynamic behaviour. On that account, special attention is paid in this paper to the development of an efficient SHM methodology where robust signal processing and pattern recognition techniques are integrated for the correct interpretation of complex ultrasonic waves within the context of damage detection and identification. The methodology is based on an acousto-ultrasonics technique where the discrete wavelet transform is evaluated for feature extraction and selection, linear principal component analysis for data-driven modelling and self-organising maps for a two-level clustering under the principle of local density. At the end, the methodology is experimentally demonstrated and results show that all the damages were detectable and identifiable.

High-pressure orthorhombic ferromagnesite as a potential deep-mantle carbon carrier

DOE PAGES

Liu, Jin; Lin, Jung -Fu; Prakapenka, Vitali B.

2015-01-06

In this study, knowledge of the physical and chemical properties of candidate deep-carbon carriers such as ferromagnesite [(Mg,Fe)CO 3] at high pressure and temperature of the deep mantle is necessary for our understanding of deep-carbon storage as well as the global carbon cycle of the planet. Previous studies have reported very different scenarios for the (Mg,Fe)CO 3 system at deep-mantle conditions including the chemical dissociation to (Mg,Fe)O+CO 2, the occurrence of the tetrahedrally-coordinated carbonates based on CO 4 structural units, and various high-pressure phase transitions. Here we have studied the phase stability and compressional behavior of (Mg,Fe)CO 3 carbonates upmore » to relevant lower-mantle conditions of approximately 120 GPa and 2400 K. Our experimental results show that the rhombohedral siderite (Phase I) transforms to an orthorhombic phase (Phase II with Pmm2 space group) at approximately 50 GPa and 1400 K. The structural transition is likely driven by the spin transition of iron accompanied by a volume collapse in the Fe-rich (Mg,Fe)CO 3 phases; the spin transition stabilizes the high-pressure phase II at much lower pressure conditions than its Mg-rich counterpart. It is conceivable that the low-spin ferromagnesite phase II becomes a major deep-carbon carrier at the deeper parts of the lower mantle below 1900 km in depth.« less

Transitioning from a Theological College to a Christian University in East African Context: A Multi-Case Study

ERIC Educational Resources Information Center

Mulatu, Semeon

2012-01-01

This dissertation analyzed and described transitions from a theological or Bible college to a Christian liberal arts college or university in East African context. The research was specially driven by the desire to find out the reasons for such transitions, the challenges of the transition process and how such transitions affect the mission of the…

Regulation of photochemical energy transfer accompanied by structural changes in thylakoid membranes of heat-stressed wheat.

PubMed

Marutani, Yoko; Yamauchi, Yasuo; Miyoshi, Akihito; Inoue, Kanako; Ikeda, Ken-ichi; Mizutani, Masaharu; Sugimoto, Yukihiro

2014-12-11

Photosystems of higher plants alleviate heat-induced damage in the presence of light under moderate stressed conditions; however, in the absence of light (i.e., in the dark), the same plants are damaged more easily. (Yamauchi and Kimura, 2011) We demonstrate that regulating photochemical energy transfer in heat-treated wheat at 40 °C with light contributed to heat tolerance of the photosystem. Chlorophyll fluorescence analysis using heat-stressed wheat seedlings in light showed increased non-photochemical quenching (NPQ) of chlorophyll fluorescence, which was due to thermal dissipation that was increased by state 1 to state 2 transition. Transmission electron microscopy revealed structural changes in thylakoid membranes, including unstacking of grana regions under heat stress in light. It was accompanied by the phosphorylation of thylakoid proteins such as D1 and D2 proteins and the light harvesting complex II proteins Lhcb1 and Lhcb2. These results suggest that heat stress at 40 °C in light induces state 1 to state 2 transition for the preferential excitation of photosystem I (PSI) by phosphorylating thylakoid proteins more strongly. Structural changes of thylakoid membrane also assist the remodeling of photosystems and regulation of energy distribution by transition toward state 2 probably contributes to plastoquione oxidation; thus, light-driven electrons flowing through PSI play a protective role against PSII damage under heat stress.

Magnus-induced dynamics of driven skyrmions on a quasi-one-dimensional periodic substrate

DOE PAGES

Reichhardt, Charles; Reichhardt, Cynthia Jane

2016-09-13

Here we numerically examine driven skyrmions interacting with a periodic quasi-one-dimensional substrate where the driving force is applied either parallel or perpendicular to the substrate periodicity direction. For perpendicular driving, the particles in a purely overdamped system simply slide along the substrate minima; however, for skyrmions where the Magnus force is relevant, we find that a rich variety of dynamics can arise. In the single skyrmion limit, the skyrmion motion is locked along the driving or longitudinal direction for low drives, while at higher drives a transition occurs to a state in which the skyrmion moves both transverse and longitudinalmore » to the driving direction. Within the longitudinally locked phase we find a pronounced speedup effect that occurs when the Magnus force aligns with the external driving force, while at the transition to transverse and longitudinal motion, the skyrmion velocity drops, producing negative differential conductivity. For collectively interacting skyrmion assemblies, the speedup effect is still present and we observe a number of distinct dynamical phases, including a sliding smectic phase, a disordered or moving liquid phase, a moving hexatic phase, and a moving crystal phase. The transitions between the dynamic phases produce distinct features in the structure of the skyrmion lattice and in the velocity-force curves. Lastly, we map these different phases as a function of the ratio of the Magnus term to the dissipative term, the substrate strength, the commensurability ratio, and the magnitude of the driving force.« less

Magnus-induced dynamics of driven skyrmions on a quasi-one-dimensional periodic substrate

NASA Astrophysics Data System (ADS)

Reichhardt, C.; Reichhardt, C. J. Olson

2016-09-01

We numerically examine driven skyrmions interacting with a periodic quasi-one-dimensional substrate where the driving force is applied either parallel or perpendicular to the substrate periodicity direction. For perpendicular driving, the particles in a purely overdamped system simply slide along the substrate minima; however, for skyrmions where the Magnus force is relevant, we find that a rich variety of dynamics can arise. In the single skyrmion limit, the skyrmion motion is locked along the driving or longitudinal direction for low drives, while at higher drives a transition occurs to a state in which the skyrmion moves both transverse and longitudinal to the driving direction. Within the longitudinally locked phase we find a pronounced speedup effect that occurs when the Magnus force aligns with the external driving force, while at the transition to transverse and longitudinal motion, the skyrmion velocity drops, producing negative differential conductivity. For collectively interacting skyrmion assemblies, the speedup effect is still present and we observe a number of distinct dynamical phases, including a sliding smectic phase, a disordered or moving liquid phase, a moving hexatic phase, and a moving crystal phase. The transitions between the dynamic phases produce distinct features in the structure of the skyrmion lattice and in the velocity-force curves. We map these different phases as a function of the ratio of the Magnus term to the dissipative term, the substrate strength, the commensurability ratio, and the magnitude of the driving force.

Motility-Driven Glass and Jamming Transitions in Biological Tissues

NASA Astrophysics Data System (ADS)

Bi, Dapeng; Yang, Xingbo; Marchetti, M. Cristina; Manning, M. Lisa

2016-04-01

Cell motion inside dense tissues governs many biological processes, including embryonic development and cancer metastasis, and recent experiments suggest that these tissues exhibit collective glassy behavior. To make quantitative predictions about glass transitions in tissues, we study a self-propelled Voronoi model that simultaneously captures polarized cell motility and multibody cell-cell interactions in a confluent tissue, where there are no gaps between cells. We demonstrate that the model exhibits a jamming transition from a solidlike state to a fluidlike state that is controlled by three parameters: the single-cell motile speed, the persistence time of single-cell tracks, and a target shape index that characterizes the competition between cell-cell adhesion and cortical tension. In contrast to traditional particulate glasses, we are able to identify an experimentally accessible structural order parameter that specifies the entire jamming surface as a function of model parameters. We demonstrate that a continuum soft glassy rheology model precisely captures this transition in the limit of small persistence times and explain how it fails in the limit of large persistence times. These results provide a framework for understanding the collective solid-to-liquid transitions that have been observed in embryonic development and cancer progression, which may be associated with epithelial-to-mesenchymal transition in these tissues.

Evolution of weighted complex bus transit networks with flow

NASA Astrophysics Data System (ADS)

Huang, Ailing; Xiong, Jie; Shen, Jinsheng; Guan, Wei

2016-02-01

Study on the intrinsic properties and evolutional mechanism of urban public transit networks (PTNs) has great significance for transit planning and control, particularly considering passengers’ dynamic behaviors. This paper presents an empirical analysis for exploring the complex properties of Beijing’s weighted bus transit network (BTN) based on passenger flow in L-space, and proposes a bi-level evolution model to simulate the development of transit routes from the view of complex network. The model is an iterative process that is driven by passengers’ travel demands and dual-controlled interest mechanism, which is composed of passengers’ spatio-temporal requirements and cost constraint of transit agencies. Also, the flow’s dynamic behaviors, including the evolutions of travel demand, sectional flow attracted by a new link and flow perturbation triggered in nearby routes, are taken into consideration in the evolutional process. We present the numerical experiment to validate the model, where the main parameters are estimated by using distribution functions that are deduced from real-world data. The results obtained have proven that our model can generate a BTN with complex properties, such as the scale-free behavior or small-world phenomenon, which shows an agreement with our empirical results. Our study’s results can be exploited to optimize the real BTN’s structure and improve the network’s robustness.

Spin reorientation and Ce-Mn coupling in antiferromagnetic oxypnictide CeMnAsO

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

Zhang, Qiang; Tian, Wei; Peterson, Spencer G.

2015-02-18

Structure and magnetic properties of high-quality polycrystlline CeMnAsO, a parent compound of the “1111”-type oxypnictides, have been investigated using neutron powder diffraction and magnetization measurements. We find that CeMnAsO undergoes a C-type antiferromagnetic order with Mn 2+(S = 5/2) moments pointing along the c axis below a relatively high Néel temperature of T N = 347(1) K. Below T SR = 35 K, two simultaneous transitions occur where the Mn moments reorient from the c axis to the ab plane preserving the C-type magnetic order, and Ce moments undergo long-range AFM ordering with antiparallel moments pointing in the ab plane.more » Another transition to a noncollinear magnetic structure occurs below 7 K. The ordered moments of Mn and Ce at 2 K are 3.32(4) μ B and 0.81(4)μ B, respectively. We find that CeMnAsO primarily falls into the category of a local-moment antiferromagnetic insulator in which the nearest-neighbor interaction (J 1) is dominant with J 2 < J 1/2 in the context of J 1 – J 2 – J c model. The spin reorientation transition driven by the coupling between Ce and the transition metal seems to be common to Mn, Fe, and Cr ions, but not to Co and Ni ions in the isostructural oxypnictides. As a result, a schematic illustration of magnetic structures in Mn and Ce sublattices in CeMnAsO is presented.« less

Nanosecond formation of diamond and lonsdaleite by shock compression of graphite.

PubMed

Kraus, D; Ravasio, A; Gauthier, M; Gericke, D O; Vorberger, J; Frydrych, S; Helfrich, J; Fletcher, L B; Schaumann, G; Nagler, B; Barbrel, B; Bachmann, B; Gamboa, E J; Göde, S; Granados, E; Gregori, G; Lee, H J; Neumayer, P; Schumaker, W; Döppner, T; Falcone, R W; Glenzer, S H; Roth, M

2016-03-14

The shock-induced transition from graphite to diamond has been of great scientific and technological interest since the discovery of microscopic diamonds in remnants of explosively driven graphite. Furthermore, shock synthesis of diamond and lonsdaleite, a speculative hexagonal carbon polymorph with unique hardness, is expected to happen during violent meteor impacts. Here, we show unprecedented in situ X-ray diffraction measurements of diamond formation on nanosecond timescales by shock compression of pyrolytic as well as polycrystalline graphite to pressures from 19 GPa up to 228 GPa. While we observe the transition to diamond starting at 50 GPa for both pyrolytic and polycrystalline graphite, we also record the direct formation of lonsdaleite above 170 GPa for pyrolytic samples only. Our experiment provides new insights into the processes of the shock-induced transition from graphite to diamond and uniquely resolves the dynamics that explain the main natural occurrence of the lonsdaleite crystal structure being close to meteor impact sites.

Glass transition of soft colloids

NASA Astrophysics Data System (ADS)

Philippe, Adrian-Marie; Truzzolillo, Domenico; Galvan-Myoshi, Julian; Dieudonné-George, Philippe; Trappe, Véronique; Berthier, Ludovic; Cipelletti, Luca

2018-04-01

We explore the glassy dynamics of soft colloids using microgels and charged particles interacting by steric and screened Coulomb interactions, respectively. In the supercooled regime, the structural relaxation time τα of both systems grows steeply with volume fraction, reminiscent of the behavior of colloidal hard spheres. Computer simulations confirm that the growth of τα on approaching the glass transition is independent of particle softness. By contrast, softness becomes relevant at very large packing fractions when the system falls out of equilibrium. In this nonequilibrium regime, τα depends surprisingly weakly on packing fraction, and time correlation functions exhibit a compressed exponential decay consistent with stress-driven relaxation. The transition to this novel regime coincides with the onset of an anomalous decrease in local order with increasing density typical of ultrasoft systems. We propose that these peculiar dynamics results from the combination of the nonequilibrium aging dynamics expected in the glassy state and the tendency of colloids interacting through soft potentials to refluidize at high packing fractions.

Nanosecond formation of diamond and lonsdaleite by shock compression of graphite

DOE PAGES

Kraus, D.; Ravasio, A.; Gauthier, M.; ...

2016-03-14

The shock-induced transition from graphite to diamond has been of great scientific and technological interest since the discovery of microscopic diamonds in remnants of explosively driven graphite. Furthermore, shock synthesis of diamond and lonsdaleite, a speculative hexagonal carbon polymorph with unique hardness, is expected to happen during violent meteor impacts. Here, we show unprecedented in situ X-ray diffraction measurements of diamond formation on nanosecond timescales by shock compression of pyrolytic as well as polycrystalline graphite to pressures from 19 GPa up to 228 GPa. While we observe the transition to diamond starting at 50 GPa for both pyrolytic and polycrystallinemore » graphite, we also record the direct formation of lonsdaleite above 170 GPa for pyrolytic samples only. In conclusion, our experiment provides new insights into the processes of the shock-induced transition from graphite to diamond and uniquely resolves the dynamics that explain the main natural occurrence of the lonsdaleite crystal structure being close to meteor impact sites.« less

Mott-to-Goodenough insulator-insulator transition in LiVO2

NASA Astrophysics Data System (ADS)

Subedi, Alaska

2017-06-01

I critically examine Goodenough's explanation for the experimentally observed phase transition in LiVO2 using microscopic calculations based on density functional and dynamical mean field theories. The high-temperature rhombohedral phase exhibits both magnetic and dynamical instabilities. Allowing a magnetic solution for the rhombohedral structure does not open an insulating gap, and an explicit treatment of the on-site Coulomb U interaction is needed to stabilize an insulating rhombohedral phase. The non-spin-polarized phonon dispersions of the rhombohedral phase show two unstable phonon modes at the wave vector (1/3 ,-1/3 ,0 ) that corresponds to the experimentally observed trimer forming instability. A full relaxation of the supercell corresponding to this instability yields a nonmagnetic state containing V3 trimers. These results are consistent with Goodenough's suggestion that the high-temperature phase is in the localized-electron regime and the transition to the low-temperature phase in the itinerant-electron regime is driven by V-V covalency.

Future scenarios for energy consumption and carbon emissions due to demographic transitions in Chinese households

NASA Astrophysics Data System (ADS)

Yu, Biying; Wei, Yi-Ming; Kei, Gomi; Matsuoka, Yuzuru

2018-02-01

Population dynamics has been acknowledged as a key concern for projecting future emissions, partly because of the huge uncertainties related to human behaviour. However, the heterogeneous shifts of human behaviour in the process of demographic transition are not well explored when scrutinizing the impacts of population dynamics on carbon emissions. Here, we expand the existing population-economy-environment analytical structure to address the above limitations by representing the trend of demographic transitions to small-family and ageing society. We specifically accommodate for inter- and intra-life-stage variations in time allocation and consumption in the population rather than assuming a representative household, and take a less developed province, Sichuan, in China as the empirical context. Our results show that the demographic shift to small and ageing households will boost energy consumption and carbon emissions, driven by the joint variations in time-use and consumption patterns. Furthermore, biased pictures of changing emissions will emerge if the time effect is disregarded.

Molecular Motor-Induced Instabilities and Cross Linkers Determine Biopolymer Organization

PubMed Central

Smith, D.; Ziebert, F.; Humphrey, D.; Duggan, C.; Steinbeck, M.; Zimmermann, W.; Käs, J.

2007-01-01

All eukaryotic cells rely on the active self-organization of protein filaments to form a responsive intracellular cytoskeleton. The necessity of motility and reaction to stimuli additionally requires pathways that quickly and reversibly change cytoskeletal organization. While thermally driven order-disorder transitions are, from the viewpoint of physics, the most obvious method for controlling states of organization, the timescales necessary for effective cellular dynamics would require temperatures exceeding the physiologically viable temperature range. We report a mechanism whereby the molecular motor myosin II can cause near-instantaneous order-disorder transitions in reconstituted cytoskeletal actin solutions. When motor-induced filament sliding diminishes, the actin network structure rapidly and reversibly self-organizes into various assemblies. Addition of stable cross linkers was found to alter the architectures of ordered assemblies. These isothermal transitions between dynamic disorder and self-assembled ordered states illustrate that the interplay between passive crosslinking and molecular motor activity plays a substantial role in dynamic cellular organization. PMID:17604319

Nanosecond formation of diamond and lonsdaleite by shock compression of graphite

PubMed Central

Kraus, D.; Ravasio, A.; Gauthier, M.; Gericke, D. O.; Vorberger, J.; Frydrych, S.; Helfrich, J.; Fletcher, L. B.; Schaumann, G.; Nagler, B.; Barbrel, B.; Bachmann, B.; Gamboa, E. J.; Göde, S.; Granados, E.; Gregori, G.; Lee, H. J.; Neumayer, P.; Schumaker, W.; Döppner, T.; Falcone, R. W.; Glenzer, S. H.; Roth, M.

2016-01-01

The shock-induced transition from graphite to diamond has been of great scientific and technological interest since the discovery of microscopic diamonds in remnants of explosively driven graphite. Furthermore, shock synthesis of diamond and lonsdaleite, a speculative hexagonal carbon polymorph with unique hardness, is expected to happen during violent meteor impacts. Here, we show unprecedented in situ X-ray diffraction measurements of diamond formation on nanosecond timescales by shock compression of pyrolytic as well as polycrystalline graphite to pressures from 19 GPa up to 228 GPa. While we observe the transition to diamond starting at 50 GPa for both pyrolytic and polycrystalline graphite, we also record the direct formation of lonsdaleite above 170 GPa for pyrolytic samples only. Our experiment provides new insights into the processes of the shock-induced transition from graphite to diamond and uniquely resolves the dynamics that explain the main natural occurrence of the lonsdaleite crystal structure being close to meteor impact sites. PMID:26972122

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

Bacteria use type IV pili to walk upright and detach from surfaces.

PubMed

Gibiansky, Maxsim L; Conrad, Jacinta C; Jin, Fan; Gordon, Vernita D; Motto, Dominick A; Mathewson, Margie A; Stopka, Wiktor G; Zelasko, Daria C; Shrout, Joshua D; Wong, Gerard C L

2010-10-08

Bacterial biofilms are structured multicellular communities involved in a broad range of infections. Knowing how free-swimming bacteria adapt their motility mechanisms near surfaces is crucial for understanding the transition between planktonic and biofilm phenotypes. By translating microscopy movies into searchable databases of bacterial behavior, we identified fundamental type IV pili-driven mechanisms for Pseudomonas aeruginosa surface motility involved in distinct foraging strategies. Bacteria stood upright and "walked" with trajectories optimized for two-dimensional surface exploration. Vertical orientation facilitated surface detachment and could influence biofilm morphology.

NETWORK STRUCTURE, MULTIPLEXITY, AND EVOLUTION AS INFLUENCES ON COMMUNITY-BASED PARTICIPATORY INTERVENTIONS.

PubMed

Wang, Rong; Tanjasiri, Sora Park; Palmer, Paula; Valente, Thomas W

2016-08-01

This study applies an ecological perspective to the context of community-based participatory research (CBPR). Specifically, it examines how endogenous and exogenous factors influence the dynamics of CBPR partnerships, including the tendency toward reciprocity and transitivity, the organizational type, the level of resource sufficiency, the level of organizational influence, and the perceived CBPR effect on organizations. The results demonstrate that network structure is related to the selection and retention of interorganizational networks over time, and organizations of the same type are more likely to form partnerships with each other. It shows that the dynamics of the CBPR initiative presented in this article were driven by the structure of the interorganizational networks rather than their individual organizational attributes. Implications for sustaining CBPR partnerships are drawn from the findings.

NETWORK STRUCTURE, MULTIPLEXITY, AND EVOLUTION AS INFLUENCES ON COMMUNITY-BASED PARTICIPATORY INTERVENTIONS

PubMed Central

Wang, Rong; Tanjasiri, Sora Park; Palmer, Paula; Valente, Thomas W.

2017-01-01

This study applies an ecological perspective to the context of community-based participatory research (CBPR). Specifically, it examines how endogenous and exogenous factors influence the dynamics of CBPR partnerships, including the tendency toward reciprocity and transitivity, the organizational type, the level of resource sufficiency, the level of organizational influence, and the perceived CBPR effect on organizations. The results demonstrate that network structure is related to the selection and retention of interorganizational networks over time, and organizations of the same type are more likely to form partnerships with each other. It shows that the dynamics of the CBPR initiative presented in this article were driven by the structure of the interorganizational networks rather than their individual organizational attributes. Implications for sustaining CBPR partnerships are drawn from the findings. PMID:29430067

Ultrafast nonthermal heating of water initiated by an X-ray Free-Electron Laser.

PubMed

Beyerlein, Kenneth R; Jönsson, H Olof; Alonso-Mori, Roberto; Aquila, Andrew; Bajt, Saša; Barty, Anton; Bean, Richard; Koglin, Jason E; Messerschmidt, Marc; Ragazzon, Davide; Sokaras, Dimosthenis; Williams, Garth J; Hau-Riege, Stefan; Boutet, Sébastien; Chapman, Henry N; Tîmneanu, Nicuşor; Caleman, Carl

2018-05-29

The bright ultrafast pulses of X-ray Free-Electron Lasers allow investigation into the structure of matter under extreme conditions. We have used single pulses to ionize and probe water as it undergoes a phase transition from liquid to plasma. We report changes in the structure of liquid water on a femtosecond time scale when irradiated by single 6.86 keV X-ray pulses of more than 10 6 J/cm 2 These observations are supported by simulations based on molecular dynamics and plasma dynamics of a water system that is rapidly ionized and driven out of equilibrium. This exotic ionic and disordered state with the density of a liquid is suggested to be structurally different from a neutral thermally disordered state.

Spatial correlations in driven-dissipative photonic lattices

NASA Astrophysics Data System (ADS)

Biondi, Matteo; Lienhard, Saskia; Blatter, Gianni; Türeci, Hakan E.; Schmidt, Sebastian

2017-12-01

We study the nonequilibrium steady-state of interacting photons in cavity arrays as described by the driven-dissipative Bose–Hubbard and spin-1/2 XY model. For this purpose, we develop a self-consistent expansion in the inverse coordination number of the array (∼ 1/z) to solve the Lindblad master equation of these systems beyond the mean-field approximation. Our formalism is compared and benchmarked with exact numerical methods for small systems based on an exact diagonalization of the Liouvillian and a recently developed corner-space renormalization technique. We then apply this method to obtain insights beyond mean-field in two particular settings: (i) we show that the gas–liquid transition in the driven-dissipative Bose–Hubbard model is characterized by large density fluctuations and bunched photon statistics. (ii) We study the antibunching–bunching transition of the nearest-neighbor correlator in the driven-dissipative spin-1/2 XY model and provide a simple explanation of this phenomenon.

Catalysts Based on Earth-Abundant Metals for Visible Light-Driven Water Oxidation Reaction.

PubMed

Lin, Junqi; Han, Qing; Ding, Yong

2018-06-04

Exploration of water oxidation catalyst (WOC) with excellent performance is the key for the overall water splitting reaction, which is a feasible strategy to convert solar energy to chemical energy. Although some compounds composed of noble metals, mainly Ru and Ir, have been reported to catalyze water oxidation with high efficiency, catalysts based on low-cost and earth-abundant transition metals are essential for realizing economical and large-scale light-driven water splitting. Various WOCs containing earth-abundant metals (mainly Mn, Fe, Co, Ni, Cu) have been utilized for visible light-driven water oxidation in recent years. In this Personal Account, we summarize our recent developments in WOCs based on earth-abundant transition metals including polyoxometalates (POMs), metal oxides or bimetal oxides, and metal complexes containing multidentate ligand scaffolds for visible light-driven water oxidation reaction. © 2018 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Thermally Driven Electronic Topological Transition in FeTi

DOE PAGES

Yang, F. C.; Muñoz, J. A.; Hellman, O.; ...

2016-08-08

In this paper, ab initio molecular dynamics, supported by inelastic neutron scattering and nuclear resonant inelastic x-ray scattering, showed an anomalous thermal softening of the M 5 - phonon mode in B2-ordered FeTi that could not be explained by phonon-phonon interactions or electron-phonon interactions calculated at low temperatures. A computational investigation showed that the Fermi surface undergoes a novel thermally driven electronic topological transition, in which new features of the Fermi surface arise at elevated temperatures. Finally, the thermally induced electronic topological transition causes an increased electronic screening for the atom displacements in the M 5 - phonon mode andmore » an adiabatic electron-phonon interaction with an unusual temperature dependence.« less

Tectonic processes during oblique collision: Insights from the St. Elias orogen, northern North American Cordillera

USGS Publications Warehouse

Pavlis, T.L.; Picornell, C.; Serpa, L.; Bruhn, R.L.; Plafker, G.

2004-01-01

Oblique convergence in the St. Elias orogen of southern Alaska and northwestern Canada has constructed the world's highest coastal mountain range and is the principal driver constructing all of the high topography in northern North America. The orogen originated when the Yakutat terrane was excised from the Cordilleran margin and was transported along margin-parallel strike-slip faults into the subduction-transform transition at the eastern end of the Aleutian trench. We examine the last 3 m.y. of this collision through an analysis of Euler poles for motion of the Yakutat microplate with respect to North America and the Pacific. This analysis indicates a Yakutat-Pacific pole near the present southern triple junction of the microplate and' predicts convergence to dextral-oblique convergence across the offshore Transition fault, onland structures adjacent to the Yakutat foreland, or both, with plate speeds increasing from 10 to 30 mm/yr from southeast to northwest. Reconstructions based on these poles show that NNW transport of the collided block into the NE trending subduction zone forced contraction of EW line elements as the collided block was driven into the subduction-transform transition. This suggests the collided block was constricted as it was driven into the transition. Constriction provides an explanation for observed vertical axis refolding of both earlier formed fold-thrust systems and the collisional suture at the top of the fold-thrust stack. We also suggest that this motion was partially accommodated by lateral extrusion of the western portion of the orogen toward the Aleutian trench. Important questions remain regarding which structures accommodated parts of this motion. The Transition fault may have accommodated much of the Yakutat-Pacific convergence on the basis of our analysis and previous interpretations of GPS-based geodetic data. Nonetheless, it is locally overlapped by up to 800 m of undeformed sediment, yet elsewhere shows evidence of young deformation. This contradiction could be produced if the overlapping sediments are too young to have accumulated significant deformation, or GPS motions may be deflected by transient strains or strains from poorly understood fault interactions. In either case, more data are needed to resolve the paradox. Copyright 2004 by the American Geophysical Union.

Building a Successful Adult Life: Findings from Youth-Directed Research

ERIC Educational Resources Information Center

Powers, Laurie E.; Garner, Tracee; Valnes, Betsy; Squire, Peter; Turner, Alison; Couture, Todd; Dertinger, Rocky

2007-01-01

Although transition outcomes for youth with disabilities have shown some improvement and transition support practices have been identified, many young people continue to face transition barriers that preclude their full participation in key adult life activities. While research efforts have largely been professionally driven, there is emerging…

Social Work Intervention Focused on Transitions

ClinicalTrials.gov

2016-12-19

Study Focus: 30-day Rehospitalizations Among At-risk Older Adults Randomized to a Social Work-driven Care Transitions Intervention; Heart Disease; Diabetes; Hypertension; Cancer; Depression; Asthma; Chronic Heart Failure; Chronic Obstructive Pulmonary Disease; Stroke

A Review on Disorder-Driven Metal–Insulator Transition in Crystalline Vacancy-Rich GeSbTe Phase-Change Materials

PubMed Central

Wang, Jiang-Jing; Xu, Ya-Zhi; Mazzarello, Riccardo; Wuttig, Matthias; Zhang, Wei

2017-01-01

Metal–insulator transition (MIT) is one of the most essential topics in condensed matter physics and materials science. The accompanied drastic change in electrical resistance can be exploited in electronic devices, such as data storage and memory technology. It is generally accepted that the underlying mechanism of most MITs is an interplay of electron correlation effects (Mott type) and disorder effects (Anderson type), and to disentangle the two effects is difficult. Recent progress on the crystalline Ge1Sb2Te4 (GST) compound provides compelling evidence for a disorder-driven MIT. In this work, we discuss the presence of strong disorder in GST, and elucidate its effects on electron localization and transport properties. We also show how the degree of disorder in GST can be reduced via thermal annealing, triggering a disorder-driven metal–insulator transition. The resistance switching by disorder tuning in crystalline GST may enable novel multilevel data storage devices. PMID:28773222

A Review on Disorder-Driven Metal-Insulator Transition in Crystalline Vacancy-Rich GeSbTe Phase-Change Materials.

PubMed

Wang, Jiang-Jing; Xu, Ya-Zhi; Mazzarello, Riccardo; Wuttig, Matthias; Zhang, Wei

2017-07-27

Metal-insulator transition (MIT) is one of the most essential topics in condensed matter physics and materials science. The accompanied drastic change in electrical resistance can be exploited in electronic devices, such as data storage and memory technology. It is generally accepted that the underlying mechanism of most MITs is an interplay of electron correlation effects (Mott type) and disorder effects (Anderson type), and to disentangle the two effects is difficult. Recent progress on the crystalline Ge₁Sb₂Te₄ (GST) compound provides compelling evidence for a disorder-driven MIT. In this work, we discuss the presence of strong disorder in GST, and elucidate its effects on electron localization and transport properties. We also show how the degree of disorder in GST can be reduced via thermal annealing, triggering a disorder-driven metal-insulator transition. The resistance switching by disorder tuning in crystalline GST may enable novel multilevel data storage devices.

Major evolutionary transitions in individuality

PubMed Central

West, Stuart A.; Fisher, Roberta M.; Gardner, Andy; Kiers, E. Toby

2015-01-01

The evolution of life on earth has been driven by a small number of major evolutionary transitions. These transitions have been characterized by individuals that could previously replicate independently, cooperating to form a new, more complex life form. For example, archaea and eubacteria formed eukaryotic cells, and cells formed multicellular organisms. However, not all cooperative groups are en route to major transitions. How can we explain why major evolutionary transitions have or haven’t taken place on different branches of the tree of life? We break down major transitions into two steps: the formation of a cooperative group and the transformation of that group into an integrated entity. We show how these steps require cooperation, division of labor, communication, mutual dependence, and negligible within-group conflict. We find that certain ecological conditions and the ways in which groups form have played recurrent roles in driving multiple transitions. In contrast, we find that other factors have played relatively minor roles at many key points, such as within-group kin discrimination and mechanisms to actively repress competition. More generally, by identifying the small number of factors that have driven major transitions, we provide a simpler and more unified description of how life on earth has evolved. PMID:25964342

Surface charge sensing by altering the phase transition in VO2

NASA Astrophysics Data System (ADS)

Kumar, S.; Esfandyarpour, R.; Davis, R.; Nishi, Y.

2014-08-01

Detection of surface charges has various applications in medicine, electronics, biotechnology, etc. The source of surface charge induction may range from simple charge-polarized molecules like water to complicated proteins. It was recently discovered that surface charge accumulation can alter the temperature at which VO2 undergoes a Mott transition. Here, we deposited polar molecules onto the surface of two-terminal thin-film VO2 lateral devices and monitored the joule-heating-driven Mott transition, or conductance switching. We observed that the power required to induce the conductance switching reduced upon treatment with polar molecules and, using in-situ blackbody-emission direct measurement of local temperature, we show that this reduction in power was accompanied by reduction in the Mott transition temperature. Further evidence suggested that this effect has specificity to the nature of the species used to induce surface charges. Using x-ray absorption spectroscopy, we also show that there is no detectable change in oxidation state of vanadium or structural phase in the bulk of the 40 nm VO2 thin-film even as the phase transition temperature is reduced by up to 20 K by the polar molecules. The ability to alter the phase transition parameters by depositing polar molecules suggests a potential application in sensing surface charges of different origins and this set of results also highlights interesting aspects of the phase transition in VO2.

Interface-Driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry

DOE PAGES

Abdeljawad, Fadi; Foiles, Stephen M.

2016-05-04

The study of materials interfaces dates back over a century. In solid systems and from an engineering perspective, free surfaces and internal (grain and/or phase) boundaries influence a wide range of properties, such as thermal, electrical and optical transport, and mechanical ones. The properties and the role of interfaces has been discussed extensively in various reviews such as by Sutton and Balluffi. As the characteristic feature size of a materials system (i.e., grain size) is decreased to the nanometer scale, interface-driven physics is expected to dominate due to the increased density of such planar defects. Moreover, interfacial attributes, thermodynamics, andmore » mobility play a key role in phase transformations, such as solidification dynamics and structural transitions in solids, and in homogenization and microstructural evolution processes, such as grain growth, coarsening, and recrystallization. In summary, the set of articles published in this special topic titled: “Interface-Driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry” covers topics related to microstructure evolution, segregation/adsorption phenomena and interface interactions with other materials defects.« less

Interface-Driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry

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

Abdeljawad, Fadi; Foiles, Stephen M.

The study of materials interfaces dates back over a century. In solid systems and from an engineering perspective, free surfaces and internal (grain and/or phase) boundaries influence a wide range of properties, such as thermal, electrical and optical transport, and mechanical ones. The properties and the role of interfaces has been discussed extensively in various reviews such as by Sutton and Balluffi. As the characteristic feature size of a materials system (i.e., grain size) is decreased to the nanometer scale, interface-driven physics is expected to dominate due to the increased density of such planar defects. Moreover, interfacial attributes, thermodynamics, andmore » mobility play a key role in phase transformations, such as solidification dynamics and structural transitions in solids, and in homogenization and microstructural evolution processes, such as grain growth, coarsening, and recrystallization. In summary, the set of articles published in this special topic titled: “Interface-Driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry” covers topics related to microstructure evolution, segregation/adsorption phenomena and interface interactions with other materials defects.« less

Dynamic control of laser driven proton beams by exploiting self-generated, ultrashort electromagnetic pulses

NASA Astrophysics Data System (ADS)

Kar, S.; Ahmed, H.; Nersisyan, G.; Brauckmann, S.; Hanton, F.; Giesecke, A. L.; Naughton, K.; Willi, O.; Lewis, C. L. S.; Borghesi, M.

2016-05-01

As part of the ultrafast charge dynamics initiated by high intensity laser irradiations of solid targets, high amplitude EM pulses propagate away from the interaction point and are transported along any stalks and wires attached to the target. The propagation of these high amplitude pulses along a thin wire connected to a laser irradiated target was diagnosed via the proton radiography technique, measuring a pulse duration of ˜20 ps and a pulse velocity close to the speed of light. The strong electric field associated with the EM pulse can be exploited for controlling dynamically the proton beams produced from a laser-driven source. Chromatic divergence control of broadband laser driven protons (upto 75% reduction in divergence of >5 MeV protons) was obtained by winding the supporting wire around the proton beam axis to create a helical coil structure. In addition to providing focussing and energy selection, the technique has the potential to post-accelerate the transiting protons by the longitudinal component of the curved electric field lines produced by the helical coil lens.

Dynamic control of laser driven proton beams by exploiting self-generated, ultrashort electromagnetic pulses

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

Kar, S., E-mail: s.kar@qub.ac.uk; Ahmed, H.; Nersisyan, G.

As part of the ultrafast charge dynamics initiated by high intensity laser irradiations of solid targets, high amplitude EM pulses propagate away from the interaction point and are transported along any stalks and wires attached to the target. The propagation of these high amplitude pulses along a thin wire connected to a laser irradiated target was diagnosed via the proton radiography technique, measuring a pulse duration of ∼20 ps and a pulse velocity close to the speed of light. The strong electric field associated with the EM pulse can be exploited for controlling dynamically the proton beams produced from amore » laser-driven source. Chromatic divergence control of broadband laser driven protons (upto 75% reduction in divergence of >5 MeV protons) was obtained by winding the supporting wire around the proton beam axis to create a helical coil structure. In addition to providing focussing and energy selection, the technique has the potential to post-accelerate the transiting protons by the longitudinal component of the curved electric field lines produced by the helical coil lens.« less

In situ observation of shear-driven amorphization in silicon crystals.

PubMed

He, Yang; Zhong, Li; Fan, Feifei; Wang, Chongmin; Zhu, Ting; Mao, Scott X

2016-10-01

Amorphous materials are used for both structural and functional applications. An amorphous solid usually forms under driven conditions such as melt quenching, irradiation, shock loading or severe mechanical deformation. Such extreme conditions impose significant challenges on the direct observation of the amorphization process. Various experimental techniques have been used to detect how the amorphous phases form, including synchrotron X-ray diffraction, transmission electron microscopy (TEM) and Raman spectroscopy, but a dynamic, atomistic characterization has remained elusive. Here, by using in situ high-resolution TEM (HRTEM), we show the dynamic amorphization process in silicon nanocrystals during mechanical straining on the atomic scale. We find that shear-driven amorphization occurs in a dominant shear band starting with the diamond-cubic (dc) to diamond-hexagonal (dh) phase transition and then proceeds by dislocation nucleation and accumulation in the newly formed dh-Si phase. This process leads to the formation of an amorphous Si (a-Si) band, embedded with dh-Si nanodomains. The amorphization of dc-Si via an intermediate dh-Si phase is a previously unknown pathway of solid-state amorphization.

Toroidal Alfvénic Eigenmodes Driven by Energetic Particles with Maxwell and Slowing-down Distributions

NASA Astrophysics Data System (ADS)

Hou, Yawei; Zhu, Ping; Zou, Zhihui; Kim, Charlson C.; Hu, Zhaoqing; Wang, Zhengxiong

2016-10-01

The energetic-particle (EP) driven toroidal Alfvén eigenmodes (TAEs) in a circular-shaped large aspect ratio tokamak are studied using the hybrid kinetic-MHD model in the NIMROD code, where the EPs are advanced using the δf particle-in-cell (PIC) method and their kinetic effects are coupled to the bulk plasma through moment closures. Two initial distributions of EPs, Maxwell and slowing-down, are considered. The influence of EP parameters, including density, temperature and density gradient, on the frequency and the growth rate of TAEs are obtained and benchmarked with theory and gyrokinetic simulations for the Maxwell distribution with good agreement. When the density and temperature of EPs are above certain thresholds, the transition from TAE to energetic particle modes (EPM) occurs and the mode structure also changes. Comparisons between Maxwell and slowing-down distributions in terms of EP-driven TAEs and EPMs will also be presented and discussed. Supported by the National Magnetic Confinement Fusion Science Program of China Grant Nos. 2014GB124002 and 2015GB101004, and the Natural Science Foundation of China Grant No. 11205194.

Star formation induced by cloud-cloud collisions and galactic giant molecular cloud evolution

NASA Astrophysics Data System (ADS)

Kobayashi, Masato I. N.; Kobayashi, Hiroshi; Inutsuka, Shu-ichiro; Fukui, Yasuo

2018-05-01

Recent millimeter/submillimeter observations towards nearby galaxies have started to map the whole disk and to identify giant molecular clouds (GMCs) even in the regions between galactic spiral structures. Observed variations of GMC mass functions in different galactic environments indicates that massive GMCs preferentially reside along galactic spiral structures whereas inter-arm regions have many small GMCs. Based on the phase transition dynamics from magnetized warm neutral medium to molecular clouds, Kobayashi et al. (2017, ApJ, 836, 175) proposes a semi-analytical evolutionary description for GMC mass functions including a cloud-cloud collision (CCC) process. Their results show that CCC is less dominant in shaping the mass function of GMCs than the accretion of dense H I gas driven by the propagation of supersonic shock waves. However, their formulation does not take into account the possible enhancement of star formation by CCC. Millimeter/submillimeter observations within the Milky Way indicate the importance of CCC in the formation of star clusters and massive stars. In this article, we reformulate the time-evolution equation largely modified from Kobayashi et al. (2017, ApJ, 836, 175) so that we additionally compute star formation subsequently taking place in CCC clouds. Our results suggest that, although CCC events between smaller clouds are more frequent than the ones between massive GMCs, CCC-driven star formation is mostly driven by massive GMCs ≳ 10^{5.5} M_{⊙} (where M⊙ is the solar mass). The resultant cumulative CCC-driven star formation may amount to a few 10 percent of the total star formation in the Milky Way and nearby galaxies.

A combined crystallographic, thermal, Raman and computational study on polymorphism and phase transition in 1-(4-hexyloxy-3-hydroxyphenyl)ethanone.

PubMed

Suárez, Sebastián; Manzano, Veronica E; Fantoni, Adolfo C; Halac, Emilia; Baggio, Ricardo; Cukiernik, Fabio D

2017-12-01

The crystal structure of the triclinic polymorph of 1-(4-hexyloxy-3-hydroxyphenyl)ethanone, C 14 H 20 O 3 , differs markedly from that of the orthorhombic polymorph [Manzano et al. (2015). Acta Cryst. C71, 1022-1027]. The two molecular structures are alike with respect to their bond lengths and angles, but differ in their spatial arrangement. This gives rise to quite different packing schemes, even if built up by similar chains having the hydroxy-ethanone O-H...O hydrogen-bond synthon in common. Both phases were found to be related by a first-order thermally driven phase transformation at 338-340 K, which is discussed in detail. The relative stabilities of both polymorphs are explained on the basis of both the noncovalent interactions operating in each structure and quantum chemical calculations. The polymorphic phase transition has also been studied experimentally by means of differential scanning calorimetry (DSC) experiments, conducted on individual single crystals, Raman spectroscopy and controlled heating under a microscope of individual single crystals, which were further characterized by powder and single-crystal X-ray diffraction.

Coalescent Theory Analysis of Population Collapse and Recovery in a Neutral Evolution Model

NASA Astrophysics Data System (ADS)

King, Dawn; Bahar, Sonya

As we move through the Anthropocene Epoch, human-driven climate change is predicted to accelerate extinction risk in the near future. Therefore, understanding basic underlying mechanisms of population loss and recovery could be paramount to saving key species in changing ecosystems. Here, we present an evolutionary model that investigates the dynamics of population collapse and recovery following a simulated mass extinction. Previously, we have shown that nonequilibrium, continuous phase transitions of the directed percolation universality class occur as a function of two different control parameters: the mutability, μ, which dictates how phenotypically different an offspring can be from its parent, and the death probability, δ, which probabilistically removes organisms within each generation. Here, we characterize the phylogenetic tree structures at two levels of biological organization--the organism and species level. Using methods from coalescent theory, we examine the phylogenetic tree structures at, and above, criticality, by considering common descent. The times to most recent common ancestor show phase transition behavior, as well as scale-free branching behavior at both levels of organization. We further examine these genealogical structures pre- and post-extinction. This research was supported by funding from the James S. McDonnell Foundation.

Electric-field induced phase transitions of dielectric colloids: Impact of multiparticle effects

NASA Astrophysics Data System (ADS)

Wood, Jeffery A.; Docoslis, Aristides

2012-05-01

The thermodynamic framework for predicting the electric-field induced fluid like-solid like phase transition of dielectric colloids developed by Khusid and Acrivos [Phys. Rev. E. 54, 5428 (1996)] is extended to examine the impact of multiscattering/multiparticle effects on the resulting phase diagrams. This was accomplished using effective permittivity models suitable both over the entire composition region for hard spheres (0≤c

``Making the Molecular Movie'': First Frames

NASA Astrophysics Data System (ADS)

Miller, R. J. Dwayne

2011-03-01

Femtosecond Electron Diffraction has enabled atomic resolution to structural changes as they occur, essentially watching atoms move in real time--directly observe transition states. This experiment has been referred to as ``making the molecular movie'' and has been previously discussed in the context of a gedanken experiment. With the recent development of femtosecond electron pulses with sufficient number density to execute single shot structure determinations, this experiment has been finally realized. A new concept in electron pulse generation was developed based on a solution to the N-body electron propagation problem involving up to 10,000 interacting electrons that has led to a new generation of extremely bright electron pulsed sources that minimizes space charge broadening effects. Previously thought intractable problems of determining t=0 and fully characterizing electron pulses on the femtosecond time scale have now been solved through the use of the laser pondermotive potential to provide a time dependent scattering source. Synchronization of electron probe and laser excitation pulses is now possible with an accuracy of 10 femtoseconds to follow even the fastest nuclear motions. The camera for the ``molecular movie'' is well in hand based on high bunch charge electron sources. Several movies depicting atomic motions during passage through structural transitions will be shown. Atomic level views of the simplest possible structural transition, melting, will be presented for a number of systems in which both thermal and purely electronically driven atomic displacements can be correlated to the degree of directional bonding. Optical manipulation of charge distributions and effects on interatomic forces/bonding can be directly observed through the ensuing atomic motions. New phenomena involving strongly correlated electron systems will be presented in which an exceptionally cooperative phase transitions has been observed. The primitive origin of molecular cooperativity has also been discovered in recent studies of molecular crystals. These new developments will be discussed in the context of developing the necessary technology to directly observe the structure-function correlation in biomolecules--the fundamental molecular basis of biological systems.

Morphological analysis of GeTe in inline phase change switches

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

King, Matthew R., E-mail: matthew.king2@ngc.com; Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695; El-Hinnawy, Nabil

2015-09-07

Crystallization and amorphization phenomena in indirectly heated phase change material-based devices were investigated. Scanning transmission electron microscopy was utilized to explore GeTe phase transition processes in the context of the unique inline phase change switch (IPCS) architecture. A monolithically integrated thin film heating element successfully converted GeTe to ON and OFF states. Device cycling prompted the formation of an active area which sustains the majority of structural changes during pulsing. A transition region on both sides of the active area consisting of polycrystalline GeTe and small nuclei (<15 nm) in an amorphous matrix was also observed. The switching mechanism, determined bymore » variations in pulsing parameters, was shown to be predominantly growth-driven. A preliminary model for crystallization and amorphization in IPCS devices is presented.« less

Thermodynamic and Information Entropy in Electroconvection

NASA Astrophysics Data System (ADS)

Cressman, John; Daum, Marcus; Patrick, David; Cerbus, Rory; Goldburg, Walter

Transitions in driven systems often produce wild fluctuations that can be both detrimental and beneficial. Our fundamental understanding of these transients is inadequate to permit optimal interactions with systems ranging from biology, to energy generation, to finance. Here we report on experiments performed in electroconvecting liquid crystals where we abruptly change the electrical forcing across the sample from a state below defect turbulence into a state of defect turbulence. We simultaneously measure the electrical power flow through the liquid crystal as well as image the structure in the sample. These measurements enable us to simultaneously track the evolution of the thermodynamic and information entropies. Our experiments demonstrate that there are strong correlations between the fluctuations in these two entropic measures however they are not exact. We will discuss these discrepancies as well as the relevance of large transient fluctuations in non-equilibrium transitions in general.

Optimal Charge-to-Spin Conversion in Graphene on Transition-Metal Dichalcogenides

NASA Astrophysics Data System (ADS)

Offidani, Manuel; Milletarı, Mirco; Raimondi, Roberto; Ferreira, Aires

2017-11-01

When graphene is placed on a monolayer of semiconducting transition metal dichalcogenide (TMD) its band structure develops rich spin textures due to proximity spin-orbital effects with interfacial breaking of inversion symmetry. In this work, we show that the characteristic spin winding of low-energy states in graphene on a TMD monolayer enables current-driven spin polarization, a phenomenon known as the inverse spin galvanic effect (ISGE). By introducing a proper figure of merit, we quantify the efficiency of charge-to-spin conversion and show it is close to unity when the Fermi level approaches the spin minority band. Remarkably, at high electronic density, even though subbands with opposite spin helicities are occupied, the efficiency decays only algebraically. The giant ISGE predicted for graphene on TMD monolayers is robust against disorder and remains large at room temperature.

Colossal magnetoresistance in a Mott insulator via magnetic field-driven insulator-metal transition

DOE PAGES

Zhu, M.; Peng, J.; Zou, T.; ...

2016-05-25

Here, we present a new type of colossal magnetoresistance (CMR) arising from an anomalous collapse of the Mott insulating state via a modest magnetic field in a bilayer ruthenate, Ti-doped Ca 3Ru 2O 7. Such an insulator-metal transition is accompanied by changes in both lattice and magnetic structures. Our findings have important implications because a magnetic field usually stabilizes the insulating ground state in a Mott-Hubbard system, thus calling for a deeper theoretical study to reexamine the magnetic field tuning of Mott systems with magnetic and electronic instabilities and spin-lattice-charge coupling. This study further provides a model approach to searchmore » for CMR systems other than manganites, such as Mott insulators in the vicinity of the boundary between competing phases.« less

Direct Observation of the Thickness-Induced Crystallization and Stress Build-Up during Sputter-Deposition of Nanoscale Silicide Films.

PubMed

Krause, Bärbel; Abadias, Gregory; Michel, Anny; Wochner, Peter; Ibrahimkutty, Shyjumon; Baumbach, Tilo

2016-12-21

The kinetics of phase transitions during formation of small-scale systems are essential for many applications. However, their experimental observation remains challenging, making it difficult to elucidate the underlying fundamental mechanisms. Here, we combine in situ and real-time synchrotron X-ray diffraction (XRD) and X-ray reflectivity (XRR) experiments with substrate curvature measurements during deposition of nanoscale Mo and Mo 1-x Si x films on amorphous Si (a-Si). The simultaneous measurements provide direct evidence of a spontaneous, thickness-dependent amorphous-to-crystalline (a-c) phase transition, associated with tensile stress build-up and surface roughening. This phase transformation is thermodynamically driven, the metastable amorphous layer being initially stabilized by the contributions of surface and interface energies. A quantitative analysis of the XRD data, complemented by simulations of the transformation kinetics, unveils an interface-controlled crystallization process. This a-c phase transition is also dominating the stress evolution. While stress build-up can significantly limit the performance of devices based on nanostructures and thin films, it can also trigger the formation of these structures. The simultaneous in situ access to the stress signal itself, and to its microstructural origins during structure formation, opens new design routes for tailoring nanoscale devices.

The Role of Structural and Compositional Heterogeneities in the Insulator-to-Metal Transition in Hole-Doped APd3O4 (A = Ca, Sr).

PubMed

Lamontagne, Leo K; Laurita, Geneva; Knight, Michael; Yusuf, Huma; Hu, Jerry; Seshadri, Ram; Page, Katharine

2017-05-01

The cubic semiconducting compounds APd 3 O 4 (A = Ca, Sr) can be hole-doped by Na substitution on the A site and driven toward more conducting states. This process has been followed here by a number of experimental techniques to understand the evolution of electronic properties. While an insulator-to-metal transition is observed in Ca 1-x Na x Pd 3 O 4 for x ≥ 0.15, bulk metallic behavior is not observed for Sr 1-x Na x Pd 3 O 4 up to x = 0.20. Given the very similar crystal and (calculated) electronic structures of the two materials, the distinct behavior is a matter of interest. We present evidence of local disorder in the A = Sr materials through the analysis of the neutron pair distribution function, which is potentially at the heart of the distinct behavior. Solid-state 23 Na nuclear magnetic resonance studies additionally suggest a percolative insulator-to-metal transition mechanism, wherein presumably small regions with a signal resembling metallic NaPd 3 O 4 form almost immediately upon Na substitution, and this signal grows monotonically with substitution. Some signatures of increased local disorder and a propensity for Na clustering are seen in the A = Sr compounds.

Soft matter in hard confinement: phase transition thermodynamics, structure, texture, diffusion and flow in nanoporous media.

PubMed

Huber, Patrick

2015-03-18

Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation, crystallisation, self-diffusion, and structural phase transitions as well as selected aspects of the emerging field of spatially confined, non-equilibrium physics, i.e. the rheology of liquids, capillarity-driven flow phenomena, and imbibition front broadening in nanoporous materials. The observations in the nanoscale systems are related to the corresponding bulk phenomenologies. The complexity of the confined molecular species is varied from simple building blocks, like noble gas atoms, normal alkanes and alcohols to liquid crystals, polymers, ionic liquids, proteins and water. Mostly, experiments with mesoporous solids of alumina, gold, carbon, silica, and silicon with pore diameters ranging from a few up to 50 nm are presented. The observed peculiarities of nanopore-confined condensed matter are also discussed with regard to applications. A particular emphasis is put on texture formation upon crystallisation in nanoporous media, a topic both of high fundamental interest and of increasing nanotechnological importance, e.g. for the synthesis of organic/inorganic hybrid materials by melt infiltration, the usage of nanoporous solids in crystal nucleation or in template-assisted electrochemical deposition of nano structures.

Soft matter in hard confinement: phase transition thermodynamics, structure, texture, diffusion and flow in nanoporous media

NASA Astrophysics Data System (ADS)

Huber, Patrick

2015-03-01

Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation, crystallisation, self-diffusion, and structural phase transitions as well as selected aspects of the emerging field of spatially confined, non-equilibrium physics, i.e. the rheology of liquids, capillarity-driven flow phenomena, and imbibition front broadening in nanoporous materials. The observations in the nanoscale systems are related to the corresponding bulk phenomenologies. The complexity of the confined molecular species is varied from simple building blocks, like noble gas atoms, normal alkanes and alcohols to liquid crystals, polymers, ionic liquids, proteins and water. Mostly, experiments with mesoporous solids of alumina, gold, carbon, silica, and silicon with pore diameters ranging from a few up to 50 nm are presented. The observed peculiarities of nanopore-confined condensed matter are also discussed with regard to applications. A particular emphasis is put on texture formation upon crystallisation in nanoporous media, a topic both of high fundamental interest and of increasing nanotechnological importance, e.g. for the synthesis of organic/inorganic hybrid materials by melt infiltration, the usage of nanoporous solids in crystal nucleation or in template-assisted electrochemical deposition of nano structures.

Acceleration of a ground-state reaction by selective femtosecond-infrared-laser-pulse excitation

NASA Astrophysics Data System (ADS)

Stensitzki, Till; Yang, Yang; Kozich, Valeri; Ahmed, Ashour A.; Kössl, Florian; Kühn, Oliver; Heyne, Karsten

2018-02-01

Infrared (IR) excitation of vibrations that participate in the reaction coordinate of an otherwise thermally driven chemical reaction are believed to lead to its acceleration. Attempts at the practical realization of this concept have been hampered so far by competing processes leading to sample heating. Here we demonstrate, using femtosecond IR-pump IR-probe experiments, the acceleration of urethane and polyurethane formation due to vibrational excitation of the reactants for 1:1 mixtures of phenylisocyanate and cyclohexanol, and toluene-2,4-diisocyanate and 2,2,2-trichloroethane-1,1-diol, respectively. We measured reaction rate changes upon selective vibrational excitation with negligible heating of the sample and observed an increase of the reaction rate up to 24%. The observation is rationalized using reactant and transition-state structures obtained from quantum chemical calculations. We subsequently used IR-driven reaction acceleration to write a polyurethane square on sample windows using a femtosecond IR pulse.

Integrable time-dependent Hamiltonians, solvable Landau-Zener models and Gaudin magnets

NASA Astrophysics Data System (ADS)

Yuzbashyan, Emil A.

2018-05-01

We solve the non-stationary Schrödinger equation for several time-dependent Hamiltonians, such as the BCS Hamiltonian with an interaction strength inversely proportional to time, periodically driven BCS and linearly driven inhomogeneous Dicke models as well as various multi-level Landau-Zener tunneling models. The latter are Demkov-Osherov, bow-tie, and generalized bow-tie models. We show that these Landau-Zener problems and their certain interacting many-body generalizations map to Gaudin magnets in a magnetic field. Moreover, we demonstrate that the time-dependent Schrödinger equation for the above models has a similar structure and is integrable with a similar technique as Knizhnik-Zamolodchikov equations. We also discuss applications of our results to the problem of molecular production in an atomic Fermi gas swept through a Feshbach resonance and to the evaluation of the Landau-Zener transition probabilities.

Concentration-dependent multiple chirality transition in halogen-bond-driven 2D self-assembly process

NASA Astrophysics Data System (ADS)

Miao, Xinrui; Li, Jinxing; Zha, Bao; Miao, Kai; Dong, Meiqiu; Wu, Juntian; Deng, Wenli

2018-03-01

The concentration-dependent self-assembly of iodine substituted thienophenanthrene derivative (5,10-DITD) is investigated at the 1-octanic acid/graphite interface using scanning tunneling microscopy. Three kinds of chiral arrangement and transition of 2D molecular assembly mainly driven by halogen bonding is clearly revealed. At high concentration the molecules self-assembled into a honeycomb-like chiral network. Except for the interchain van der Waals forces, this pattern is stabilized by intermolecular continuous Cdbnd O⋯I⋯S halogen bonds in each zigzag line. At moderate concentration, a chiral kite-like nanoarchitecture are observed, in which the Cdbnd O⋯I⋯S and I⋯Odbnd C halogen bonds, along with the molecule-solvent Cdbnd O⋯I⋯H halogen bonds are the dominated forces to determine the structural formation. At low concentration, the molecules form a chiral cyclic network resulting from the solvent coadsorption mainly by molecule-molecule Cdbnd O⋯I⋯S halogen bonds and molecule-solvent Cdbnd O⋯I⋯H halogen bonds. The density of molecular packing becomes lower with the decreasing of the solution concentration. The solution-concentration dependent self-assembly of thienophenanthrene derivative with iodine and ester chain moieties reveals that the type of intermolecular halogen bond and the number of the co-adsorbing 1-octanic acids by molecule-solvent Cdbnd O⋯I⋯H halogen bonds determine the formation and transformation of chirality. This research emphasizes the role of different types of halogen (I) bonds in the controllable supramolecular structures and provides an approach for the fabrication of chirality.

Onset of turbulence in accelerated high-Reynolds-number flow

NASA Astrophysics Data System (ADS)

Zhou, Ye; Robey, Harry F.; Buckingham, Alfred C.

2003-05-01

A new criterion, flow drive time, is identified here as a necessary condition for transition to turbulence in accelerated, unsteady flows. Compressible, high-Reynolds-number flows initiated, for example, in shock tubes, supersonic wind tunnels with practical limitations on dimensions or reservoir capacity, and high energy density pulsed laser target vaporization experimental facilities may not provide flow duration adequate for turbulence development. In addition, for critical periods of the overall flow development, the driving background flow is often unsteady in the experiments as well as in the physical flow situations they are designed to mimic. In these situations transition to fully developed turbulence may not be realized despite achievement of flow Reynolds numbers associated with or exceeding stationary flow transitional criteria. Basically our transitional criterion and prediction procedure extends to accelerated, unsteady background flow situations the remarkably universal mixing transition criterion proposed by Dimotakis [P. E. Dimotakis, J. Fluid Mech. 409, 69 (2000)] for stationary flows. This provides a basis for the requisite space and time scaling. The emphasis here is placed on variable density flow instabilities initiated by constant acceleration Rayleigh-Taylor instability (RTI) or impulsive (shock) acceleration Richtmyer-Meshkov instability (RMI) or combinations of both. The significant influences of compressibility on these developing transitional flows are discussed with their implications on the procedural model development. A fresh perspective for predictive modeling and design of experiments for the instability growth and turbulent mixing transitional interval is provided using an analogy between the well-established buoyancy-drag model with applications of a hierarchy of single point turbulent transport closure models. Experimental comparisons with the procedural results are presented where use is made of three distinctly different types of acceleration driven instability experiments: (1) classical, relatively low speed, constant acceleration RTI experiments; (2) shock tube, shockwave driven RMI flow mixing experiments; (3) laser target vaporization RTI and RMI mixing experiments driven at very high energy density. These last named experiments are of special interest as they provide scaleable flow conditions simulating those of astrophysical magnitude such as shock-driven hydrodynamic mixing in supernova evolution research.

Oscillatory mode transition for supersonic open cavity flows

NASA Astrophysics Data System (ADS)

Kumar, Mayank; Vaidyanathan, Aravind

2018-02-01

The transition in the primary oscillatory mode in an open cavity has been experimentally investigated and the associated characteristics in a Mach 1.71 flow has been analyzed. The length-to-depth (L/D) ratios of the rectangular cavities are varied from 1.67 to 3.33. Unsteady pressure measurement and flow visualization are employed to understand the transitional flow physics. Flow visualization revealed the change in oscillation pattern from longitudinal mode to transverse mode and is also characterized by the presence of two bow shocks at the trailing edge instead of one. The transition is found to occur between L/D 1.67 and 2, marked by a change in the feedback mechanism, resulting in a shift from the vortex circulation driven transverse feedback mode to the oscillating shear layer driven longitudinal feedback mode. Cavities oscillating in the transition mode exhibit multiple tones of comparable strength. Correlation analysis indicated the shift in the feedback mechanism. Wavelet analysis revealed the temporal behaviour of tones during transition. Tone switching is observed in deeper cavities and is attributed to the occurrence of two bow shocks as evident from the temporo-spectral characteristics of transition that affects the shear layer modal shape.

Electric field driven mesoscale phase transition in polarized colloids

NASA Astrophysics Data System (ADS)

Khusid, Boris; Elele, Ezinwa; Lei, Qian

2016-11-01

A mesoscale phase transition in a polarized suspension was reported by Kumar, Khusid, Acrivos, PRL95, 2005 and Agarwal, Yethiraj, PRL102, 2009. Following the application of a strong AC field, particles aggregated head-to-tail into chains that bridged the interelectrode gap and then formed a cellular pattern, in which large particle-free domains were enclosed by particle-rich thin walls. Cellular structures were not observed in numerous simulations of field induced phase transitions in a polarized suspension. A requirement for matching the particle and fluid densities to avoid particle settling limits terrestrial experiments to negatively polarized particles. We present data on the phase diagram and kinetics of the phase transition in a neutrally buoyant, negatively polarized suspension subjected to a combination of AC and DC. Surprisingly, a weak DC component drastically speeds up the formation of a cellular pattern but does not affect its key characteristic. However, the application of a strong DC field destroys the cellular pattern, but it restores as the DC field strength is reduced. We also discuss the design of experiments to study phase transitions in a suspension of positively polarized, non-buoyancy-matched particles in the International Space Station. Supported by NASA's Physical Science Research Program, NNX13AQ53G.

Stability of rhombohedral phases in vanadium at high-pressure and high-temperature: first-principles investigations

PubMed Central

Wang, Yi X.; Wu, Q.; Chen, Xiang R.; Geng, Hua Y.

2016-01-01

The pressure-induced transition of vanadium from BCC to rhombohedral structures is unique and intriguing among transition metals. In this work, the stability of these phases is revisited by using density functional theory. At finite temperatures, a novel transition of rhombohedral phases back to BCC phase induced by thermal electrons is discovered. This reentrant transition is found not driven by phonons, instead it is the electronic entropy that stabilizes the latter phase, which is totally out of expectation. Parallel to this transition, we find a peculiar and strong increase of the shear modulus C44 with increasing temperature. It is counter-intuitive in the sense that it suggests an unusual harding mechanism of vanadium by temperature. With these stability analyses, the high-pressure and finite-temperature phase diagram of vanadium is proposed. Furthermore, the dependence of the stability of RH phases on the Fermi energy and chemical environment is investigated. The results demonstrate that the position of the Fermi level has a significant impact on the phase stability, and follows the band-filling argument. Besides the Fermi surface nesting, we find that the localization/delocalization of the d orbitals also contributes to the instability of rhombohedral distortions in vanadium. PMID:27581551

Mode selection of magneto-Rayleigh-Taylor instability from the point of view of Landau phase transition theory

NASA Astrophysics Data System (ADS)

Dan, Jia Kun; Huang, Xian Bin; Ren, Xiao Dong; Wei, Bing

2017-08-01

A theoretical model referring to mode selection of Z-pinch-driven magneto-Rayleigh-Taylor (MRT) instability, which explains the generation of fundamental instability mode and evolution of fundamental wavelength in experiments, is proposed on the basis of the Landau theory of phase transition. The basic idea of this phase transition model lies in that the appearance of MRT instability pattern can be considered as a consequence of the spontaneous generation of interfacial structure like the spontaneous magnetization in a ferromagnetic system. It is demonstrated that the amplitude of instability is responsible for the order parameter in the Landau theory of phase transition and the fundamental wavelength appears to play a role analogous to inverse temperature in thermodynamics. Further analysis indicates that the MRT instability is characterized by first order phase transition and the fundamental wavelength is proportional to the square root of energy entering into the system from the driving source. The theory predicts that the fundamental wavelength grows rapidly and saturates reaching a limiting wavelength of the order of the liner's final outer radius. The results given by this theory show qualitative agreement with the available experimental data of MRT instability of liner implosions conducted on the Sandia Z machine as well as Primary Test Stand facility at the Institute of Fluid Physics.

Using a shared governance structure to evaluate the implementation of a new model of care: the shared experience of a performance improvement committee.

PubMed

Myers, Mary; Parchen, Debra; Geraci, Marilla; Brenholtz, Roger; Knisely-Carrigan, Denise; Hastings, Clare

2013-10-01

Sustaining change in the behaviors and habits of experienced practicing nurses can be frustrating and daunting, even when changes are based on evidence. Partnering with an active shared governance structure to communicate change and elicit feedback is an established method to foster partnership, equity, accountability, and ownership. Few recent exemplars in the literature link shared governance, change management, and evidence-based practice to transitions in care models. This article describes an innovative staff-driven approach used by nurses in a shared governance performance improvement committee to use evidence-based practice in determining the best methods to evaluate the implementation of a new model of care.

Using a Shared Governance Structure to Evaluate the Implementation of a New Model of Care: The Shared Experience of a Performance Improvement Committee

PubMed Central

Myers, Mary; Parchen, Debra; Geraci, Marilla; Brenholtz, Roger; Knisely-Carrigan, Denise; Hastings, Clare

2013-01-01

Sustaining change in the behaviors and habits of experienced practicing nurses can be frustrating and daunting, even when changes are based on evidence. Partnering with an active shared governance structure to communicate change and elicit feedback is an established method to foster partnership, equity, accountability and ownership. Few recent exemplars in the literature link shared governance, change management and evidence-based practice to transitions in care models. This article describes an innovative staff-driven approach used by nurses in a shared governance performance improvement committee to use evidence based practice in determining the best methods to evaluate the implementation of a new model of care. PMID:24061583

CNA web server: rigidity theory-based thermal unfolding simulations of proteins for linking structure, (thermo-)stability, and function.

PubMed

Krüger, Dennis M; Rathi, Prakash Chandra; Pfleger, Christopher; Gohlke, Holger

2013-07-01

The Constraint Network Analysis (CNA) web server provides a user-friendly interface to the CNA approach developed in our laboratory for linking results from rigidity analyses to biologically relevant characteristics of a biomolecular structure. The CNA web server provides a refined modeling of thermal unfolding simulations that considers the temperature dependence of hydrophobic tethers and computes a set of global and local indices for quantifying biomacromolecular stability. From the global indices, phase transition points are identified where the structure switches from a rigid to a floppy state; these phase transition points can be related to a protein's (thermo-)stability. Structural weak spots (unfolding nuclei) are automatically identified, too; this knowledge can be exploited in data-driven protein engineering. The local indices are useful in linking flexibility and function and to understand the impact of ligand binding on protein flexibility. The CNA web server robustly handles small-molecule ligands in general. To overcome issues of sensitivity with respect to the input structure, the CNA web server allows performing two ensemble-based variants of thermal unfolding simulations. The web server output is provided as raw data, plots and/or Jmol representations. The CNA web server, accessible at http://cpclab.uni-duesseldorf.de/cna or http://www.cnanalysis.de, is free and open to all users with no login requirement.

CNA web server: rigidity theory-based thermal unfolding simulations of proteins for linking structure, (thermo-)stability, and function

PubMed Central

Krüger, Dennis M.; Rathi, Prakash Chandra; Pfleger, Christopher; Gohlke, Holger

2013-01-01

The Constraint Network Analysis (CNA) web server provides a user-friendly interface to the CNA approach developed in our laboratory for linking results from rigidity analyses to biologically relevant characteristics of a biomolecular structure. The CNA web server provides a refined modeling of thermal unfolding simulations that considers the temperature dependence of hydrophobic tethers and computes a set of global and local indices for quantifying biomacromolecular stability. From the global indices, phase transition points are identified where the structure switches from a rigid to a floppy state; these phase transition points can be related to a protein’s (thermo-)stability. Structural weak spots (unfolding nuclei) are automatically identified, too; this knowledge can be exploited in data-driven protein engineering. The local indices are useful in linking flexibility and function and to understand the impact of ligand binding on protein flexibility. The CNA web server robustly handles small-molecule ligands in general. To overcome issues of sensitivity with respect to the input structure, the CNA web server allows performing two ensemble-based variants of thermal unfolding simulations. The web server output is provided as raw data, plots and/or Jmol representations. The CNA web server, accessible at http://cpclab.uni-duesseldorf.de/cna or http://www.cnanalysis.de, is free and open to all users with no login requirement. PMID:23609541

Structural analysis and molecular modelling of the Cu/Zn-SOD from fungal strain Humicola lutea 103

NASA Astrophysics Data System (ADS)

Dolashka, Pavlina; Moshtanska, Vesela; Dolashki, Aleksander; Velkova, Lyudmila; Rao, Gita Subba; Angelova, Maria; Betzel, Christian; Voelter, Wolfgang; Atanasov, Boris

2011-12-01

The native form of Cu/Zn-superoxide dismutase, isolated from fungal strain Humicola lutea 103 is a homodimer that coordinates one Cu(2+) and one Zn(2+) per monomer. Cu(2+) and Zn(2+) ions play crucial roles in enzyme activity and structural stability, respectively. It was established that HLSOD shows high pH and temperature stability. Thermostability of the glycosylated enzyme Cu/Zn-SOD, isolated from fungal strain H. lutea 103, was determined by CD spectroscopy. Determination of reversibility toward thermal denaturation for HLSOD allowed several thermodynamic parameters to be calculated. In this communication we report the conditions under which reversible denaturation of HLSOD exists. The narrow range over which the system is reversible has been determined using the strongest test of two important thermodynamic independent variables (T and pH). Combining both these variables, the "phase diagram" was determined, as a result of which the real thermodynamic parameters (Δ Cp, ΔHexp°, and ΔGexp°) was established. Because very narrow pH-interval of transitions we assume they are as result of overlapping of two simple transitions. It was found that Δ Ho is independent from pH with a value of 1.3 kcal/mol and 2.8 kcal/mol for the first and the second transition, respectively. Δ Go was pH-dependent in all studied pH-interval. This means that the transitions are entropically driven, these. Based on this, these processes can be described as hydrophobic rearrangement of the quaternary structure. It was also found that glycosylation does not influence the stability of the enzyme because the carbohydrate chain is exposed on the surface of the molecule.

Laser-driven coating of vertically aligned carbon nanotubes with manganese oxide from metal organic precursors for energy storage.

PubMed

Pérez Del Pino, A; György, E; Alshaikh, I; Pantoja-Suárez, F; Andújar, J L; Pascual, E; Amade, R; Bertran-Serra, E

2017-09-29

Carbon nanotubes-transition metal oxide systems are intensively studied due to their excellent properties for electrochemical applications. In this work, an innovative procedure is developed for the synthesis of vertically aligned multi-walled carbon nanotubes (VACNTs) coated with transition metal oxide nanostructures. VACNTs are grown by plasma enhanced chemical vapor deposition and coated with a manganese-based metal organic precursor (MOP) film based on manganese acetate solution. Subsequent UV pulsed laser irradiation induces the effective heating-decomposition of the MOP leading to the crystallization of manganese oxide nanostructures on the VACNT surface. The study of the morphology, structure and composition of the synthesized materials shows the formation of randomly oriented MnO 2 crystals, with few nanometers in size, and to their alignment in hundreds of nm long filament-like structures, parallel to the CNT's long axis. Electrochemical measurements reveal a significant increase of the specific capacitance of the MnO 2 -VACNT system (100 F g -1 ) as compared to the initial VACNT one (21 F g -1 ).

Laser-driven coating of vertically aligned carbon nanotubes with manganese oxide from metal organic precursors for energy storage

NASA Astrophysics Data System (ADS)

Pérez del Pino, A.; György, E.; Alshaikh, I.; Pantoja-Suárez, F.; Andújar, J. L.; Pascual, E.; Amade, R.; Bertran-Serra, E.

2017-09-01

Carbon nanotubes-transition metal oxide systems are intensively studied due to their excellent properties for electrochemical applications. In this work, an innovative procedure is developed for the synthesis of vertically aligned multi-walled carbon nanotubes (VACNTs) coated with transition metal oxide nanostructures. VACNTs are grown by plasma enhanced chemical vapor deposition and coated with a manganese-based metal organic precursor (MOP) film based on manganese acetate solution. Subsequent UV pulsed laser irradiation induces the effective heating-decomposition of the MOP leading to the crystallization of manganese oxide nanostructures on the VACNT surface. The study of the morphology, structure and composition of the synthesized materials shows the formation of randomly oriented MnO2 crystals, with few nanometers in size, and to their alignment in hundreds of nm long filament-like structures, parallel to the CNT’s long axis. Electrochemical measurements reveal a significant increase of the specific capacitance of the MnO2-VACNT system (100 F g-1) as compared to the initial VACNT one (21 F g-1).

Temperature-driven massless Kane fermions in HgCdTe crystals

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

Teppe, F.; Marcinkiewicz, M.; Krishtopenko, S. S.

2016-08-30

It has recently been shown that electronic states in bulk gapless HgCdTe offer another realization of pseudo-relativistic three-dimensional particles in condensed matter systems. These single valley relativistic states, massless Kane fermions, cannot be described by any other relativistic particles. Furthermore, the HgCdTe band structure can be continuously tailored by modifying cadmium content or temperature. At critical concentration or temperature, the bandgap collapses as the system undergoes a semimetal-to-semiconductor topological phase transition between the inverted and normal alignments. Here, using far-infrared magneto-spectroscopy we explore the continuous evolution of band structure of bulk HgCdTe as temperature is tuned across the topological phasemore » transition. We demonstrate that the rest mass of Kane fermions changes sign at critical temperature, whereas their velocity remains constant. The velocity universal value of (1.07±0.05) × 106 m s -1 remains valid in a broad range of temperatures and Cd concentrations, indicating a striking universality of the pseudo-relativistic description of the Kane fermions in HgCdTe.« less

Supramolecular "Big Bang" in a Single-Ionic Surfactant/Water System Driven by Electrostatic Repulsion: From Vesicles to Micelles.

PubMed

Leclercq, Loïc; Bauduin, Pierre; Nardello-Rataj, Véronique

2017-04-11

In aqueous solution, dimethyldi-n-octylammonium chloride, [DiC 8 ][Cl], spontaneously forms dimers at low concentrations (1-10 mM) to decrease the strength of the hydrophobic-water contact. Dimers represent ideal building blocks for the abrupt edification of vesicles at 10 mM. These vesicles are fully characterized by dynamic and static light scattering, self-diffusion nuclear magnetic resonance, and freeze-fracture transmission electron microscopy. An increase in concentration leads to electrostatic repulsion between vesicles that explode into small micelles at 30 mM. These transitions are detected by means of surface tension, conductivity, and solubility of hydrophobic solutes as well as by isothermal titration microcalorimetry. These unusual supramolecular transitions emerge from the surfactant chemical structure that combines two contradictory features: (i) the double-chain structure tending to form low planar aggregates with low water solubility and (ii) the relatively short chains giving high hydrophilicity. The well-balanced hydrophilic-hydrophobic character of [DiC 8 ][Cl] is then believed to be at the origin of the unusual supramolecular sequence offering new opportunities for drug delivery systems.

Reversible electric-field manipulation of the adsorption morphology and magnetic anisotropy of small Fe and Co clusters on graphene

NASA Astrophysics Data System (ADS)

Tanveer, M.; Dorantes-Dávila, J.; Pastor, G. M.

2017-12-01

First-principles electronic calculations show how the adsorption morphology, orbital magnetism, and magnetic anisotropy energy (MAE) of small CoN and FeN clusters (N ≤3 ) on graphene (G) can be reversibly controlled under the action of an external electric field (EF). A variety of cluster-specific and EF-induced effects are revealed, including (i) perpendicular or canted adsorption configurations of the dimers and trimers, (ii) significant morphology-dependent permanent dipole moments and electric susceptibilities, (iii) EF-induced reversible transitions among the different metastable adsorption morphologies of Fe3 and Co3 on graphene, (iv) qualitative changes in the MAE landscape driven by structural changes, (v) colossal values of the magnetic anisotropy Δ E ≃45 meV per atom in Co2/G , (vi) EF-induced spin-reorientation transitions in Co3/G , and (vii) reversibly tunable coercive field and blocking temperatures, which in some cases allow a barrierless magnetization reversal of the cluster. These remarkable electric and magnetic fingerprints open new possibilities of characterizing and exploiting the size- and structural-dependent properties of magnetic nanostructures at surfaces.

Persistence of Mixed and Non-intermediate Valence in the High-Pressure Structure of Silver(I,III) Oxide, AgO: A Combined Raman, X-ray Diffraction (XRD), and Density Functional Theory (DFT) Study.

PubMed

Grzelak, Adam; Gawraczyński, Jakub; Jaroń, Tomasz; Somayazulu, Maddury; Derzsi, Mariana; Struzhkin, Viktor; Grochala, Wojciech

2017-05-15

The X-ray diffraction data collected up to ca. 56 GPa and the Raman spectra measured up to 74.8 GPa for AgO, or Ag I Ag III O 2 , which is a prototypical mixed valence (disproportionated) oxide, indicate that two consecutive phase transitions occur: the first-order phase transition occurs between 16.1 GPa and 19.7 GPa, and a second-order phase transition occurs at ca. 40 GPa. All polymorphic forms host the square planar [Ag III O 4 ] units typical of low-spin Ag III . The disproportionated Imma form persists at least up to 74.8 GPa, as indicated by Raman spectra. Theoretical hybrid density functional theory (DFT) calculations show that the first-order transition is phonon-driven. AgO stubbornly remains disproportionated up to at least 100 GPa-in striking contrast to its copper analogue-and the fundamental band gap of AgO is ∼0.3 eV at this pressure and is weakly pressure-dependent. Metallization of AgO is yet to be achieved.

Bose–Einstein condensation versus Dicke–Hepp–Lieb transition in an optical cavity

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

Piazza, Francesco, E-mail: francesco.piazza@ph.tum.de; Strack, Philipp; Zwerger, Wilhelm

We provide an exact solution for the interplay between Bose–Einstein condensation and the Dicke–Hepp–Lieb self-organization transition of an ideal Bose gas trapped inside a single-mode optical cavity and subject to a transverse laser drive. Based on an effective action approach, we determine the full phase diagram at arbitrary temperature, which features a bi-critical point where the transitions cross. We calculate the dynamically generated band structure of the atoms and the associated suppression of the critical temperature for Bose–Einstein condensation in the phase with a spontaneous periodic density modulation. Moreover, we determine the evolution of the polariton spectrum due to themore » coupling of the cavity photons and the atomic field near the self-organization transition, which is quite different above or below the Bose–Einstein condensation temperature. At low temperatures, the critical value of the Dicke–Hepp–Lieb transition decreases with temperature and thus thermal fluctuations can enhance the tendency to a periodic arrangement of the atoms. -- Highlights: •Atoms inside a driven cavity can undergo two transitions: self-organization and BEC. •The phase diagram has four phases which coexist at a bi-critical point. •Atom–cavity coupling creates a dynamical lattice for the atoms. •Finite temperature can enhance the tendency towards self-organization. •We calculate the detailed spectrum of the polaritonic excitations.« less

Thermodynamics and kinetics of RNA tertiary structure formation in the junctionless hairpin ribozyme.

PubMed

White, Neil A; Hoogstraten, Charles G

2017-09-01

The hairpin ribozyme consists of two RNA internal loops that interact to form the catalytically active structure. This docking transition is a rare example of intermolecular formation of RNA tertiary structure without coupling to helix annealing. We have used temperature-dependent surface plasmon resonance (SPR) to characterize the thermodynamics and kinetics of RNA tertiary structure formation for the junctionless form of the ribozyme, in which loops A and B reside on separate molecules. We find docking to be strongly enthalpy-driven and to be accompanied by substantial activation barriers for association and dissociation, consistent with the structural reorganization of both internal loops upon complex formation. Comparisons with the parallel analysis of a ribozyme variant carrying a 2'-O-methyl modification at the self-cleavage site and with published data in other systems reveal a surprising diversity of thermodynamic signatures, emphasizing the delicate balance of contributions to the free energy of formation of RNA tertiary structure. Copyright © 2017 Elsevier B.V. All rights reserved.

Real-time observation of fluctuations at the driven-dissipative Dicke phase transition

PubMed Central

Brennecke, Ferdinand; Mottl, Rafael; Baumann, Kristian; Landig, Renate; Donner, Tobias; Esslinger, Tilman

2013-01-01

We experimentally study the influence of dissipation on the driven Dicke quantum phase transition, realized by coupling external degrees of freedom of a Bose–Einstein condensate to the light field of a high-finesse optical cavity. The cavity provides a natural dissipation channel, which gives rise to vacuum-induced fluctuations and allows us to observe density fluctuations of the gas in real-time. We monitor the divergence of these fluctuations over two orders of magnitude while approaching the phase transition, and observe a behavior that deviates significantly from that expected for a closed system. A correlation analysis of the fluctuations reveals the diverging time scale of the atomic dynamics and allows us to extract a damping rate for the external degree of freedom of the atoms. We find good agreement with our theoretical model including dissipation via both the cavity field and the atomic field. Using a dissipation channel to nondestructively gain information about a quantum many-body system provides a unique path to study the physics of driven-dissipative systems. PMID:23818599

The role of current sheet formation in driven plasmoid reconnection in laser-produced plasma bubbles

NASA Astrophysics Data System (ADS)

Lezhnin, Kirill; Fox, William; Bhattacharjee, Amitava

2017-10-01

We conduct a multiparametric study of driven magnetic reconnection relevant to recent experiments on colliding magnetized laser produced plasmas using the PIC code PSC. Varying the background plasma density, plasma resistivity, and plasma bubble geometry, the results demonstrate a variety of reconnection behavior and show the coupling between magnetic reconnection and global fluid evolution of the system. We consider both collision of two radially expanding bubbles where reconnection is driven through an X-point, and collision of two parallel fields where reconnection must be initiated by the tearing instability. Under various conditions, we observe transitions between fast, collisionless reconnection to a Sweet-Parker-like slow reconnection to complete stalling of the reconnection. By varying plasma resistivity, we observe the transition between fast and slow reconnection at Lundquist number S 103 . The transition from plasmoid reconnection to a single X-point reconnection also happens around S 103 . We find that the criterion δ /di < 1 is necessary for fast reconnection onset. Finally, at sufficiently high background density, magnetic reconnection can be suppressed, leading to bouncing motion of the magnetized plasma bubbles.

Prediction of nonlinear evolution character of energetic-particle-driven instabilities

DOE PAGES

Duarte, Vinicius N.; Berk, H. L.; Gorelenkov, N. N.; ...

2017-03-17

A general criterion is proposed and found to successfully predict the emergence of chirping oscillations of unstable Alfvénic eigenmodes in tokamak plasma experiments. The model includes realistic eigenfunction structure, detailed phase-space dependences of the instability drive, stochastic scattering and the Coulomb drag. The stochastic scattering combines the effects of collisional pitch angle scattering and micro-turbulence spatial diffusion. Furthermore, the latter mechanism is essential to accurately identify the transition between the fixed-frequency mode behavior and rapid chirping in tokamaks and to resolve the disparity with respect to chirping observation in spherical and conventional tokamaks.

Prediction of nonlinear evolution character of energetic-particle-driven instabilities

NASA Astrophysics Data System (ADS)

Duarte, V. N.; Berk, H. L.; Gorelenkov, N. N.; Heidbrink, W. W.; Kramer, G. J.; Nazikian, R.; Pace, D. C.; Podestà, M.; Tobias, B. J.; Van Zeeland, M. A.

2017-05-01

A general criterion is proposed and found to successfully predict the emergence of chirping oscillations of unstable Alfvénic eigenmodes in tokamak plasma experiments. The model includes realistic eigenfunction structure, detailed phase-space dependences of the instability drive, stochastic scattering and the Coulomb drag. The stochastic scattering combines the effects of collisional pitch angle scattering and micro-turbulence spatial diffusion. The latter mechanism is essential to accurately identify the transition between the fixed-frequency mode behavior and rapid chirping in tokamaks and to resolve the disparity with respect to chirping observation in spherical and conventional tokamaks.

Landau-Zener extension of the Tavis-Cummings model: Structure of the solution

DOE PAGES

Sun, Chen; Sinitsyn, Nikolai A.

2016-09-07

We explore the recently discovered solution of the driven Tavis-Cummings model (DTCM). It describes interaction of an arbitrary number of two-level systems with a bosonic mode that has linearly time-dependent frequency. We derive compact and tractable expressions for transition probabilities in terms of the well-known special functions. In this form, our formulas are suitable for fast numerical calculations and analytical approximations. As an application, we obtain the semiclassical limit of the exact solution and compare it to prior approximations. Furthermore, we also reveal connection between DTCM and q-deformed binomial statistics.

Polymorphic transformation of helical flagella of bacteria

NASA Astrophysics Data System (ADS)

Lim, Sookkyung; Howard Berg Collaboration; William Ko Collaboration; Yongsam Kim Collaboration; Wanho Lee Collaboration; Charles Peskin Collaboration

2016-11-01

Bacteria such as E. coli swim in an aqueous environment by utilizing the rotation of flagellar motors and alternate two modes of motility, runs and tumbles. Runs are steady forward swimming driven by bundles of flagellar filaments whose motors are turning CCW; tumbles involve a reorientation of the direction of swimming triggered by motor reversals. During tumbling, the helical flagellum undergoes polymorphic transformations, which is a local change in helical pitch, helical radius, and handedness. In this work, we investigate the underlying mechanism of structural conformation and how this polymorphic transition plays a role in bacterial swimming. National Science Foundation.

Nonequilibrium Phase Transition in a Periodically Driven XY Spin Chain

NASA Astrophysics Data System (ADS)

Prosen, Tomaž; Ilievski, Enej

2011-08-01

We present a general formulation of Floquet states of periodically time-dependent open Markovian quasifree fermionic many-body systems in terms of a discrete Lyapunov equation. Illustrating the technique, we analyze periodically kicked XY spin-(1)/(2) chain which is coupled to a pair of Lindblad reservoirs at its ends. A complex phase diagram is reported with reentrant phases of long range and exponentially decaying spin-spin correlations as some of the system’s parameters are varied. The structure of phase diagram is reproduced in terms of counting nontrivial stationary points of Floquet quasiparticle dispersion relation.

Collective Modes and Structural Modulation in Ni-Mn-Ga(Co) Martensite Thin Films Probed by Femtosecond Spectroscopy and Scanning Tunneling Microscopy.

PubMed

Schubert, M; Schaefer, H; Mayer, J; Laptev, A; Hettich, M; Merklein, M; He, C; Rummel, C; Ristow, O; Großmann, M; Luo, Y; Gusev, V; Samwer, K; Fonin, M; Dekorsy, T; Demsar, J

2015-08-14

The origin of the martensitic transition in the magnetic shape memory alloy Ni-Mn-Ga has been widely discussed. While several studies suggest it is electronically driven, the adaptive martensite model reproduced the peculiar nonharmonic lattice modulation. We used femtosecond spectroscopy to probe the temperature and doping dependence of collective modes, and scanning tunneling microscopy revealed the corresponding static modulations. We show that the martensitic phase can be described by a complex charge-density wave tuned by magnetic ordering and strong electron-lattice coupling.

Collective Modes and Structural Modulation in Ni-Mn-Ga(Co) Martensite Thin Films Probed by Femtosecond Spectroscopy and Scanning Tunneling Microscopy

NASA Astrophysics Data System (ADS)

Schubert, M.; Schaefer, H.; Mayer, J.; Laptev, A.; Hettich, M.; Merklein, M.; He, C.; Rummel, C.; Ristow, O.; Großmann, M.; Luo, Y.; Gusev, V.; Samwer, K.; Fonin, M.; Dekorsy, T.; Demsar, J.

2015-08-01

The origin of the martensitic transition in the magnetic shape memory alloy Ni-Mn-Ga has been widely discussed. While several studies suggest it is electronically driven, the adaptive martensite model reproduced the peculiar nonharmonic lattice modulation. We used femtosecond spectroscopy to probe the temperature and doping dependence of collective modes, and scanning tunneling microscopy revealed the corresponding static modulations. We show that the martensitic phase can be described by a complex charge-density wave tuned by magnetic ordering and strong electron-lattice coupling.

Pictures of transit innovations : collected from federally supported research and development projects

DOT National Transportation Integrated Search

2000-01-01

This booklet is picture-driven. As such, it cannot be considered an accurate historical record of transit research and development sponsored by the U.S. Department of Transportation's Urban Mass Transportation Administration (UMTA), and its successor...

Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders A Fe 2 X 3 ( A = Ba , K ; X = S , Se )

DOE PAGES

Zhang, Yang; Lin, Lingfang; Zhang, Jun -Jie; ...

2017-03-15

The recent discovery of superconductivity in BaFe 2S 3 has stimulated considerable interest in 123-type iron chalcogenides. This material is the first reported iron-based two-leg ladder superconductor, as opposed to the prevailing two-dimensional layered structures of the iron superconductor family. Once the hydrostatic pressure exceeds 11 GPa, BaFe 2S 3 changes from a semiconductor to a superconductor below 24 K. Although previous calculations correctly explained its ground-state magnetic state and electronic structure, the pressure-induced phase transition was not successfully reproduced. In this work, our first-principles calculations show that with increasing pressure the lattice constants as well as local magnetic momentsmore » are gradually suppressed, followed by a first-order magnetic transition at a critical pressure, with local magnetic moments dropping to zero suddenly. Our calculations suggest that the self-doping caused by electrons transferred from S to Fe may play a key role in this transition. The development of a nonmagnetic metallic phase at high pressure may pave the way to superconductivity. As extensions of this effort, two other 123-type iron chalcogenides, KFe 2S 3 and KFe 2Se 3, have also been investigated. KFe 2S 3 also displays a first-order transition with increasing pressure, but KFe 2Se 3 shows instead a second-order or weakly first-order transition. Here, the required pressures for KFe 2S 3 and KFe 2Se 3 to quench the magnetism are higher than for BaFe 2S 3. Further experiments could confirm the predicted first-order nature of the transition in BaFe 2S 3 and KFe 2S 3, as well as the possible metallic/superconductivity state in other 123-type iron chalcogenides under high pressure.« less

Confinement-induced liquid crystalline transitions in amyloid fibril cholesteric tactoids

NASA Astrophysics Data System (ADS)

Nyström, Gustav; Arcari, Mario; Mezzenga, Raffaele

2018-04-01

Chirality is ubiquitous in nature and plays crucial roles in biology, medicine, physics and materials science. Understanding and controlling chirality is therefore an important research challenge with broad implications. Unlike other chiral colloids, such as nanocellulose or filamentous viruses, amyloid fibrils form nematic phases but appear to miss their twisted form, the cholesteric or chiral nematic phases, despite a well-defined chirality at the single fibril level. Here we report the discovery of cholesteric phases in amyloids, using β-lactoglobulin fibrils shortened by shear stresses. The physical behaviour of these new cholesteric materials exhibits unprecedented structural complexity, with confinement-driven ordering transitions between at least three types of nematic and cholesteric tactoids. We use energy functional theory to rationalize these results and observe a chirality inversion from the left-handed amyloids to right-handed cholesteric droplets. These findings deepen our understanding of cholesteric phases, advancing their use in soft nanotechnology, nanomaterial templating and self-assembly.

Amorphous ices explained in terms of nonequilibrium phase transitions in supercooled water

NASA Astrophysics Data System (ADS)

Limmer, David; Chandler, David

2013-03-01

We analyze the phase diagram of supercooled water out-of-equilibrium using concepts from space-time thermodynamics and the dynamic facilitation theory of the glass transition, together with molecular dynamics simulations. We find that when water is driven out-of-equilibrium, it can exist in multiple amorphous states. In contrast, we find that when water is at equilibrium, it can exist in only one liquid state. The amorphous non-equilibrium states are solids, distinguished from the liquid by their lack of mobility, and distinguished from each other by their different densities and local structure. This finding explains the experimentally observed polyamorphism of water as a class of nonequilibrium phenomena involving glasses of different densities. While the amorphous solids can be long lived, they are thermodynamically unstable. When allowed to relax to equilibrium, they crystallize with pathways that pass first through liquid state configurations and then to ordered ice.

Effect of transition dipole phase on high-order-harmonic generation in solid materials

NASA Astrophysics Data System (ADS)

Jiang, Shicheng; Wei, Hui; Chen, Jigen; Yu, Chao; Lu, Ruifeng; Lin, C. D.

2017-11-01

High-order harmonic spectra from solid materials driven by single-color multicycle laser fields sometimes contain even harmonics. In this work we attribute the appearance of even harmonics to the nonzero transition dipole phase (TDP) when the solid system has broken symmetry. By calculating the harmonic efficiency from graphene and gapped graphene by using the semiconductor Bloch equations under the tight-binding approximation, we demonstrate the role of the TDP, which has been ignored for a long time. When the crystal has inversion symmetry, or reflection symmetry with the symmetry plane perpendicular to the laser polarization direction, the TDP can be neglected. Without such symmetry, however, the TDP will lead to the appearance of even harmonics. We further show that the TDP is sensitive to the crystal geometry. To extract the structure information from the harmonic spectra of a solid the TDP cannot be ignored.

Transition from Irradiation-Induced Amorphization to Crystallization in Nanocrystalline Silicon Carbide

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

Jiang, Weilin; Jiao, Liang; Wang, Haiyan

2011-12-01

Response to irradiation of nanocrystalline 3C-SiC is studied using 2 MeV Au+ ions near the critical temperature for amorphization and is compared to the behavior of its monocrystalline counterpart under the identical irradiation conditions. The irradiated samples have been characterized using in-situ ion channeling, ex-situ x-ray diffraction, and helium ion microscopy. Compared to monocrystalline 3C-SiC, a faster amorphization process in the nanocrystalline material (average grain size = 3.3 nm) is observed at 500 K. However, the nanograin grows with increasing ion fluence at 550 K and the grain size tends to saturate at high fluences. The striking contrast demonstrates amore » sharp transition from irradiation-induced interface-driven amorphization at 500 K to crystallization at 550 K. The results could show potential impacts of nanocrystalline SiC on nuclear fuel cladding and structural components of next-generation nuclear energy systems.« less

Interface engineering of quantum Hall effects in digital transition metal oxide heterostructures.

PubMed

Xiao, Di; Zhu, Wenguang; Ran, Ying; Nagaosa, Naoto; Okamoto, Satoshi

2011-12-20

Topological insulators are characterized by a non-trivial band topology driven by the spin-orbit coupling. To fully explore the fundamental science and application of topological insulators, material realization is indispensable. Here we predict, based on tight-binding modelling and first-principles calculations, that bilayers of perovskite-type transition-metal oxides grown along the [111] crystallographic axis are potential candidates for two-dimensional topological insulators. The topological band structure of these materials can be fine-tuned by changing dopant ions, substrates and external gate voltages. We predict that LaAuO(3) bilayers have a topologically non-trivial energy gap of about 0.15 eV, which is sufficiently large to realize the quantum spin Hall effect at room temperature. Intriguing phenomena, such as fractional quantum Hall effect, associated with the nearly flat topologically non-trivial bands found in e(g) systems are also discussed.

Lag-driven motion in front propagation

NASA Astrophysics Data System (ADS)

Amor, Daniel R.; Fort, Joaquim

2013-10-01

Front propagation is a ubiquitous phenomenon. It arises in physical, biological and cross-disciplinary systems as diverse as flame propagation, superconductors, virus infections, cancer spread or transitions in human prehistory. Here we derive a single, approximate front speed from three rather different time-delayed reaction-diffusion models, suggesting a general law. According to our approximate speed, fronts are crucially driven by the lag times (periods during which individuals or particles do not move). Rather surprisingly, the approximate speed is able to explain the observed spread rates of completely different biophysical systems such as virus infections, the Neolithic transition in Europe, and postglacial tree recolonizations.

Nonlinear signaling on biological networks: The role of stochasticity and spectral clustering

NASA Astrophysics Data System (ADS)

Hernandez-Hernandez, Gonzalo; Myers, Jesse; Alvarez-Lacalle, Enrique; Shiferaw, Yohannes

2017-03-01

Signal transduction within biological cells is governed by networks of interacting proteins. Communication between these proteins is mediated by signaling molecules which bind to receptors and induce stochastic transitions between different conformational states. Signaling is typically a cooperative process which requires the occurrence of multiple binding events so that reaction rates have a nonlinear dependence on the amount of signaling molecule. It is this nonlinearity that endows biological signaling networks with robust switchlike properties which are critical to their biological function. In this study we investigate how the properties of these signaling systems depend on the network architecture. Our main result is that these nonlinear networks exhibit bistability where the network activity can switch between states that correspond to a low and high activity level. We show that this bistable regime emerges at a critical coupling strength that is determined by the spectral structure of the network. In particular, the set of nodes that correspond to large components of the leading eigenvector of the adjacency matrix determines the onset of bistability. Above this transition the eigenvectors of the adjacency matrix determine a hierarchy of clusters, defined by its spectral properties, which are activated sequentially with increasing network activity. We argue further that the onset of bistability occurs either continuously or discontinuously depending upon whether the leading eigenvector is localized or delocalized. Finally, we show that at low network coupling stochastic transitions to the active branch are also driven by the set of nodes that contribute more strongly to the leading eigenvector. However, at high coupling, transitions are insensitive to network structure since the network can be activated by stochastic transitions of a few nodes. Thus this work identifies important features of biological signaling networks that may underlie their biological function.

Numerical simulations of current generation and dynamo excitation in a mechanically forced turbulent flow.

PubMed

Bayliss, R A; Forest, C B; Nornberg, M D; Spence, E J; Terry, P W

2007-02-01

The role of turbulence in current generation and self-excitation of magnetic fields has been studied in the geometry of a mechanically driven, spherical dynamo experiment, using a three-dimensional numerical computation. A simple impeller model drives a flow that can generate a growing magnetic field, depending on the magnetic Reynolds number Rm=micro0sigmaVa and the fluid Reynolds number Re=Vanu of the flow. For Re<420, the flow is laminar and the dynamo transition is governed by a threshold of Rmcrit=100, above which a growing magnetic eigenmode is observed that is primarily a dipole field transverse to the axis of symmetry of the flow. In saturation, the Lorentz force slows the flow such that the magnetic eigenmode becomes marginally stable. For Re>420 and Rm approximately 100 the flow becomes turbulent and the dynamo eigenmode is suppressed. The mechanism of suppression is a combination of a time varying large-scale field and the presence of fluctuation driven currents (such as those predicted by the mean-field theory), which effectively enhance the magnetic diffusivity. For higher Rm, a dynamo reappears; however, the structure of the magnetic field is often different from the laminar dynamo. It is dominated by a dipolar magnetic field aligned with the axis of symmetry of the mean-flow, which is apparently generated by fluctuation-driven currents. The magnitude and structure of the fluctuation-driven currents have been studied by applying a weak, axisymmetric seed magnetic field to laminar and turbulent flows. An Ohm's law analysis of the axisymmetric currents allows the fluctuation-driven currents to be identified. The magnetic fields generated by the fluctuations are significant: a dipole moment aligned with the symmetry axis of the mean-flow is generated similar to those observed in the experiment, and both toroidal and poloidal flux expulsion are observed.

Signatures of a dissipative phase transition in photon correlation measurements

NASA Astrophysics Data System (ADS)

Fink, Thomas; Schade, Anne; Höfling, Sven; Schneider, Christian; Imamoglu, Ataç

2018-04-01

Understanding and characterizing phase transitions in driven-dissipative systems constitutes a new frontier for many-body physics1-8. A generic feature of dissipative phase transitions is a vanishing gap in the Liouvillian spectrum9, which leads to long-lived deviations from the steady state as the system is driven towards the transition. Here, we show that photon correlation measurements can be used to characterize the corresponding critical slowing down of non-equilibrium dynamics. We focus on the extensively studied phenomenon of optical bistability in GaAs cavity polaritons10,11, which can be described as a first-order dissipative phase transition12-14. Increasing the excitation strength towards the bistable range results in an increasing photon-bunching signal along with a decay time that is prolonged by more than nine orders of magnitude as compared with that of single polaritons. In the limit of strong polariton interactions leading to pronounced quantum fluctuations, the mean-field bistability threshold is washed out. Nevertheless, the functional form with which the Liouvillian gap closes as the thermodynamic limit is approached provides a signature of the emerging dissipative phase transition. Our results establish photon correlation measurements as an invaluable tool for studying dynamical properties of dissipative phase transitions without requiring phase-sensitive interferometric measurements.

Investigation of transition from thermal- to solutal-Marangoni flow in dilute alcohol/water mixtures using nano-plasmonic heaters

NASA Astrophysics Data System (ADS)

Namura, Kyoko; Nakajima, Kaoru; Suzuki, Motofumi

2018-02-01

We experimentally investigated Marangoni flows around a microbubble in diluted 1-butanol/water, 2-propanol/water, and ethanol/water mixtures using the thermoplasmonic effect of gold nanoisland film. A laser spot on the gold nanoisland film acted as a highly localized heat source that was utilized to generate stable air microbubbles with diameters of 32-48 μm in the fluid and to induce a steep temperature gradient on the bubble surface. The locally heated bubble has a flow along the bubble surface, with the flow direction showing a clear transition depending on the alcohol concentrations. The fluid is driven from the hot to cold regions when the alcohol concentration is lower than the transition concentration, whereas it is driven from the cold to hot regions when the concentration is higher than the transition concentration. In addition, the transition concentration increases as the carbon number of the alcohol decreases. The observed flow direction transition is explained by the balance of the thermal- and solutal-Marangoni forces that are cancelled out for the transition concentration. The selective evaporation of the alcohol at the locally heated surface allows us to generate stable and rapid thermoplasmonic solutal-Marangoni flows in the alcohol/water mixtures.

Interface-engineered oxygen octahedral coupling in manganite heterostructures

NASA Astrophysics Data System (ADS)

Huijben, M.; Koster, G.; Liao, Z. L.; Rijnders, G.

2017-12-01

Control of the oxygen octahedral coupling (OOC) provides a large degree of freedom to manipulate physical phenomena in complex oxide heterostructures. Recently, local tuning of the tilt angle has been found to control the magnetic anisotropy in ultrathin films of manganites and ruthenates, while symmetry control can manipulate the metal insulator transition in nickelate thin films. The required connectivity of the octahedra across the heterostructure interface enforces a geometric constraint to the 3-dimensional octahedral network in epitaxial films. Such geometric constraint will either change the tilt angle to retain the connectivity of the corner shared oxygen octahedral network or guide the formation of a specific symmetry throughout the epitaxial film. Here, we will discuss the control of OOC in manganite heterostructures by interface-engineering. OOC driven magnetic and transport anisotropies have been realized in LSMO/NGO heterostructures. Competition between the interfacial OOC and the strain further away from the interface leads to a thickness driven sharp transition of the anisotropic properties. Furthermore, octahedral relaxation leading to a change of p-d hybridization driven by interfacial OOC appears to be the strongest factor in thickness related variations of magnetic and transport properties in epitaxial LSMO films on NGO substrates. The results unequivocally link the atomic structure near the interfaces to the macroscopic properties. The strong correlation between a controllable oxygen network and the functionalities will have significant impact on both fundamental research and technological application of correlated perovskite heterostructures. By controlling the interfacial OOC, it is possible to pattern in 3 dimensions the magnetization to achieve non-collinear magnetization in both in-plane and out of plane directions, thus making the heterostructures promising for application in orthogonal spin transfer devices, spin oscillators, and low field sensors.

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Depinning and nonequilibrium dynamic phases of particle assemblies driven over random and ordered substrates: A review

DOE PAGES

Reichhardt, Charles; Olson Reichhardt, Cynthia Jane

2016-12-20

Here, we review the depinning and nonequilibrium phases of collectively interacting particle systems driven over random or periodic substrates. This type of system is relevant to vortices in type-II superconductors, sliding charge density waves, electron crystals, colloids, stripe and pattern forming systems, and skyrmions, and could also have connections to jamming, glassy behaviors, and active matter. These systems are also ideal for exploring the broader issues of characterizing transient and steady state nonequilibrium flow phases as well as nonequilibrium phase transitions between distinct dynamical phases, analogous to phase transitions between different equilibrium states. We discuss the differences between elastic andmore » plastic depinning on random substrates and the different types of nonequilibrium phases which are associated with specific features in the velocity-force curves, fluctuation spectra, scaling relations, and local or global particle ordering. We describe how these quantities can change depending on the dimension, anisotropy, disorder strength, and the presence of hysteresis. Within the moving phase we discuss how there can be a transition from a liquid-like state to dynamically ordered moving crystal, smectic, or nematic states. Systems with periodic or quasiperiodic substrates can have multiple nonequilibrium second or first order transitions in the moving state between chaotic and coherent phases, and can exhibit hysteresis. We also discuss systems with competing repulsive and attractive interactions, which undergo dynamical transitions into stripes and other complex morphologies when driven over random substrates. Throughout this work we highlight open issues and future directions such as absorbing phase transitions, nonequilibrium work relations, inertia, the role of non-dissipative dynamics such as Magnus effects, and how these results could be extended to the broader issues of plasticity in crystals, amorphous solids, and jamming phenomena.« less

Depinning and nonequilibrium dynamic phases of particle assemblies driven over random and ordered substrates: a review

NASA Astrophysics Data System (ADS)

Reichhardt, C.; Olson Reichhardt, C. J.

2017-02-01

We review the depinning and nonequilibrium phases of collectively interacting particle systems driven over random or periodic substrates. This type of system is relevant to vortices in type-II superconductors, sliding charge density waves, electron crystals, colloids, stripe and pattern forming systems, and skyrmions, and could also have connections to jamming, glassy behaviors, and active matter. These systems are also ideal for exploring the broader issues of characterizing transient and steady state nonequilibrium flow phases as well as nonequilibrium phase transitions between distinct dynamical phases, analogous to phase transitions between different equilibrium states. We discuss the differences between elastic and plastic depinning on random substrates and the different types of nonequilibrium phases which are associated with specific features in the velocity-force curves, fluctuation spectra, scaling relations, and local or global particle ordering. We describe how these quantities can change depending on the dimension, anisotropy, disorder strength, and the presence of hysteresis. Within the moving phase we discuss how there can be a transition from a liquid-like state to dynamically ordered moving crystal, smectic, or nematic states. Systems with periodic or quasiperiodic substrates can have multiple nonequilibrium second or first order transitions in the moving state between chaotic and coherent phases, and can exhibit hysteresis. We also discuss systems with competing repulsive and attractive interactions, which undergo dynamical transitions into stripes and other complex morphologies when driven over random substrates. Throughout this work we highlight open issues and future directions such as absorbing phase transitions, nonequilibrium work relations, inertia, the role of non-dissipative dynamics such as Magnus effects, and how these results could be extended to the broader issues of plasticity in crystals, amorphous solids, and jamming phenomena.

Depinning and heterogeneous dynamics of colloidal crystal layers under shear flow

NASA Astrophysics Data System (ADS)

Gerloff, Sascha; Klapp, Sabine H. L.

2016-12-01

Using Brownian dynamics (BD) simulations and an analytical approach we investigate the shear-induced, nonequilibrium dynamics of dense colloidal suspensions confined to a narrow slit-pore. Focusing on situations where the colloids arrange in well-defined layers with solidlike in-plane structure, the confined films display complex, nonlinear behavior such as collective depinning and local transport via density excitations. These phenomena are reminiscent of colloidal monolayers driven over a periodic substrate potential. In order to deepen this connection, we present an effective model that maps the dynamics of the shear-driven colloidal layers to the motion of a single particle driven over an effective substrate potential. This model allows us to estimate the critical shear rate of the depinning transition based on the equilibrium configuration, revealing the impact of important parameters, such as the slit-pore width and the interaction strength. We then turn to heterogeneous systems where a layer of small colloids is sheared with respect to bottom layers of large particles. For these incommensurate systems we find that the particle transport is dominated by density excitations resembling the so-called "kink" solutions of the Frenkel-Kontorova (FK) model. In contrast to the FK model, however, the corresponding "antikinks" do not move.

Metal-insulator and charge ordering transitions in oxide nanostructures

NASA Astrophysics Data System (ADS)

Singh, Sujay Kumar

Strongly correlated oxides are a class of materials wherein interplay of various degrees of freedom results in novel electronic and magnetic phenomena. Vanadium oxides are widely studied correlated materials that exhibit metal-insulator transitions (MIT) in a wide temperature range from 70 K to 380 K. In this Thesis, results from electrical transport measurements on vanadium dioxide (VO2) and vanadium oxide bronze (MxV 2O5) (where M: alkali, alkaline earth, and transition metal cations) are presented and discussed. Although the MIT in VO2 has been studied for more than 50 years, the microscopic origin of the transition is still debated since a slew of external parameters such as light, voltage, and strain are found to significantly alter the transition. Furthermore, recent works on electrically driven switching in VO2 have shown that the role of Joule heating to be a major cause as opposed to electric field. We explore the mechanisms behind the electrically driven switching in single crystalline nanobeams of VO2 through DC and AC transport measurements. The harmonic analysis of the AC measurement data shows that non-uniform Joule heating causes electronic inhomogeneities to develop within the nanobeam and is responsible for driving the transition in VO2. Surprisingly, field assisted emission mechanisms such as Poole-Frenkel effect is found to be absent and the role of percolation is also identified in the electrically driven transition. This Thesis also provides a new insight into the mechanisms behind the electrolyte gating induced resistance modulation and the suppression of MIT in VO2. We show that the metallic phase of VO2 induced by electrolyte gating is due to an electrochemical process and can be both reversible and irreversible under different conditions. The kinetics of the redox processes increase with temperature; a complete suppression of the transition and the stabilization of the metallic phase are achievable by gating in the rutile metallic phase. First principles calculations show that the destabilization of the insulating phase during the gating arises due to the formation of oxygen vacancies in VO2; the rutile phase is far more amenable to electrochemical reduction as compared to the monoclinic phase, likely due to its higher electrical conductivity. The generation of oxygen vacancies appears thermodynamically favorable if the removed oxygen atoms from VO2 oxidize the anions in the ionic liquid. Finally, electronic properties of single crystalline, individual nanowires of vanadium oxide bronzes (MxVO 2O5) are presented. The intercalation effects of metal cation and the stoichiometry (x) are explored and discussed. These nanowires exhibit thermally and electrically driven charge ordering and metal to insulator transitions. The electrolyte gating measurements show resistance modulations across the phase transition but the effect is not as dramatic as in VO2.

Shock Induced Phase Changes in Forsterite and Iron Silicide

NASA Astrophysics Data System (ADS)

Newman, M.; Asimow, P.; Kraus, R. G.; Smith, R.; Coppari, F.; Eggert, J. H.; Wicks, J.; Tracy, S.; Duffy, T.

2017-06-01

The equation of state of magnesium silicates and iron alloys at the pressures and temperatures near the melt curve is important for understanding the thermal evolution and interior structure of rocky planets. Here, we present a series of laser driven shock experiments on single crystal Mg2SiO4 and textured polycrystalline iron silicide (Fe-15Si), conducted at LLE. In situ x-ray diffraction measurements were used to probe the melting transition and investigate the potential decomposition of forsterite into solid MgO and silica rich liquid and Fe-15Si in to silicon rich B2 and iron rich hcp structures. This work examines kinetic effects of chemical decomposition due to the short time scale of laser-shock experiments. Preliminary results demonstrate solid-solid and solid-liquid phase transitions on both the forsterite and Fe-15Si Hugoniots. For Fe-15Si, we observe a texture preserving martensitic transformation of D03 Fe-15Si into an hcp structure and melting at 318 GPa. For forsterite, we observe diffraction consistent with B1 MgO and melting at 215 GPa. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

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.

The effect of neutrally buoyant finite-size particles on channel flows in the laminar-turbulent transition regime

NASA Astrophysics Data System (ADS)

Loisel, Vincent; Abbas, Micheline; Masbernat, Olivier; Climent, Eric

2013-12-01

The presence of finite-size particles in a channel flow close to the laminar-turbulent transition is simulated with the Force Coupling Method which allows two-way coupling with the flow dynamics. Spherical particles with channel height-to-particle diameter ratio of 16 are initially randomly seeded in a fluctuating flow above the critical Reynolds number corresponding to single phase flow relaminarization. When steady-state is reached, the particle volume fraction is homogeneously distributed in the channel cross-section (ϕ ≅ 5%) except in the near-wall region where it is larger due to inertia-driven migration. Turbulence statistics (intensity of velocity fluctuations, small-scale vortical structures, wall shear stress) calculated in the fully coupled two-phase flow simulations are compared to single-phase flow data in the transition regime. It is observed that particles increase the transverse r.m.s. flow velocity fluctuations and they break down the flow coherent structures into smaller, more numerous and sustained eddies, preventing the flow to relaminarize at the single-phase critical Reynolds number. When the Reynolds number is further decreased and the suspension flow becomes laminar, the wall friction coefficient recovers the evolution of the laminar single-phase law provided that the suspension viscosity is used in the Reynolds number definition. The residual velocity fluctuations in the suspension correspond to a regime of particulate shear-induced agitation.

Reynolds-number-dependent dynamical transitions on hydrodynamic synchronization modes of externally driven colloids

NASA Astrophysics Data System (ADS)

Oyama, Norihiro; Teshigawara, Kosuke; Molina, John Jairo; Yamamoto, Ryoichi; Taniguchi, Takashi

2018-03-01

The collective dynamics of externally driven Np-colloidal systems (1 ≤Np≤4 ) in a confined viscous fluid have been investigated using three-dimensional direct numerical simulations with fully resolved hydrodynamics. The dynamical modes of collective particle motion are studied by changing the particle Reynolds number as determined by the strength of the external driving force and the confining wall distance. For a system with Np=3 , we found that at a critical Reynolds number a dynamical mode transition occurs from the doublet-singlet mode to the triplet mode, which has not been reported experimentally. The dynamical mode transition was analyzed in detail from the following two viewpoints: (1) spectrum analysis of the time evolution of a tagged particle velocity and (2) the relative acceleration of the doublet cluster with respect to the singlet particle. For a system with Np=4 , we found similar dynamical mode transitions from the doublet-singlet-singlet mode to the triplet-singlet mode and further to the quartet mode.

Reynolds-number-dependent dynamical transitions on hydrodynamic synchronization modes of externally driven colloids.

PubMed

Oyama, Norihiro; Teshigawara, Kosuke; Molina, John Jairo; Yamamoto, Ryoichi; Taniguchi, Takashi

2018-03-01

The collective dynamics of externally driven N_{p}-colloidal systems (1≤N_{p}≤4) in a confined viscous fluid have been investigated using three-dimensional direct numerical simulations with fully resolved hydrodynamics. The dynamical modes of collective particle motion are studied by changing the particle Reynolds number as determined by the strength of the external driving force and the confining wall distance. For a system with N_{p}=3, we found that at a critical Reynolds number a dynamical mode transition occurs from the doublet-singlet mode to the triplet mode, which has not been reported experimentally. The dynamical mode transition was analyzed in detail from the following two viewpoints: (1) spectrum analysis of the time evolution of a tagged particle velocity and (2) the relative acceleration of the doublet cluster with respect to the singlet particle. For a system with N_{p}=4, we found similar dynamical mode transitions from the doublet-singlet-singlet mode to the triplet-singlet mode and further to the quartet mode.

Lamont-Doherty's Secondary School Field Research Program: Institutionalizing outreach to secondary school students at a soft-money research institute

NASA Astrophysics Data System (ADS)

Sambrotto, R.

2015-12-01

The Secondary School Field Research Program is a field and laboratory internship for high school students at the Lamont-Doherty Earth Observatory. Over the past 11 years it has grown into a significant program, engaging approximately 50 high school and college students each summer, most of them from ethnic and economic groups that are under-represented in the STEM fields. The internships are based on research-driven science questions on estuarine physics, chemistry, ecology and the paleo-environment. Field studies are linked to associated laboratory analyses whose results are reported by the students as a final project. For the past two years, we have focused on the transition to an institutional program, with sustainable funding and organizational structures. At a grant-driven institution whose mission is largely restricted to basic research, institutionalization has not been an easy task. To leverage scarce resources we have implemented a layered structure that relies on near-peer mentoring. So a typical research team might include a mix of new and more experienced high school students, a college student, a high school science teacher and a Lamont researcher as a mentor. Graduates of the program are employed to assist with administration. Knowledge and best practices diffuse through the organization in an organic, if not entirely structured, fashion. We have found that a key to long-term funding has been survival: as we have sustained a successful program and developed a model adapted to Lamont's unique environment, we have attracted longer term core financing on which grant-driven extensions can be built. The result is a highly flexible program that is student-centered in the context of a broader research culture connecting our participants with the advantages of working at a premier soft-money research institution.

Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization

NASA Astrophysics Data System (ADS)

Ryder, Matthew R.; Civalleri, Bartolomeo; Bennett, Thomas D.; Henke, Sebastian; Rudić, Svemir; Cinque, Gianfelice; Fernandez-Alonso, Felix; Tan, Jin-Chong

2014-11-01

We present an unambiguous identification of low-frequency terahertz vibrations in the archetypal imidazole-based metal-organic framework (MOF) materials: ZIF-4, ZIF-7, and ZIF-8, all of which adopt a zeolite-like nanoporous structure. Using inelastic neutron scattering and synchrotron radiation far-infrared absorption spectroscopy, in conjunction with density functional theory (DFT), we have pinpointed all major sources of vibrational modes. Ab initio DFT calculations revealed the complex nature of the collective THz modes, which enable us to establish detailed correlations with experiments. We discover that low-energy conformational dynamics offers multiple pathways to elucidate novel physical phenomena observed in MOFs. New evidence demonstrates that THz modes are intrinsically linked, not only to anomalous elasticity underpinning gate-opening and pore-breathing mechanisms, but also to shear-induced phase transitions and the onset of structural instability.

Spin-polarized surface resonances accompanying topological surface state formation

PubMed Central

Jozwiak, Chris; Sobota, Jonathan A.; Gotlieb, Kenneth; Kemper, Alexander F.; Rotundu, Costel R.; Birgeneau, Robert J.; Hussain, Zahid; Lee, Dung-Hai; Shen, Zhi-Xun; Lanzara, Alessandra

2016-01-01

Topological insulators host spin-polarized surface states born out of the energetic inversion of bulk bands driven by the spin-orbit interaction. Here we discover previously unidentified consequences of band-inversion on the surface electronic structure of the topological insulator Bi2Se3. By performing simultaneous spin, time, and angle-resolved photoemission spectroscopy, we map the spin-polarized unoccupied electronic structure and identify a surface resonance which is distinct from the topological surface state, yet shares a similar spin-orbital texture with opposite orientation. Its momentum dependence and spin texture imply an intimate connection with the topological surface state. Calculations show these two distinct states can emerge from trivial Rashba-like states that change topology through the spin-orbit-induced band inversion. This work thus provides a compelling view of the coevolution of surface states through a topological phase transition, enabled by the unique capability of directly measuring the spin-polarized unoccupied band structure. PMID:27739428

Pressure driven topological semi metallic phase in SrTe

NASA Astrophysics Data System (ADS)

Kunduru, Lavanya; Roshan, S. C. Rakesh; Yedukondalu, N.; Sainath, M.

2018-05-01

We have investigated the structural, electronic properties and Fermi surface topology of SrTe under high pressure up to 50 GPa based on density functional theory calculations. We predict that SrTe undergoes a structural phase transition from NaCl (B1) to CsCl (B2)-type structure at 14.7 GPa which is consistent with the experimental observations as well as with previous theoretical studies. The ambient (B1) and high pressure (B2) phases are found to be indirect band gap semiconductors and upon further compression B2 phase turns into a nontrivial topological semimetal. Interestingly, we have observed that B2 phase of SrTe has band inversion at Γ and M symmetry directions which lead to formation of 3D topological nodal line semimetal at high pressure which is analogous to CaTe and Cu3PdN due to nontrivial band topology.

Magnetic structure driven ferroelectricity and large magnetoelectric coupling in antiferromagnet Co4Nb2O9

NASA Astrophysics Data System (ADS)

Srivastava, P.; Chaudhary, S.; Maurya, V.; Saha, J.; Kaushik, S. D.; Siruguri, V.; Patnaik, S.

2018-05-01

Synthesis and extensive structural, pyroelectric, magnetic, dielectric and magneto-electric characterizations are reported for polycrystalline Co4Nb2O9 towards unraveling the multiferroic ground state. Magnetic measurements confirm that Co4Nb2O9 becomes an anti-ferromagnet at around 28 K. Associated with the magnetic phase transition, a sharp peak in pyroelectric current indicates the appearance of strong magneto-electric coupling below Neel temperature (TN) along with large coupling constant upto 17.8 μC/m2T. Using temperature oscillation technique, we establish Co4Nb2O9 to be a genuine multiferroic with spontaneous electric polarization in the anti-ferromagnetic state in the absence of magnetic field poling. This is in agreement with our low temperature neutron diffraction studies that show the magnetic structure of Co4Nb2O9 to be that of a non-collinear anti-ferromagnet with ferroelectric ground state.

Ballistic aggregation in systems of inelastic particles: Cluster growth, structure, and aging

NASA Astrophysics Data System (ADS)

Paul, Subhajit; Das, Subir K.

2017-07-01

We study far-from-equilibrium dynamics in models of freely cooling granular gas and ballistically aggregating compact clusters. For both the cases, from event-driven molecular dynamics simulations, we have presented detailed results on structure and dynamics in space dimensions d =1 and 2. Via appropriate analyses it has been confirmed that the ballistic aggregation mechanism applies in d =1 granular gases as well. Aging phenomena for this mechanism, in both the dimensions, have been studied via the two-time density autocorrelation function. This quantity is demonstrated to exhibit scaling property similar to that in the standard phase transition kinetics. The corresponding functional forms have been quantified and the outcomes have been discussed in connection with the structural properties. Our results on aging establish a more complete equivalence between the granular gas and the ballistic aggregation models in d =1 .

Blowing magnetic skyrmion bubbles

DOE PAGES

Jiang, Wanjun; Upadhyaya, Pramey; Zhang, Wei; ...

2015-06-11

The formation of soap bubbles from thin films is accompanied by topological transitions. In this paper, we show how a magnetic topological structure, a skyrmion bubble, can be generated in a solid-state system in a similar manner. Using an inhomogeneous in-plane current in a system with broken inversion symmetry, we experimentally “blow” magnetic skyrmion bubbles from a geometrical constriction. The presence of a spatially divergent spin-orbit torque gives rise to instabilities of the magnetic domain structures that are reminiscent of Rayleigh-Plateau instabilities in fluid flows. We determine a phase diagram for skyrmion formation and reveal the efficient manipulation of thesemore » dynamically created skyrmions, including depinning and motion. Finally, the demonstrated current-driven transformation from stripe domains to magnetic skyrmion bubbles could lead to progress in skyrmion-based spintronics.« less

Rubber and gel origami: visco- and poro-elastic behavior of folded structures

NASA Astrophysics Data System (ADS)

Evans, Arthur; Bende, Nakul; Na, Junhee; Hayward, Ryan; Santangelo, Christian

2014-11-01

The Japanese art of origami is rapidly becoming a platform for material design, as researchers develop systematic methods to exploit the purely geometric rules that allow paper to folded without stretching. Since any thin sheet couples mechanics strongly to geometry, origami provides a natural template for generating length-scale independent structures from a variety of different materials. In this talk I discuss some of the implications of using polymeric sheets and shells over many length scales to create folded materials with tunable shapes and properties. These implications include visco-elastic snap-through transitions and poro-elastically driven micro origami. In each case, mechanical response, dynamics, and reversible folding is tuned through a combination of geometry and constitutive properties, demonstrating the efficacy of using origami principles for designing functional materials.

Current-driven orbital order-disorder transition in LaMnO3

NASA Astrophysics Data System (ADS)

Mondal, Parthasarathi; Bhattacharya, Dipten; Mandal, P.

2011-08-01

We report a significant influence of electric current on the orbital order-disorder transition in LaMnO3. The transition temperature TOO, thermal hysteresis in the resistivity ρ versus temperature T plot around TOO, and latent heat L associated with the transition decrease with an increase in current density. Eventually, at a critical current density, L reaches zero. The transition zone, on the other hand, broadens with an increase in current density. The states at ordered, disordered, and transition zones are all found to be stable within the time window from ˜10-3 to ˜104 s.

Behavioral transitions induced by speed and noise in animal aggregates

NASA Astrophysics Data System (ADS)

Cambui, Dorílson S.; Iliass, Tarras

2017-04-01

In this paper, we used a self-propelled particle model to study the transition between phases of collective behavior observed in animal aggregates. In these systems, transitions occur when individuals shift from one collective state to another. We investigated transitions induced by both the speed and the noise. Statistical quantities that characterize the phase transition driven by noise, such as order parameter, the Binder cumulant and the susceptibility were analyzed, and we used the finite-size scaling theory to estimate the critical exponent ratios β/ν and γ/ν.

A path integral approach to the Hodgkin-Huxley model

NASA Astrophysics Data System (ADS)

Baravalle, Roman; Rosso, Osvaldo A.; Montani, Fernando

2017-11-01

To understand how single neurons process sensory information, it is necessary to develop suitable stochastic models to describe the response variability of the recorded spike trains. Spikes in a given neuron are produced by the synergistic action of sodium and potassium of the voltage-dependent channels that open or close the gates. Hodgkin and Huxley (HH) equations describe the ionic mechanisms underlying the initiation and propagation of action potentials, through a set of nonlinear ordinary differential equations that approximate the electrical characteristics of the excitable cell. Path integral provides an adequate approach to compute quantities such as transition probabilities, and any stochastic system can be expressed in terms of this methodology. We use the technique of path integrals to determine the analytical solution driven by a non-Gaussian colored noise when considering the HH equations as a stochastic system. The different neuronal dynamics are investigated by estimating the path integral solutions driven by a non-Gaussian colored noise q. More specifically we take into account the correlational structures of the complex neuronal signals not just by estimating the transition probability associated to the Gaussian approach of the stochastic HH equations, but instead considering much more subtle processes accounting for the non-Gaussian noise that could be induced by the surrounding neural network and by feedforward correlations. This allows us to investigate the underlying dynamics of the neural system when different scenarios of noise correlations are considered.

Altered Enthalpy-Entropy Compensation in Picomolar Transition State Analogues of Human Purine Nucleoside Phosphorylase†

PubMed Central

Edwards, Achelle A.; Mason, Jennifer M.; Clinch, Keith; Tyler, Peter C.; Evans, Gary B.; Schramm, Vern L.

2009-01-01

Human purine nucleoside phosphorylase (PNP) belongs to the trimeric class of PNPs and is essential for catabolism of deoxyguanosine. Genetic deficiency of PNP in humans causes a specific T-cell immune deficiency and transition state analogue inhibitors of PNP are in development for treatment of T-cell cancers and autoimmune disorders. Four generations of Immucillins have been developed, each of which contains inhibitors binding with picomolar affinity to human PNP. Full inhibition of PNP occurs upon binding to the first of three subunits and binding to subsequent sites occurs with negative cooperativity. In contrast, substrate analogue and product bind without cooperativity. Titrations of human PNP using isothermal calorimetery indicate that binding of a structurally rigid first-generation Immucillin (K d = 56 pM) is driven by large negative enthalpy values (ΔH = −21.2 kcal/mol) with a substantial entropic (-TΔS) penalty. The tightest-binding inhibitors (K d = 5 to 9 pM) have increased conformational flexibility. Despite their conformational freedom in solution, flexible inhibitors bind with high affinity because of reduced entropic penalties. Entropic penalties are proposed to arise from conformational freezing of the PNP·inhibitor complex with the entropy term dominated by protein dynamics. The conformationally flexible Immucillins reduce the system entropic penalty. Disrupting the ribosyl 5’-hydroxyl interaction of transition state analogues with PNP causes favorable entropy of binding. Tight binding of the seventeen Immucillins is characterized by large enthalpic contributions, emphasizing their similarity to the transition state. By introducing flexibility into the inhibitor structure, the enthalpy-entropy compensation pattern is altered to permit tighter binding. PMID:19425594

Discharge-pumped cw gas lasers utilizing 'dressed-atom' gain media

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

Sorokin, P.P.; Glownia, J.H.; Hodgson, R.T.

The possibility of realizing an efficient gaseous laser-beam-generating medium that utilizes {lambda}-type coherently phased (i.e., 'dressed') atoms for the active laser species, but that does not inherently require the use of external laser beams for pumping, is explored. Specifically, it is investigated if multiphoton stimulated hyper-Raman scattering (SHRS) processes driven by fluorescence radiation generated in a continuous electrical discharge present within the vapor-containing cell could produce continuous-wave (cw) optical gain at the {lambda}-atom resonance frequencies {omega}{sub o} and {omega}{sub o}{sup '}. It is deduced that such gain could result from n-photon (n{>=}4) SHRS processes only if absorption of fluorescence pumpmore » light occurs in the first three transitions of the n-photon sequence representing the process unit step. Estimates of the amount of optical gain that could be produced in such a system indicate that it should be sufficient to allow multiwatt cw laser operation to occur on one set of {lambda} transitions connecting levels in a 'double-{lambda}' structure, with the pump light being discharge-produced fluorescence centered about the transitions of the other {lambda} pair. However, to initiate operation of such a device would require injection into the laser optical cavity of intense 'starter' laser pulses at both lasing frequencies. What should be an optimal experimental configuration for determining feasibility of the proposed laser device is described. In the suggested configuration, Cs-atom 6S{sub 1/2}-6P{sub 1/2} transitions form the double-{lambda} structure.« less

"Big Bang" as a result result of the curvature-driven first-order phase transition in the early cold Universe

NASA Astrophysics Data System (ADS)

Pashitskii, E. A.; Pentegov, V. I.

We suggest that the "Big Bang" may be a result of the first-order phase transition driven by changing scalar curvature of the 4D space-time in the expanding cold Universe, filled with nonlinear scalar field φ and neutral matter with equation of state p = vɛ (where p and ɛ are pressure and energy density of matter). We consider a Lagrangian for scalar field in curved space-time with nonlinearity φ, which along with the quadratic term -ΣR|φ|2 (where Σ is interaction constant and R is scalar curvature) contains a term ΣR(φ +φ+) linear in φ. Due to this term the condition for the extrema of the potential energy of the scalar field is given by a cubic equation. Provided v > 1/3 the scalar curvature R = [κ(3v-1)ɛ - 4Γ (where κ and Γ are Einstein's gravitational and cosmological constants) decreases along with decreasing " in the process of the Universe's expansion, and at some critical value Rc < 0 a first-order phase transition occurs, driven by an "external field" parameter proportional to R. Given certain conditions the critical radius of the early Universe at the point of the first-order phase transition may reach arbitrary large values, so this scenario of unrestricted "inflation" of the Universe may be called "hyperinflation". Beyond the point of phase transition the system is rolling down into the potential minimum releasing the potential energy of scalar field with subsequent powerful heating of the Universe playing the role of "Big Bang".

The perspectives of femtosecond imaging and spectroscopy of complex materials using electrons

NASA Astrophysics Data System (ADS)

Ruan, Chong-Yu; Duxbury, Phiilp M.; Berz, Martin

2014-09-01

The coexistence of various electronic and structural phases that are close in free-energy is a hallmark in strongly correlated electron systems with emergent properties, such as metal-insulator transition, colossal magnetoresistance, and high-temperature superconductivity. The cooperative phase transitions from one functional state to another can involve entanglements between the electronically and structurally ordered states, hence deciphering the fundamental mechanisms is generally difficult and remains very active in condensed matter physics and functional materials research. We outline the recent ultrafast characterizations of 2D charge-density wave materials, including the nonequilibrium electron dynamics unveiled by ultrafast optical spectroscopy-based techniques sensitive to the electronic order parameter. We also describe the most recent findings from ultrafast electron crystallography, which provide structural aspects to correlate lattice dynamics with electronic evolutions to address the two sides of a coin in the ultrafast switching of a cooperative state. Combining these results brings forth new perspectives and a fuller picture in understanding lightmatter interactions and various switching mechanisms in cooperative systems with many potential applications. We also discuss the prospects of implementing new ultrafast electron imaging as a local probe incorporated with femtosecond select-area diffraction, imaging and spectroscopy to provide a full scope of resolution to tackle the more challenging complex phase transitions on the femtosecond-nanometer scale all at once based on a recent understanding of the spacespace- charge-driven emittance limitation on the ultimate performance of these devices. The projection shows promising parameter space for conducting ultrafast electron micordiffraction at close to single-shot level, which is supported by the latest experimental characterization of such a system.

Topological Phase Transitions in Zinc-Blende Semimetals Driven Exclusively by Electronic Temperature

NASA Astrophysics Data System (ADS)

Trushin, Egor; Görling, Andreas

2018-04-01

We show that electronic phase transitions in zinc-blende semimetals with quadratic band touching (QBT) at the center of the Brillouin zone, like GaBi, InBi, or HgTe, can occur exclusively due to a change of the electronic temperature without the need to involve structural transformations or electron-phonon coupling. The commonly used Kohn-Sham density-functional methods based on local and semilocal density functionals employing the local density approximation (LDA) or generalized gradient approximations (GGAs), however, are not capable of describing such phenomena because they lack an intrinsic temperature dependence and account for temperature only via the occupation of bands, which essentially leads only to a shift of the Fermi level without changing the shape or topology of bands. Kohn-Sham methods using the exact temperature-dependent exchange potential, not to be confused with the Hartree-Fock exchange potential, on the other hand, describe such phase transitions. A simple modeling of correlation effects can be achieved by screening of the exchange. In the considered zinc-blende compounds the QBT is unstable at low temperatures and a transition to electronic states without QBT takes place. In the case of HgTe and GaBi Weyl points of type I and type II, respectively, emerge during the transitions. This demonstrates that Kohn-Sham methods can describe such topological phase transitions provided they are based on functionals more accurate than those within the LDA or GGA. Moreover, the electronic temperature is identified as a handle to tune topological materials.

Transit Time and Normal Orientation of ICME-driven Shocks

NASA Astrophysics Data System (ADS)

Case, A. W.; Spence, H.; Owens, M.; Riley, P.; Linker, J.; Odstrcil, D.

2006-12-01

Interplanetary Coronal Mass Ejections (ICMEs) can drive shocks that accelerate particles to great energies. It is important to understand the acceleration, transport, and spectra of these particles in order to quantify this fundamental physical process operating throughout the cosmos. This understanding also helps to better protect astronauts and spacecraft in upcoming missions. We show that the ambient solar wind is crucial in determining characteristics of ICME-driven shocks, which in turn affect energetic particle production. We use a coupled 3-D MHD code of the corona and heliosphere to simulate ICME propagation from 30 solar radii to 1AU. ICMEs of different velocities are injected into a realistic solar wind to determine how the initial speed affects the shape and deceleration of the ICME-driven shock. We use shock transit time and shock normal orientation to quantify these dependencies. We also inject identical ICMEs into different ambient solar winds to quantify the effective drag force on an ICME.

Spin and topological order in a periodically driven spin chain

NASA Astrophysics Data System (ADS)

Russomanno, Angelo; Friedman, Bat-el; Dalla Torre, Emanuele G.

2017-07-01

The periodically driven quantum Ising chain has recently attracted a large attention in the context of Floquet engineering. In addition to the common paramagnet and ferromagnet, this driven model can give rise to new topological phases. In this work, we systematically explore its quantum phase diagram by examining the properties of its Floquet ground state. We specifically focus on driving protocols with time-reversal invariant points, and demonstrate the existence of an infinite number of distinct phases. These phases are separated by second-order quantum phase transitions, accompanied by continuous changes of local and string order parameters, as well as sudden changes of a topological winding number and of the number of protected edge states. When one of these phase transitions is adiabatically crossed, the correlator associated to the order parameter is nonvanishing over a length scale which shows a Kibble-Zurek scaling. In some phases, the Floquet ground state spontaneously breaks the discrete time-translation symmetry of the Hamiltonian. Our findings provide a better understanding of topological phases in periodically driven clean integrable models.

Filling-driven Mott transition in SU(N ) Hubbard models

NASA Astrophysics Data System (ADS)

Lee, Seung-Sup B.; von Delft, Jan; Weichselbaum, Andreas

2018-04-01

We study the filling-driven Mott transition involving the metallic and paramagnetic insulating phases in SU (N ) Fermi-Hubbard models, using the dynamical mean-field theory and the numerical renormalization group as its impurity solver. The compressibility shows a striking temperature dependence: near the critical end-point temperature, it is strongly enhanced in the metallic phase close to the insulating phase. We demonstrate that this compressibility enhancement is associated with the thermal suppression of the quasiparticle peak in the local spectral functions. We also explain that the asymmetric shape of the quasiparticle peak originates from the asymmetry in the dynamics of the generalized doublons and holons.

Stability of a jet in confined pressure-driven biphasic flows at low reynolds numbers.

PubMed

Guillot, Pierre; Colin, Annie; Utada, Andrew S; Ajdari, Armand

2007-09-07

Motivated by its importance for microfluidic applications, we study the stability of jets formed by pressure-driven concentric biphasic flows in cylindrical capillaries. The specificity of this variant of the classical Rayleigh-Plateau instability is the role of the geometry which imposes confinement and Poiseuille flow profiles. We experimentally evidence a transition between situations where the flow takes the form of a jet and regimes where drops are produced. We describe this as the transition from convective to absolute instability, within a simple linear analysis using lubrication theory for flows at low Reynolds number, and reach remarkable agreement with the data.

Observation of the L-H confinement bifurcation triggered by a turbulence-driven shear flow in a tokamak plasma.

PubMed

Yan, Z; McKee, G R; Fonck, R; Gohil, P; Groebner, R J; Osborne, T H

2014-03-28

Comprehensive 2D turbulence and eddy flow velocity measurements on DIII-D demonstrate a rapidly increasing turbulence-driven shear flow that develops ∼100  μs prior to the low-confinement (L mode) to high-confinement (H mode) transition and appears to trigger it. These changes are localized to a narrow layer 1-2 cm inside the magnetic boundary. Increasing heating power increases the Reynolds stress, the energy transfer from turbulence to the poloidal flow, and the edge flow shearing rate that then exceeds the decorrelation rate, suppressing turbulence and triggering the transition.

Latitudinal discontinuity in thermal conditions along the nearshore of central-northern Chile.

PubMed

Tapia, Fabian J; Largier, John L; Castillo, Manuel; Wieters, Evie A; Navarrete, Sergio A

2014-01-01

Over the past decade, evidence of abrupt latitudinal changes in the dynamics, structure and genetic variability of intertidal and subtidal benthic communities along central-northern Chile has been found consistently at 30-32°S. Changes in the advective and thermal environment in nearshore waters have been inferred from ecological patterns, since analyses of in situ physical data have thus far been missing. Here we analyze a unique set of shoreline temperature data, gathered over 4-10 years at 15 sites between 28-35°S, and combine it with satellite-derived winds and sea surface temperatures to investigate the latitudinal transition in nearshore oceanographic conditions suggested by recent ecological studies. Our results show a marked transition in thermal conditions at 30-31°S, superimposed on a broad latitudinal trend, and small-scale structures associated with cape-and-bay topography. The seasonal cycle dominated temperature variability throughout the region, but its relative importance decreased abruptly south of 30-31°S, as variability at synoptic and intra-seasonal scales became more important. The response of shoreline temperatures to meridional wind stress also changed abruptly at the transition, leading to a sharp drop in the occurrence of low-temperature waters at northern sites, and a concurrent decrease in corticated algal biomass. Together, these results suggest a limitation of nitrate availability in nearshore waters north of the transition. The localized alongshore change results from the interaction of latitudinal trends (e.g., wind stress, surface warming, inertial period) with a major headland-bay system (Punta Lengua de Vaca at 30.25°S), which juxtaposes a southern stretch of coast characterized by upwelling with a northern stretch of coast characterized by warm surface waters and stratification. This transition likely generates a number of latitude-dependent controls on ecological processes in the nearshore that can explain species-specific effects, and add strength to the suggestion of an oceanography-driven, major spatial transition in coastal communities at 30-31°S.

Molecular density functional theory of water describing hydrophobicity at short and long length scales

NASA Astrophysics Data System (ADS)

Jeanmairet, Guillaume; Levesque, Maximilien; Borgis, Daniel

2013-10-01

We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619 (2013)] to the solvation of hydrophobic solutes of various sizes, going from angstroms to nanometers. The theory is based on the quadratic expansion of the excess free energy in terms of two classical density fields: the particle density and the multipolar polarization density. Its implementation requires as input a molecular model of water and three measurable bulk properties, namely, the structure factor and the k-dependent longitudinal and transverse dielectric susceptibilities. The fine three-dimensional water structure around small hydrophobic molecules is found to be well reproduced. In contrast, the computed solvation free-energies appear overestimated and do not exhibit the correct qualitative behavior when the hydrophobic solute is grown in size. These shortcomings are corrected, in the spirit of the Lum-Chandler-Weeks theory, by complementing the functional with a truncated hard-sphere functional acting beyond quadratic order in density, and making the resulting functional compatible with the Van-der-Waals theory of liquid-vapor coexistence at long range. Compared to available molecular simulations, the approach yields reasonable solvation structure and free energy of hard or soft spheres of increasing size, with a correct qualitative transition from a volume-driven to a surface-driven regime at the nanometer scale.

Hysteresis, reentrance, and glassy dynamics in systems of self-propelled rods

NASA Astrophysics Data System (ADS)

Kuan, Hui-Shun; Blackwell, Robert; Hough, Loren E.; Glaser, Matthew A.; Betterton, M. D.

2015-12-01

Nonequilibrium active matter made up of self-driven particles with short-range repulsive interactions is a useful minimal system to study active matter as the system exhibits collective motion and nonequilibrium order-disorder transitions. We studied high-aspect-ratio self-propelled rods over a wide range of packing fractions and driving to determine the nonequilibrium state diagram and dynamic properties. Flocking and nematic-laning states occupy much of the parameter space. In the flocking state, the average internal pressure is high and structural and mechanical relaxation times are long, suggesting that rods in flocks are in a translating glassy state despite overall flock motion. In contrast, the nematic-laning state shows fluidlike behavior. The flocking state occupies regions of the state diagram at both low and high packing fraction separated by nematic-laning at low driving and a history-dependent region at higher driving; the nematic-laning state transitions to the flocking state for both compression and expansion. We propose that the laning-flocking transitions are a type of glass transition that, in contrast to other glass-forming systems, can show fluidization as density increases. The fluid internal dynamics and ballistic transport of the nematic-laning state may promote collective dynamics of rod-shaped micro-organisms.

Hysteresis, reentrance, and glassy dynamics in systems of self-propelled rods.

PubMed

Kuan, Hui-Shun; Blackwell, Robert; Hough, Loren E; Glaser, Matthew A; Betterton, M D

2015-01-01

Nonequilibrium active matter made up of self-driven particles with short-range repulsive interactions is a useful minimal system to study active matter as the system exhibits collective motion and nonequilibrium order-disorder transitions. We studied high-aspect-ratio self-propelled rods over a wide range of packing fractions and driving to determine the nonequilibrium state diagram and dynamic properties. Flocking and nematic-laning states occupy much of the parameter space. In the flocking state, the average internal pressure is high and structural and mechanical relaxation times are long, suggesting that rods in flocks are in a translating glassy state despite overall flock motion. In contrast, the nematic-laning state shows fluidlike behavior. The flocking state occupies regions of the state diagram at both low and high packing fraction separated by nematic-laning at low driving and a history-dependent region at higher driving; the nematic-laning state transitions to the flocking state for both compression and expansion. We propose that the laning-flocking transitions are a type of glass transition that, in contrast to other glass-forming systems, can show fluidization as density increases. The fluid internal dynamics and ballistic transport of the nematic-laning state may promote collective dynamics of rod-shaped micro-organisms.

Why does high pressure destroy co-non-solvency of PNIPAm in aqueous methanol?

PubMed

de Oliveira, Tiago E; Netz, Paulo A; Mukherji, Debashish; Kremer, Kurt

2015-11-28

It is well known that poly(N-isopropylacrylamide) (PNIPAm) exhibits an interesting, yet puzzling, phenomenon of co-non-solvency. Co-non-solvency occurs when two competing good solvents for PNIPAm, such as water and alcohol, are mixed together. As a result, the same PNIPAm collapses within intermediate mixing ratios. This complex conformational transition is driven by preferential binding of methanol with PNIPAm. Interestingly, co-non-solvency can be destroyed when applying high hydrostatic pressures. In this work, using a large scale molecular dynamics simulation employing high pressures, we propose a microscopic picture behind the suppression of the co-non-solvency phenomenon. Based on thermodynamic and structural analysis, our results suggest that the preferential binding of methanol with PNIPAm gets partially lost at high pressures, making the background fluid reasonably homogeneous for the polymer. This is consistent with the hypothesis that the co-non-solvency phenomenon is driven by preferential binding and is not based on depletion effects.

Exciton Absorption in Semiconductor Quantum Wells Driven by a Strong Intersubband Pump Field

NASA Technical Reports Server (NTRS)

Liu, Ansheng; Ning, Cun-Zheng

1999-01-01

Optical interband excitonic absorption of semiconductor quantum wells (QW's) driven by a coherent pump field is investigated based on semiconductor Bloch equations. The pump field has a photon energy close to the intersubband spacing between the first two conduction subbands in the QW's. An external weak optical field probes the interband transition. The excitonic effects and pump-induced population redistribution within the conduction subbands in the QW system are included. When the density of the electron-hole pairs in the QW structure is low, the pump field induces an Autler-Townes splitting of the exciton absorption spectrum. The split size and the peak positions of the absorption doublet depend not only on the pump frequency and intensity but also on the carrier density. As the density of the electron-hole pairs is increased, the split contrast (the ratio between the maximum and minimum values) is decreased because the exciton effect is suppressed at higher densities due to the many-body screening.

Pressure-Driven Spin Crossover Involving Polyhedral Transformation in Layered Perovskite Cobalt Oxyfluoride

PubMed Central

Tsujimoto, Yoshihiro; Nakano, Satoshi; Ishimatsu, Naoki; Mizumaki, Masaichiro; Kawamura, Naomi; Kawakami, Takateru; Matsushita, Yoshitaka; Yamaura, Kazunari

2016-01-01

We report a novel pressure-driven spin crossover in layered cobalt oxyfluoride Sr2CoO3F with a distorted CoO5 square pyramid loosely bound with a fluoride ion. Upon increasing pressure, the spin state of the Co(III) cation gradually changes from a high spin state (S = 2) to a low spin state (S = 0) accompanied by a anomalously large volume contraction (bulk modulus, 76.8(5) GPa). The spin state change occurs on the CoO5 pyramid in a wide pressure range, but the concomitant gradual shrinkage of the Co–F bond length with pressure gives rise to a polyhedral transformation to the CoO5F octahedron without a structural phase transition, leading to the full conversion to the LS state at 12 GPa. The present results provide new effective strategy to fine-tune electronic properties of mixed anion systems by controlling the covalency in metal-ligand bonds under pressure. PMID:27805031

From convection rolls to finger convection in double-diffusive turbulence

PubMed Central

Verzicco, Roberto; Lohse, Detlef

2016-01-01

Double-diffusive convection (DDC), which is the buoyancy-driven flow with fluid density depending on two scalar components, is ubiquitous in many natural and engineering environments. Of great interests are scalars' transfer rate and flow structures. Here we systematically investigate DDC flow between two horizontal plates, driven by an unstable salinity gradient and stabilized by a temperature gradient. Counterintuitively, when increasing the stabilizing temperature gradient, the salinity flux first increases, even though the velocity monotonically decreases, before it finally breaks down to the purely diffusive value. The enhanced salinity transport is traced back to a transition in the overall flow pattern, namely from large-scale convection rolls to well-organized vertically oriented salt fingers. We also show and explain that the unifying theory of thermal convection originally developed by Grossmann and Lohse for Rayleigh–Bénard convection can be directly applied to DDC flow for a wide range of control parameters (Lewis number and density ratio), including those which cover the common values relevant for ocean flows. PMID:26699474

Chromospheric Heating Driven by Cancellations of Internetwork Magnetic Flux

NASA Astrophysics Data System (ADS)

Gosic, M.; de la Cruz Rodriguez, J.; De Pontieu, B.; Bellot Rubio, L.; Esteban Pozuelo, S.; Ortiz-Carbonell, A. N.

2017-12-01

The heating of the solar chromosphere remains to be one of the most important questions in solar physics. It is believed that this phenomenon may significantly be supported by small-scale internetwork (IN) magnetic fields. Indeed, cancellations of IN magnetic flux can generate transient brightenings in the chromosphere and transition region. These bright structures might be the signature of energy release and plasma heating, probably driven by magnetic reconnection of IN field lines. Using high resolution, multiwavelength, coordinated observations recorded with the Interface Region Imaging Spectrograph (IRIS) and the Swedish 1-m Solar Telescope (SST), we analyzed cancellations of IN flux and their impact on the energetics and dynamics of the quiet Sun atmosphere. From their temporal and spatial evolution, we determine that these events can heat locally the upper atmospheric layers. However, employing multi-line inversions of the Mg II h & k lines, we show that cancellations, although occurring ubiquitously over IN regions, are not capable of sustaining the total radiative losses of the quiet Sun chromosphere.

Enhanced Atom Mobility on the Surface of a Metastable Film

NASA Astrophysics Data System (ADS)

Picone, A.; Riva, M.; Fratesi, G.; Brambilla, A.; Bussetti, G.; Finazzi, M.; Duò, L.; Ciccacci, F.

2014-07-01

A remarkable enhancement of atomic diffusion is highlighted by scanning tunneling microscopy performed on ultrathin metastable body-centered tetragonal Co films grown on Fe(001). The films follow a nearly perfect layer-by-layer growth mode with a saturation island density strongly dependent on the layer on which the nucleation occurs, indicating a lowering of the diffusion barrier. Density functional theory calculations reveal that this phenomenon is driven by the increasing capability of the film to accommodate large deformations as the thickness approaches the limit at which a structural transition occurs. These results disclose the possibility of tuning surface diffusion dynamics and controlling cluster nucleation and self-organization.

Enhanced atom mobility on the surface of a metastable film.

PubMed

Picone, A; Riva, M; Fratesi, G; Brambilla, A; Bussetti, G; Finazzi, M; Duò, L; Ciccacci, F

2014-07-25

A remarkable enhancement of atomic diffusion is highlighted by scanning tunneling microscopy performed on ultrathin metastable body-centered tetragonal Co films grown on Fe(001). The films follow a nearly perfect layer-by-layer growth mode with a saturation island density strongly dependent on the layer on which the nucleation occurs, indicating a lowering of the diffusion barrier. Density functional theory calculations reveal that this phenomenon is driven by the increasing capability of the film to accommodate large deformations as the thickness approaches the limit at which a structural transition occurs. These results disclose the possibility of tuning surface diffusion dynamics and controlling cluster nucleation and self-organization.

Tricritical spiral vortex instability in cross-slot flow.

PubMed

Haward, Simon J; Poole, Robert J; Alves, Manuel A; Oliveira, Paulo J; Goldenfeld, Nigel; Shen, Amy Q

2016-03-01

We examine fluid flow through cross-slot devices with various depth to width ratios α. At low Reynolds number, Re, flow is symmetric and a sharp boundary exists between the two incoming fluid streams. Above an α-dependent critical value, Re(c)(α), a steady symmetry-breaking bifurcation occurs and a spiral vortex structure develops. Order parameters characterizing the instability grow according to a sixth-order Landau potential, and show a progression from second- to first-order transitions as α increases beyond a tricritical value of α ≈ 0.55. Flow simulations indicate the instability is driven by vortex stretching at the stagnation point.

On Cognition, Structured Sequence Processing, and Adaptive Dynamical Systems

NASA Astrophysics Data System (ADS)

Petersson, Karl Magnus

2008-11-01

Cognitive neuroscience approaches the brain as a cognitive system: a system that functionally is conceptualized in terms of information processing. We outline some aspects of this concept and consider a physical system to be an information processing device when a subclass of its physical states can be viewed as representational/cognitive and transitions between these can be conceptualized as a process operating on these states by implementing operations on the corresponding representational structures. We identify a generic and fundamental problem in cognition: sequentially organized structured processing. Structured sequence processing provides the brain, in an essential sense, with its processing logic. In an approach addressing this problem, we illustrate how to integrate levels of analysis within a framework of adaptive dynamical systems. We note that the dynamical system framework lends itself to a description of asynchronous event-driven devices, which is likely to be important in cognition because the brain appears to be an asynchronous processing system. We use the human language faculty and natural language processing as a concrete example through out.

Electronic and structural reconstruction in titanate heterostructures from first principles

NASA Astrophysics Data System (ADS)

Mulder, Andrew T.; Fennie, Craig J.

2014-03-01

Recent advances in transition metal oxide heterostructures have opened new routes to create materials with novel functionalities and properties. One direction has been to combine a Mott insulating perovskite with an electronic d1 configuration, such as LaTiO3, with a band insulating d0 perovskite, such as SrTiO3. An exciting recent development is the demonstration of interfacial conductivity in GdTiO3/SrTiO3 heterostructures that display a complex structural motif of octahedral rotations and ferromagnetic properties similar to bulk GdTiO3. In this talk we present our first principles investigation of the interplay of structural, electronic, magnetic, and orbital degrees of freedom for a wide range of d1/d0 titanate heterostructures. We find evidence for both rotation driven ferroelectricity and a symmetry breaking electronic reconstruction with a concomitant structural distortion at the interface. We argue that these materials represent an ideal platform to realize novel functionalities such as the electric field control of electronic and magnetic properties.

Wavelet analysis methods for radiography of multidimensional growth of planar mixing layers

DOE PAGES

Merritt, Elizabeth Catherine; Doss, Forrest William

2016-07-06

The counter-propagating shear campaign is examining instability growth and its transition to turbulence in the high-energy-density physics regime using a laser-driven counter-propagating flow platform. In these experiments, we observe consistent complex break-up of and structure growth in a tracer layer placed at the shear flow interface during the instability growth phase. We present a wavelet-transform based analysis technique capable of characterizing the scale- and directionality-resolved average intensity perturbations in static radiographs of the experiment. This technique uses the complete spatial information available in each radiograph to describe the structure evolution. We designed this analysis technique to generate a two-dimensional powermore » spectrum for each radiograph from which we can recover information about structure widths, amplitudes, and orientations. Lastly, the evolution of the distribution of power in the spectra for an experimental series is a potential metric for quantifying the structure size evolution as well as a system’s evolution towards isotropy.« less

Magnetic structures and magnetocaloric effect in R VO4 (R =Gd , Nd )

NASA Astrophysics Data System (ADS)

Palacios, E.; Evangelisti, M.; Sáez-Puche, R.; Dos Santos-García, A. J.; Fernández-Martínez, F.; Cascales, C.; Castro, M.; Burriel, R.; Fabelo, O.; Rodríguez-Velamazán, J. A.

2018-06-01

We report the magnetic properties and magnetic structure of the zircon-type compound GdVO4, together with the magnetic structure of the isostructural NdVO4. At T ≃2.5 K, GdVO4 undergoes a phase transition to antiferromagnetic Gz, driven mainly by the exchange interactions, while the magnetic anisotropy and dipolar interactions are minor contributions. Near the liquid-helium boiling temperature, the magnetocaloric effect of GdVO4 is nearly as large as that of the structurally closely related GdPO4. It is noteworthy that GdVO4 has been recently proposed as a good passive regenerator in Gifford-McMahon cryocoolers, since adding a magnetization-demagnetization stage to the cryocooler refrigeration cycle would increase its efficiency for liquefying helium. NdVO4 is a canted Gz-type antiferromagnet and shows enhancement of the magnetic reflections in neutron diffraction below ca. 500 mK, due to the polarization of the Nd nuclei by the hyperfine field.

Wavelet analysis methods for radiography of multidimensional growth of planar mixing layers

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

Merritt, E. C., E-mail: emerritt@lanl.gov; Doss, F. W.

2016-07-15

The counter-propagating shear campaign is examining instability growth and its transition to turbulence in the high-energy-density physics regime using a laser-driven counter-propagating flow platform. In these experiments, we observe consistent complex break-up of and structure growth in a tracer layer placed at the shear flow interface during the instability growth phase. We present a wavelet-transform based analysis technique capable of characterizing the scale- and directionality-resolved average intensity perturbations in static radiographs of the experiment. This technique uses the complete spatial information available in each radiograph to describe the structure evolution. We designed this analysis technique to generate a two-dimensional powermore » spectrum for each radiograph from which we can recover information about structure widths, amplitudes, and orientations. The evolution of the distribution of power in the spectra for an experimental series is a potential metric for quantifying the structure size evolution as well as a system’s evolution towards isotropy.« less

The Role of the Rab Coupling Protein in ErbB2-Driven Mammary Tumorigenesis and Metastasis

DTIC Science & Technology

2014-10-01

Coupling Protein/Rab11FIP1/RCP, Epithelial Mesenchymal Transition , Cell junctions , Cell Proliferation, Senescence. 16. SECURITY CLASSIFICATION OF: 17...Tyrosine Kinase, Her/ErbB2 signaling, Rab Coupling Protein/Rab11FIP1/RCP, Epithelial Mesenchymal Transition , Cell junctions , Cell Proliferation...lines included RCP condition to internalization and detection of E-cadherin, a well-known adherent junction and epithelial mesenchymal transition

Electromagnetically induced transparency and Autler-Townes splitting in superconducting flux quantum circuits

NASA Astrophysics Data System (ADS)

Sun, Hui-Chen; Liu, Yu-xi; Ian, Hou; You, J. Q.; Il'ichev, E.; Nori, Franco

2014-06-01

We study the microwave absorption of a driven three-level quantum system, which is realized by a superconducting flux quantum circuit (SFQC), with a magnetic driving field applied to the two upper levels. The interaction between the three-level system and its environment is studied within the Born-Markov approximation, and we take into account the effects of the driving field on the damping rates of the three-level system. We study the linear response of the driven three-level SFQC to a weak probe field. The linear magnetic susceptibility of the SFQC can be changed by both the driving field and the bias magnetic flux. When the bias magnetic flux is at the optimal point, the transition from the ground state to the second-excited state is forbidden and the three-level SFQC has a ladder-type transition. Thus, the SFQC responds to the probe field like natural atoms with ladder-type transitions. However, when the bias magnetic flux deviates from the optimal point, the three-level SFQC has a cyclic transition, thus it responds to the probe field like a combination of natural atoms with ladder-type transitions and natural atoms with Λ-type transitions. In particular, we provide detailed discussions on the conditions for realizing electromagnetically induced transparency and Autler-Townes splitting in three-level SFQCs.

Field-driven mesoscale phase transition in polarized colloids in microgravity

NASA Astrophysics Data System (ADS)

Khusid, Boris; Elele, Ezinwa

2014-11-01

An unexpected phase transition in a polarized suspension was reported by Kumar, Khusid, Acrivos, PRL 95, 258301, 2005 and Agarwal, Yethiraj, PRL 102, 198301, 2009. Following the field application, particles aggregated head-to-tail into chains that bridged the interelectrode gap and then formed a cellular pattern, in which large-scale particle-free voids were enclosed by particle-rich thin walls. Surprisingly, the size of particle-free domains scales linearly with the gap thickness but is insensitive to the particle size and the field strength and frequency. Cellular structures were not observed in simulations of equilibrium in a polarized suspension (Richardi, Weis, J. Chem. Phys. 135, 124502, 2011; Almudallal, Saika-Voivod, PRE 84, 011402, 2011). Nonequilibrium simulations (Park, Saintillan, PRE 83, 041409, 2011) showed cellular-like structures but at a particle concentration much higher than in experiments. A requirement for precise matching of densities between particles and a fluid to avoid gravity effects limits terrestrial experiments to negatively polarized particles. We will present data on positively polarized non-buoyancy-matched particles and the development of experiments in the International Space Station needed to evaluate gravity contribution. Supported by NASA's Physical Science Research Program, NNX13AQ53G.

Ferroelasticity in palmierite-type(1  -  x)Pb3(PO4)2 - xPb3(AsO4)2

NASA Astrophysics Data System (ADS)

Bismayer, Ulli; Mihailova, Boriana; Angel, Ross

2017-06-01

Lead phosphate-arsenate Pb3(P1-x As x O4)2 undergoes an improper ferroelastic phase transition from a rhombohedral paraphase R\\bar{3}m to a monoclinic ferrophase C2/c leading to distinct twin boundary patterns. On cooling compounds with x larger than 0.8 undergo further transitions to monoclinic low-temperature phases, whereas the composition with x  =  0.8 shows order-parameter coupling phenomena. The transformation R\\bar{3}m -C2/c was described on the basis of a three-state Potts model and the existence of precursors of monoclinic clusters in the rhombohedral paraphase. The system is one of the best studied improper ferroelastics. Due to its two-mode phonon behaviour the solid solution exhibits multistep temperature- as well as pressure-driven structural transformations with different length and time scales. Relevant investigations and findings of this palmierite-type material have been made by Prof E K H Salje. Some of the most prominent results from x-ray diffraction, optical microscopy and Raman scattering are reviewed, and the potential implications for domain-wall structures and engineering are discussed.

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

Vasileiadis, Thomas; Department of Materials Science, University of Patras, GR-26504 Rio-Patras; Yannopoulos, Spyros N., E-mail: sny@iceht.forth.gr

Controlled photo-induced oxidation and amorphization of elemental trigonal tellurium are achieved by laser irradiation at optical wavelengths. These processes are monitored in situ by time-resolved Raman scattering and ex situ by electron microscopies. Ultrathin TeO₂ films form on Te surfaces, as a result of irradiation, with an interface layer of amorphous Te intervening between them. It is shown that irradiation, apart from enabling the controllable transformation of bulk Te to one-dimensional nanostructures, such as Te nanotubes and hybrid core-Te/sheath-TeO₂ nanowires, causes also a series of light-driven (athermal) phase transitions involving the crystallization of the amorphous TeO₂ layers and its transformationmore » to a multiplicity of crystalline phases including the γ-, β-, and α-TeO₂ crystalline phases. The kinetics of the above photo-induced processes is investigated by Raman scattering at various laser fluences revealing exponential and non-exponential kinetics at low and high fluence, respectively. In addition, the formation of ultrathin (less than 10 nm) layers of amorphous TeO₂ offers the possibility to explore structural transitions in 2D glasses by observing changes in the short- and medium-range structural order induced by spatial confinement.« less

Hidden phase in parent Fe-pnictide superconductors

NASA Astrophysics Data System (ADS)

Ali, Khadiza; Adhikary, Ganesh; Thakur, Sangeeta; Patil, Swapnil; Mahatha, Sanjoy K.; Thamizhavel, A.; De Ninno, Giovanni; Moras, Paolo; Sheverdyaeva, Polina M.; Carbone, Carlo; Petaccia, Luca; Maiti, Kalobaran

2018-02-01

We investigate the origin of exoticity in Fe-based systems via studying the fermiology of CaFe2As2 employing angle-resolved photoemission spectroscopy. While the Fermi surfaces (FSs) at 200 K and 31 K are observed to exhibit two-dimensional and three-dimensional (3D) topology, respectively, the FSs at intermediate temperatures reveal the emergence of the 3D topology at a temperature much lower than the structural and magnetic phase transition temperature (170 K, for the sample under scrutiny). This leads to the conclusion that the evolution of FS topology is not directly driven by the structural transition. In addition, we discover the existence in ambient conditions of energy bands related to the cT phase. These bands are distinctly resolved in the high-photon energy spectra exhibiting strong Fe 3 d character. They gradually move to higher binding energies due to thermal compression with cooling, leading to the emergence of 3D topology in the Fermi surface. These results reveal the so-far hidden existence of a cT phase under ambient conditions, which is argued to lead to quantum fluctuations responsible for the exotic electronic properties in Fe-pnictide superconductors.

Oxyhalides: A new class of high-TC multiferroic materials

PubMed Central

Zhao, Li; Fernández-Díaz, Maria Teresa; Tjeng, Liu Hao; Komarek, Alexander C.

2016-01-01

Magnetoelectric multiferroics have attracted enormous attention in the past years because of their high potential for applications in electronic devices, which arises from the intrinsic coupling between magnetic and ferroelectric ordering parameters. The initial finding in TbMnO3 has triggered the search for other multiferroics with higher ordering temperatures and strong magnetoelectric coupling for applications. To date, spin-driven multiferroicity is found mainly in oxides, as well as in a few halogenides. We report multiferroic properties for synthetic melanothallite Cu2OCl2, which is the first discovery of multiferroicity in a transition metal oxyhalide. Measurements of pyrocurrent and the dielectric constant in Cu2OCl2 reveal ferroelectricity below the Néel temperature of ~70 K. Thus, melanothallite belongs to a new class of multiferroic materials with an exceptionally high critical temperature. Powder neutron diffraction measurements reveal an incommensurate magnetic structure below TN, and all magnetic reflections can be indexed with a propagation vector [0.827(7), 0, 0], thus discarding the claimed pyrochlore-like “all-in–all-out” spin structure for Cu2OCl2, and indicating that this transition metal oxyhalide is, indeed, a spin-induced multiferroic material. PMID:27386552

A perspective on the structural studies of inner membrane electrochemical potential-driven transporters.

PubMed

Lemieux, M Joanne

2008-09-01

Electrochemical potential-driven transporters represent a vast array of proteins with varied substrate specificities. While diverse in size and substrate specificity, they are all driven by electrochemical potentials. Over the past five years there have been increasing numbers of X-ray structures reported for this family of transporters. Structural information is available for five subfamilies of electrochemical potential-driven transporters. No structural information exists for the remaining 91 subfamilies. In this review, the various subfamilies of electrochemical potential-driven transporters are discussed. The seven reported structures for the electrochemical potential-driven transporters and the methods for their crystallization are also presented. With a few exceptions, overall crystallization trends have been very similar for the transporters despite their differences in substrate specificity and topology. Also discussed is why the structural studies on these transporters were successful while others are not as fruitful. With the plethora of transporters with unknown structures, this review provides incentive for crystallization of transporters in the remaining subfamilies for which no structural information exists.

Phase transitions in single macromolecules: Loop-stretch transition versus loop adsorption transition in end-grafted polymer chains

NASA Astrophysics Data System (ADS)

Zhang, Shuangshuang; Qi, Shuanhu; Klushin, Leonid I.; Skvortsov, Alexander M.; Yan, Dadong; Schmid, Friederike

2018-01-01

We use Brownian dynamics simulations and analytical theory to compare two prominent types of single molecule transitions. One is the adsorption transition of a loop (a chain with two ends bound to an attractive substrate) driven by an attraction parameter ɛ and the other is the loop-stretch transition in a chain with one end attached to a repulsive substrate, driven by an external end-force F applied to the free end. Specifically, we compare the behavior of the respective order parameters of the transitions, i.e., the mean number of surface contacts in the case of the adsorption transition and the mean position of the chain end in the case of the loop-stretch transition. Close to the transition points, both the static behavior and the dynamic behavior of chains with different length N are very well described by a scaling ansatz with the scaling parameters (ɛ - ɛ*)Nϕ (adsorption transition) and (F - F*)Nν (loop-stretch transition), respectively, where ϕ is the crossover exponent of the adsorption transition and ν is the Flory exponent. We show that both the loop-stretch and the loop adsorption transitions provide an exceptional opportunity to construct explicit analytical expressions for the crossover functions which perfectly describe all simulation results on static properties in the finite-size scaling regime. Explicit crossover functions are based on the ansatz for the analytical form of the order parameter distributions at the respective transition points. In contrast to the close similarity in equilibrium static behavior, the dynamic relaxation at the two transitions shows qualitative differences, especially in the strongly ordered regimes. This is attributed to the fact that the surface contact dynamics in a strongly adsorbed chain is governed by local processes, whereas the end height relaxation of a strongly stretched chain involves the full spectrum of Rouse modes.

Nanometer-scale characterization of laser-driven plasmas, compression, shocks and phase transitions, by coherent small angle x-ray scattering

NASA Astrophysics Data System (ADS)

Kluge, Thomas

2015-11-01

Combining ultra-intense short-pulse and high-energy long-pulse lasers, with brilliant coherent hard X-ray FELs, such as the Helmholtz International Beamline for Extreme Fields (HIBEF) under construction at the HED Instrument of European XFEL, or MEC at LCLS, holds the promise to revolutionize our understanding of many High Energy Density Physics phenomena. Examples include the relativistic electron generation, transport, and bulk plasma response, and ionization dynamics and heating in relativistic laser-matter interactions, or the dynamics of laser-driven shocks, quasi-isentropic compression, and the kinetics of phase transitions at high pressure. A particularly promising new technique is the use of coherent X-ray diffraction to characterize electron density correlations, and by resonant scattering to characterize the distribution of specific charge-state ions, either on the ultrafast time scale of the laser interaction, or associated with hydrodynamic motion. As well one can image slight density changes arising from phase transitions inside of shock-compressed high pressure matter. The feasibility of coherent diffraction techniques in laser-driven matter will be discussed. including recent results from demonstration experiments at MEC. Among other things, very sharp density changes from laser-driven compression are observed, having an effective step width of 10 nm or smaller. This compares to a resolution of several hundred nm achievedpreviously with phase contrast imaging. and on behalf of HIBEF User Consortium, for the Helmholtz International Beamline for Extreme Fields at the European XFEL.

Composition-driven magnetic and structural phase transitions in Bi1-xPrxFe1-xMnxO3 multiferroics

NASA Astrophysics Data System (ADS)

Khomchenko, V. A.; Ivanov, M. S.; Karpinsky, D. V.; Paixão, J. A.

2017-09-01

Magnetic ferroelectrics continue to attract much attention as promising multifunctional materials. Among them, BiFeO3 is distinguished by exceptionally high transition temperatures and, thus, is considered as a prototype room-temperature multiferroic. Since its properties are known to be strongly affected by chemical substitution, recognition of the doping-related factors determining the multiferroic behavior of the material would pave the way towards designing the structures with enhanced magnetoelectric functionality. In this paper, we report on the crystal structure and magnetic and local ferroelectric properties of the Bi1-xPrxFe1-xMnxO3 (x ≤ 0.3) compounds prepared by a solid state reaction method. The polar R3c structure specific to the parent BiFeO3 has been found to be unstable with respect to doping for x ≳ 0.1. Depending on the Pr/Mn concentration, either the antipolar PbZrO3-like or nonpolar PrMnO3-type structure can be observed. It has been shown that the non-ferroelectric compounds are weak ferromagnetic with the remanent/spontaneous magnetization linearly decreasing with an increase in x. The samples containing the polar R3c phase exhibit a mixed antiferromagnetic/weak ferromagnetic behavior. The origin of the magnetic phase separation taking place in the ferroelectric phase is discussed as related to the local, doping-introduced structural heterogeneity contributing to the suppression of the cycloidal antiferromagnetic ordering characteristic of the pure BiFeO3.

Bifurcation Theory of the Transition to Collisionless Ion-temperature-gradient-driven Plasma Turbulence

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

Kolesnikov, R.A.; Krommes, J.A.

The collisionless limit of the transition to ion-temperature-gradient-driven plasma turbulence is considered with a dynamical-systems approach. The importance of systematic analysis for understanding the differences in the bifurcations and dynamics of linearly damped and undamped systems is emphasized. A model with ten degrees of freedom is studied as a concrete example. A four-dimensional center manifold (CM) is analyzed, and fixed points of its dynamics are identified and used to predict a ''Dimits shift'' of the threshold for turbulence due to the excitation of zonal flows. The exact value of that shift in terms of physical parameters is established for themore » model; the effects of higher-order truncations on the dynamics are noted. Multiple-scale analysis of the CM equations is used to discuss possible effects of modulational instability on scenarios for the transition to turbulence in both collisional and collisionless cases.« less

Interfacial ionic 'liquids': connecting static and dynamic structures

DOE PAGES

Uysal, Ahmet; Zhou, Hua; Feng, Guang; ...

2014-12-05

It is well known that room temperature ionic liquids (RTILs) often adopt a charge-separated layered structure, i.e. with alternating cation- and anion-rich layers, at electrified interfaces. However, the dynamic response of the layered structure to temporal variations in applied potential is not well understood. For this research, we used in situ, real-time x-ray reflectivity to study the potential-dependent electric double layer (EDL) structure of an imidazolium-based RTIL on charged epitaxial graphene during potential cycling as a function of temperature. The results suggest that the graphene–RTIL interfacial structure is bistable in which the EDL structure at any intermediate potential can bemore » described by the combination of two extreme-potential structures whose proportions vary depending on the polarity and magnitude of the applied potential. This picture is supported by the EDL structures obtained by fully atomistic molecular dynamics simulations at various static potentials. Lastly, the potential-driven transition between the two structures is characterized by an increasing width but with an approximately fixed hysteresis magnitude as a function of temperature. The results are consistent with the coexistence of distinct anion- and cation-adsorbed structures separated by an energy barrier (~0.15 eV).« less

Interfacial ionic 'liquids': connecting static and dynamic structures.

PubMed

Uysal, Ahmet; Zhou, Hua; Feng, Guang; Lee, Sang Soo; Li, Song; Cummings, Peter T; Fulvio, Pasquale F; Dai, Sheng; McDonough, John K; Gogotsi, Yury; Fenter, Paul

2015-01-28

It is well known that room temperature ionic liquids (RTILs) often adopt a charge-separated layered structure, i.e. with alternating cation- and anion-rich layers, at electrified interfaces. However, the dynamic response of the layered structure to temporal variations in applied potential is not well understood. We used in situ, real-time x-ray reflectivity to study the potential-dependent electric double layer (EDL) structure of an imidazolium-based RTIL on charged epitaxial graphene during potential cycling as a function of temperature. The results suggest that the graphene-RTIL interfacial structure is bistable in which the EDL structure at any intermediate potential can be described by the combination of two extreme-potential structures whose proportions vary depending on the polarity and magnitude of the applied potential. This picture is supported by the EDL structures obtained by fully atomistic molecular dynamics simulations at various static potentials. The potential-driven transition between the two structures is characterized by an increasing width but with an approximately fixed hysteresis magnitude as a function of temperature. The results are consistent with the coexistence of distinct anion- and cation-adsorbed structures separated by an energy barrier (∼0.15 eV).

Pressure driven spin transition in siderite and magnesiosiderite single crystals.

PubMed

Weis, Christopher; Sternemann, Christian; Cerantola, Valerio; Sahle, Christoph J; Spiekermann, Georg; Harder, Manuel; Forov, Yury; Kononov, Alexander; Sakrowski, Robin; Yavaş, Hasan; Tolan, Metin; Wilke, Max

2017-11-28

Iron-bearing carbonates are candidate phases for carbon storage in the deep Earth and may play an important role for the Earth's carbon cycle. To elucidate the properties of carbonates at conditions of the deep Earth, we investigated the pressure driven magnetic high spin to low spin transition of synthetic siderite FeCO 3 and magnesiosiderite (Mg 0.74 Fe 0.26 )CO 3 single crystals for pressures up to 57 GPa using diamond anvil cells and x-ray Raman scattering spectroscopy to directly probe the iron 3d electron configuration. An extremely sharp transition for siderite single crystal occurs at a notably low pressure of 40.4 ± 0.1 GPa with a transition width of 0.7 GPa when using the very soft pressure medium helium. In contrast, we observe a broadening of the transition width to 4.4 GPa for siderite with a surprising additional shift of the transition pressure to 44.3 ± 0.4 GPa when argon is used as pressure medium. The difference is assigned to larger pressure gradients in case of argon. For magnesiosiderite loaded with argon, the transition occurs at 44.8 ± 0.8 GPa showing similar width as siderite. Hence, no compositional effect on the spin transition pressure is observed. The spectra measured within the spin crossover regime indicate coexistence of regions of pure high- and low-spin configuration within the single crystal.

EVALUATION OF TOXICITY BY OIL FLY-ASHES IN RAT ALVEOLAR EPITHELIAL CELLS: ROLE OF FENTON DRIVEN OH-RADICAL GENERATION AND PARATICLE FRACTION

EPA Science Inventory

Leachable transition metals are considered to be important mediators in the biological effects of ambient particulate matter (PM) and model particles such as oil-fly ashes (OFA). We determined metal driven Fenton activity in 10 OFA in the presence of hydrogen peroxide using elect...

Schema-Driven Facilitation of New Hierarchy Learning in the Transitive Inference Paradigm

ERIC Educational Resources Information Center

Kumaran, Dharshan

2013-01-01

Prior knowledge, in the form of a mental schema or framework, is viewed to facilitate the learning of new information in a range of experimental and everyday scenarios. Despite rising interest in the cognitive and neural mechanisms underlying schema-driven facilitation of new learning, few paradigms have been developed to examine this issue in…

Metal Organic Framework-Templated Chemiresistor: Sensing Type Transition from P-to-N Using Hollow Metal Oxide Polyhedron via Galvanic Replacement.

PubMed

Jang, Ji-Soo; Koo, Won-Tae; Choi, Seon-Jin; Kim, Il-Doo

2017-08-30

Facile synthesis of porous nanobuilding blocks with high surface area and uniform catalyst functionalization has always been regarded as an essential requirement for the development of highly sensitive and selective chemical sensors. Metal-organic frameworks (MOFs) are considered as one of the most ideal templates due to their ability to encapsulate ultrasmall catalytic nanoparticles (NPs) in microporous MOF structures in addition to easy removal of the sacrificial MOF scaffold by calcination. Here, we introduce a MOFs derived n-type SnO 2 (n-SnO 2 ) sensing layer with hollow polyhedron structures, obtained from p-n transition of MOF-templated p-type Co 3 O 4 (p-Co 3 O 4 ) hollow cubes during galvanic replacement reaction (GRR). In addition, the Pd NPs encapsulated in MOF and residual Co 3 O 4 clusters partially remained after GRR led to uniform functionalization of efficient cocatalysts (PdO NPs and p-Co 3 O 4 islands) on the porous and hollow polyhedron SnO 2 structures. Due to high gas accessibility through the meso- and macrosized pores in MOF-templated oxides and effective modulation of electron depletion layer assisted by the creation of numerous p-n junctions, the GRR-treated SnO 2 structures exhibited 21.9-fold higher acetone response (R air /R gas = 22.8 @ 5 ppm acetone, 90%RH) compared to MOF-templated p-Co 3 O 4 hollow structures. To the best of our knowledge, the selectivity and response amplitudes reported here for the detection of acetone are superior to those MOF derived metal oxide sensing layers reported so far. Our results demonstrate that highly active MOF-derived sensing layers can be achieved via p-n semiconducting phase transition, driven by a simple and versatile GRR process combined with MOF templating route.

Anomalous stress response of ultrahard WB n compounds

DOE PAGES

Li, Quan; Zhou, Dan; Zheng, Weitao; ...

2015-10-29

Boron-rich tungsten borides are premier prototypes of a new class of ultrahard compounds. Here, we show by first-principles calculations that their stress-strain relations display surprisingly diverse and anomalous behavior under a variety of loading conditions. Most remarkable is the dramatically changing bonding configurations and deformation modes with rising boron concentration in WB n (n=2, 3, 4), resulting in significantly different stress responses and unexpected indentation strength variations. This novel phenomenon stems from the peculiar structural arrangements in tungsten borides driven by boron’s ability to form unusually versatile bonding states. Our results elucidate the intriguing deformation mechanisms that define a distinctmore » type of ultrahard material. Here, these new insights underscore the need to explore unconventional structure-property relations in a broad range of transition-metal light-element compounds.« less

Generating gradient germanium nanostructures by shock-induced amorphization and crystallization

PubMed Central

Zhao, Shiteng; Kad, Bimal; Wehrenberg, Christopher E.; Remington, Bruce A.; Hahn, Eric N.; More, Karren L.; Meyers, Marc A.

2017-01-01

Gradient nanostructures are attracting considerable interest due to their potential to obtain superior structural and functional properties of materials. Applying powerful laser-driven shocks (stresses of up to one-third million atmospheres, or 33 gigapascals) to germanium, we report here a complex gradient nanostructure consisting of, near the surface, nanocrystals with high density of nanotwins. Beyond there, the structure exhibits arrays of amorphous bands which are preceded by planar defects such as stacking faults generated by partial dislocations. At a lower shock stress, the surface region of the recovered target is completely amorphous. We propose that germanium undergoes amorphization above a threshold stress and that the deformation-generated heat leads to nanocrystallization. These experiments are corroborated by molecular dynamics simulations which show that supersonic partial dislocation bursts play a role in triggering the crystalline-to-amorphous transition. PMID:28847926

Generating gradient germanium nanostructures by shock-induced amorphization and crystallization.

PubMed

Zhao, Shiteng; Kad, Bimal; Wehrenberg, Christopher E; Remington, Bruce A; Hahn, Eric N; More, Karren L; Meyers, Marc A

2017-09-12

Gradient nanostructures are attracting considerable interest due to their potential to obtain superior structural and functional properties of materials. Applying powerful laser-driven shocks (stresses of up to one-third million atmospheres, or 33 gigapascals) to germanium, we report here a complex gradient nanostructure consisting of, near the surface, nanocrystals with high density of nanotwins. Beyond there, the structure exhibits arrays of amorphous bands which are preceded by planar defects such as stacking faults generated by partial dislocations. At a lower shock stress, the surface region of the recovered target is completely amorphous. We propose that germanium undergoes amorphization above a threshold stress and that the deformation-generated heat leads to nanocrystallization. These experiments are corroborated by molecular dynamics simulations which show that supersonic partial dislocation bursts play a role in triggering the crystalline-to-amorphous transition.

Transitioning to College and Career: Interim Findings of the LAMP Longitudinal Study.

ERIC Educational Resources Information Center

MacAllum, Keith; Worgs, Donn; Bozick, Robert; McDonald, Deanne

The Lansing Area Manufacturing Partnership (LAMP) is an academically rigorous, business/labor-driven school-to-career program in Lansing, Michigan, that includes business, union, school, and parent partners. The effects of participation in LAMP on transitions from school to higher education and work were examined in a longitudinal study that…

Enhancing Academic Achievement and Transition Outcomes Using Technology. Information Brief. Volume 4, Issue 5

ERIC Educational Resources Information Center

Izzo, Margo Vreeburg; Murray, Alexa; O'Hanlon, Nancy

2005-01-01

This information brief addresses how educators can align transition goals with standards-based education. The Nisonger Center at Ohio State University (OSU) has developed a standards-driven, computer-based curriculum for students with disabilities in grades 8 through 10, whose curriculum emphasizes (1) reading competencies needed to pass…

Interfacial Ordering and Accompanying Divergent Capacitance at Ionic Liquid-Metal Interfaces.

PubMed

Limmer, David T

2015-12-18

A theory is constructed for dense ionic solutions near charged planar walls that is valid for strong interionic correlations. This theory predicts a fluctuation-induced, first-order transition and spontaneous charge density ordering at the interface, in the presence of an otherwise disordered bulk solution. The surface ordering is driven by applied voltage and results in an anomalous differential capacitance, in agreement with recent simulation results and consistent with experimental observations of a wide array of systems. Explicit forms for the charge density profile and capacitance are given. The theory is compared with numerical results for the charge frustrated Ising model, which is also found to exhibit a voltage driven first-order transition.

Interfacial Ordering and Accompanying Divergent Capacitance at Ionic Liquid-Metal Interfaces

NASA Astrophysics Data System (ADS)

Limmer, David T.

2015-12-01

A theory is constructed for dense ionic solutions near charged planar walls that is valid for strong interionic correlations. This theory predicts a fluctuation-induced, first-order transition and spontaneous charge density ordering at the interface, in the presence of an otherwise disordered bulk solution. The surface ordering is driven by applied voltage and results in an anomalous differential capacitance, in agreement with recent simulation results and consistent with experimental observations of a wide array of systems. Explicit forms for the charge density profile and capacitance are given. The theory is compared with numerical results for the charge frustrated Ising model, which is also found to exhibit a voltage driven first-order transition.

Control of Tollmien-Schlichting instabilities by finite distributed wall actuation

NASA Astrophysics Data System (ADS)

Losse, Nikolas R.; King, Rudibert; Zengl, Marcus; Rist, Ulrich; Noack, Bernd R.

2011-06-01

Tollmien-Schlichting waves are one of the key mechanisms triggering the laminar-turbulent transition in a flat-plate boundary-layer flow. By damping these waves and thus delaying transition, skin friction drag can be significantly decreased. In this simulation study, a wall segment is actuated according to a control scheme based on a POD-Galerkin model driven extended Kalman filter for state estimation and a model predictive controller to dampen TS waves by negative superposition based on this information. The setup of the simulation is chosen to resemble actuation with a driven compliant wall, such as a membrane actuator. Most importantly, a method is proposed to integrate such a localized wall actuation into a Galerkin model.

Voltage noise of current-driven vortices in disordered Josephson junction arrays.

PubMed

He, G L; Zhao, Z G; Liu, S; Yang, Y H; Liu, M; Xing, D Y

2006-08-16

Dynamical phenomena of moving vortices and voltage noise spectra are studied in disordered Josephson junction arrays (JJAs). The plastic motion of vortices, smectic flow, and moving Bragg glass phases are separated by two dynamic melting transitions driven by current. From the voltage noise spectra of moving vortices, it is found that the driving current plays an important role in the melting of pinning vortices glass and ordering of moving vortices. The features of noise spectra obtained in the disordered JJA model have been observed recently in the high-temperature superconductor Bi(2)Sr(2)CaCu(2)O(y) near the first-order melting transition, indicating that both of them are related to each other.

Optimal protocols for slowly driven quantum systems.

PubMed

Zulkowski, Patrick R; DeWeese, Michael R

2015-09-01

The design of efficient quantum information processing will rely on optimal nonequilibrium transitions of driven quantum systems. Building on a recently developed geometric framework for computing optimal protocols for classical systems driven in finite time, we construct a general framework for optimizing the average information entropy for driven quantum systems. Geodesics on the parameter manifold endowed with a positive semidefinite metric correspond to protocols that minimize the average information entropy production in finite time. We use this framework to explicitly compute the optimal entropy production for a simple two-state quantum system coupled to a heat bath of bosonic oscillators, which has applications to quantum annealing.

Magnetic and structural transitions in La1-xAxCoO3 ( A=Ca , Sr, and Ba)

NASA Astrophysics Data System (ADS)

Kriener, M.; Braden, M.; Kierspel, H.; Senff, D.; Zabara, O.; Zobel, C.; Lorenz, T.

2009-06-01

We report thermal-expansion, lattice-constant, and specific-heat data of the series La1-xAxCoO3 for 0≤x≤0.30 with A=Ca , Sr, and Ba. For the undoped compound LaCoO3 , the thermal-expansion coefficient α(T) exhibits a pronounced maximum around T=50K caused by a temperature-driven spin-state transition from a low-spin state of the Co3+ ions at low temperatures toward a higher spin state at higher temperatures. The partial substitution of the La3+ ions by divalent Ca2+ , Sr2+ , or Ba2+ ions causes drastic changes in the macroscopic properties of LaCoO3 . The large maximum in α(T) is suppressed and completely vanishes for x≳0.125 . For A=Ca three different anomalies develop in α(T) with further increasing x , which are visible in specific-heat data as well. Together with temperature-dependent x-ray data, we identify several phase transitions as a function of the doping concentration x and temperature. From these data we propose an extended phase diagram for La1-xCaxCoO3 .

DFT+DMFT study of strain and interface effects in d1 and d2 t2 g-perovskites

NASA Astrophysics Data System (ADS)

Sclauzero, Gabriele; Dymkowski, Krzysztof; Ederer, Claude

2015-03-01

Metal-insulator transitions in thin films of early-transition metal correlated oxides are linked to both epitaxial strain and electronic reconstruction at the film/substrate interface. We separately address these two key factors for LaTiO3 and LaVO3 through density functional theory plus dynamical mean-field theory (DFT+DMFT). We find that mere epitaxial strain suffices to induce an insulator-to-metal transition in LaTiO3, but not in LaVO3, in agreement with recent experiments. We show that this difference can be explained by the combined effect of strain-induced changes in the crystal field splitting of t2 g orbitals and different orbital filling in these two materials. The role of the interface is investigated through DFT+DMFT simulations of LaVO3/SrTiO3 heterostructures with varying superlattice periodicities and substrate terminations. Our aim is to assess whether the metallicity observed at the LaVO3/SrTiO3 interface could be driven by pure electronic reconstruction effects, rather than structural or stoichiometric reasons (such as, e.g., O-related defects).

Temperature-induced Lifshitz transition in WTe 2

DOE PAGES

Wu, Yun; Jo, Na Hyun; Ochi, Masayuki; ...

2015-10-12

In this study, we use ultrahigh resolution, tunable, vacuum ultraviolet laser-based, angle-resolved photoemission spectroscopy (ARPES), temperature- and field-dependent resistivity, and thermoelectric power (TEP) measurements to study the electronic properties of WTe 2, a compound that manifests exceptionally large, temperature-dependent magnetoresistance. The Fermi surface consists of two pairs of electron and two pairs of hole pockets along the X–Γ–X direction. Using detailed ARPES temperature scans, we find a rare example of a temperature-induced Lifshitz transition at T≃160 K, associated with the complete disappearance of the hole pockets. Our electronic structure calculations show a clear and substantial shift of the chemical potentialmore » μ(T) due to the semimetal nature of this material driven by modest changes in temperature. This change of Fermi surface topology is also corroborated by the temperature dependence of the TEP that shows a change of slope at T≈175 K and a breakdown of Kohler’s rule in the 70–140 K range. Our results and the mechanisms driving the Lifshitz transition and transport anomalies are relevant to other systems, such as pnictides, 3D Dirac semimetals, and Weyl semimetals.« less

Homogenization in micro-magneto-mechanics

NASA Astrophysics Data System (ADS)

Sridhar, A.; Keip, M.-A.; Miehe, C.

2016-07-01

Ferromagnetic materials are characterized by a heterogeneous micro-structure that can be altered by external magnetic and mechanical stimuli. The understanding and the description of the micro-structure evolution is of particular importance for the design and the analysis of smart materials with magneto-mechanical coupling. The macroscopic response of the material results from complex magneto-mechanical interactions occurring on smaller length scales, which are driven by magnetization reorientation and associated magnetic domain wall motions. The aim of this work is to directly base the description of the macroscopic magneto-mechanical material behavior on the micro-magnetic domain evolution. This will be realized by the incorporation of a ferromagnetic phase-field formulation into a macroscopic Boltzmann continuum by the use of computational homogenization. The transition conditions between the two scales are obtained via rigorous exploitation of rate-type and incremental variational principles, which incorporate an extended version of the classical Hill-Mandel macro-homogeneity condition covering the phase field on the micro-scale. An efficient two-scale computational scenario is developed based on an operator splitting scheme that includes a predictor for the magnetization on the micro-scale. Two- and three-dimensional numerical simulations demonstrate the performance of the method. They investigate micro-magnetic domain evolution driven by macroscopic fields as well as the associated overall hysteretic response of ferromagnetic solids.

Formation and field-driven dynamics of nematic spheroids.

PubMed

Fu, Fred; Abukhdeir, Nasser Mohieddin

2017-07-19

Unlike the canonical application of liquid crystals (LCs), LC displays, emerging technologies based on LC materials are increasingly leveraging the presence of nanoscale defects. The inherent nanoscale characteristics of LC defects present both significant opportunities as well as barriers for the application of this fascinating class of materials. Simulation-based approaches to the study of the effects of confinement and interface anchoring conditions on LC domains has resulted in significant progress over the past decade, where simulations are now able to access experimentally-relevant length scales while simultaneously capturing nanoscale defect structures. In this work, continuum simulations were performed in order to study the dynamics of micron-scale nematic LC spheroids of varying shape. Nematic spheroids are one of the simplest inherently defect-containing LC structures and are relevant to polymer-dispersed LC-based "smart" window technology. Simulation results include nematic phase formation and external field-switching dynamics of nematic spheroids ranging in shape from oblate to prolate. Results include both qualitative and quantitative insight into the complex coupling of nanoscale defect dynamics and structure transitions to micron-scale reorientation. Dynamic mechanisms are presented and related to structural transitions in LC defects present in the nematic domain. Domain-averaged metrics including order parameters and response times are determined for a range of experimentally-accessible electric field strengths. These results have both fundamental and technological relevance, in that increased understanding of LC dynamics in the presence of defects is a key barrier to continued advancement in the field.

Rational design of metal nitride redox materials for solar-driven ammonia synthesis.

PubMed

Michalsky, Ronald; Pfromm, Peter H; Steinfeld, Aldo

2015-06-06

Fixed nitrogen is an essential chemical building block for plant and animal protein, which makes ammonia (NH3) a central component of synthetic fertilizer for the global production of food and biofuels. A global project on artificial photosynthesis may foster the development of production technologies for renewable NH3 fertilizer, hydrogen carrier and combustion fuel. This article presents an alternative path for the production of NH3 from nitrogen, water and solar energy. The process is based on a thermochemical redox cycle driven by concentrated solar process heat at 700-1200°C that yields NH3 via the oxidation of a metal nitride with water. The metal nitride is recycled via solar-driven reduction of the oxidized redox material with nitrogen at atmospheric pressure. We employ electronic structure theory for the rational high-throughput design of novel metal nitride redox materials and to show how transition-metal doping controls the formation and consumption of nitrogen vacancies in metal nitrides. We confirm experimentally that iron doping of manganese nitride increases the concentration of nitrogen vacancies compared with no doping. The experiments are rationalized through the average energy of the dopant d-states, a descriptor for the theory-based design of advanced metal nitride redox materials to produce sustainable solar thermochemical ammonia.

Rational design of metal nitride redox materials for solar-driven ammonia synthesis

PubMed Central

Michalsky, Ronald; Pfromm, Peter H.; Steinfeld, Aldo

2015-01-01

Fixed nitrogen is an essential chemical building block for plant and animal protein, which makes ammonia (NH3) a central component of synthetic fertilizer for the global production of food and biofuels. A global project on artificial photosynthesis may foster the development of production technologies for renewable NH3 fertilizer, hydrogen carrier and combustion fuel. This article presents an alternative path for the production of NH3 from nitrogen, water and solar energy. The process is based on a thermochemical redox cycle driven by concentrated solar process heat at 700–1200°C that yields NH3 via the oxidation of a metal nitride with water. The metal nitride is recycled via solar-driven reduction of the oxidized redox material with nitrogen at atmospheric pressure. We employ electronic structure theory for the rational high-throughput design of novel metal nitride redox materials and to show how transition-metal doping controls the formation and consumption of nitrogen vacancies in metal nitrides. We confirm experimentally that iron doping of manganese nitride increases the concentration of nitrogen vacancies compared with no doping. The experiments are rationalized through the average energy of the dopant d-states, a descriptor for the theory-based design of advanced metal nitride redox materials to produce sustainable solar thermochemical ammonia. PMID:26052421

Properties of Ferroelectric Perovskite Structures under Non-equilibrium Conditions

NASA Astrophysics Data System (ADS)

Zhang, Qingteng

Ferroelectric materials have received lots of attention thanks to their intriguing properties such as the piezoelectric and pyroelectric effects, as well as the large dielectric constants and the spontaneous polarization which can potentially be used for information storage. In particular, perovskite crystal has a very simple unit cell structure yet a very rich phase transition diagram, which makes it one of the most intensively studied ferroelectric materials. In this dissertation, we use effective Hamiltonian, a first-principles-based computational technique to study the finite-temperature properties of ferroelectric perovskites. We studied temperature-graded (BaxSr 1-x)TiO3 (BST) bulk alloys as well as the dynamics of nanodomain walls (nanowalls) in Pb(Zr xTi1-x)O 3 (PZT) ultra-thin films under the driving force of an AC field. Our computations suggest that, for the temperature-graded BST, the polarization responds to the temperature gradient (TG), with the "up" and "down" offset observed in polarization components along the direction of TG, in agreement with the findings from experiments. For the nanowalls in PZT, the dynamics can be described by the damped-harmonic-oscillator model, and we observed a size-driven transition from resonance to relaxational dynamics at a critical thickness of 7.2 nm. The transition originates from the change in the effective mass of a nanowall as a film thickness increases. Some of the findings may find potential applications in various devices, such as thermal sensors, energy converters, or novel memory units.

Exploring Polarization Rotation Phase Instabilities in Super-Tetragonal BiFeO3 Epitaxial Thin Films and Their Technological Implications

DOE PAGES

Cao, Ye; Yang, Mr. Shuzhen; Jesse, Stephen; ...

2016-01-01

Many functional properties of ferroelectrics are underlain by structural instabilities, which render these materials very susceptible to small alternating applied fields (electric, mechanical, etc.) through certain constitutive coupling relations, e.g., elastic compliance and piezoelectric response, and often such instabilities can be shifted by static applied fields thus meaning tunable dynamic properties. Structural instabilities are naturally accommodated on the brink of morphotropic phase boundaries (MPB s) where multiple phases of small energy difference coexist in different crystallographic forms. Canonical MPB is realized through compositional mixture, as is typically exemplified by Pb(Zr1-xTix)O3 solid solutions and relaxor ferroelectrics of (1-x)PbMg1/3Nb2/3O3-xPbTiO3. More recently, amore » strain-driven MPB has been discovered in BiFeO3 (BFO) thin films epitaxially grown on LaAlO3 (LAO) crystal substrates (which imposes about -4.5% in-plane strains). Such an MPB is in between a rhombohedral (R) phase that bulk BFO exhibits and a so-called super-tetragonal (T) phase, which name hints at its giant lattice axial ratio (c/a ~ 1.23) and accordingly high electric polarization (~1.5 C m-2). The discovery of an MPB in BFO has revealed another facet of this multiferroic system, further adding opportunities to its many exotic functionalities such as domain wall conduction, magnetoelectric and photovoltaic effects As with other MPB s, large electric-field induced strains as well as more underlying lattice softening effects are observed near this MPB promising piezoelectric-based applications. In addition, T-phase BFO itself shows distinct properties, e.g., electronic band gap and optical absorption, from the R-phase and the resultant switching effects between them may also be exploitable. However, unlike conventional ferroelectric oxides where the phases across an MPB usually have subtle difference caused by rotations of an ion off-centering polarization, the BFO system bears multiple structural degrees of freedom, in particular antiferrodistortive modes of oxygen octahedral tilt, and a multitude of structural transition paths are thereby facilitated. Moreover, since the MPB of BFO is driven by epitaxial strain, it is sensitive to the strain relaxation related to film thickness and growth conditions, and above some critical thickness the films appear in the form of a hierarchical mixed-phase microstructure involving several coexistent polymorphs with distinct lattice distortion (monoclinic phases) and tilts. Elastic and electrical heterogeneities are necessary consequences of such complex microstructure, which couple to the intrinsic order parameters and expectedly have profound influence on the structural dynamics and material properties. All these make it a demanding task to obtain a deep understanding of this MPB system on par with its application prospect. The thin-film material form also brings in experimental restrictions to the MPB phase transition studies of BFO since many pertinent techniques fail to operate at the nanoscale or suffer from formidably weak signals. Therefore, static structural characterizations using e.g. X-ray diffraction, electron microscopy and Raman scattering have prevailed thus far. Recently, we adapted band-excitation piezoresponse spectroscopy (BEPS) to probe the bias-induced R/T phase transition dynamics of BFO/SrTiO3 (STO) thin films, and revealed the soft-mode elastic behavior of the transition. The efficacy of our method, along with standard piezoresponse force microscopy (PFM), can be significantly leveraged by integrating a variety of local and/or global excitations, e.g., tip pressure (10 s GPa attainable), heating, photo-irradiation, available to modern scanning probe platforms. This can thus afford unique opportunities to survey the structural dynamics of ferroelectric materials coupled to those field variables, enabling rapid discovery or validation of their functional properties. In this study, we focus on the T-phase BFO/LAO system; we have examined its phase transition behavior not only due to local coaction of tip bias and loading force, but also under device-level global electric fields in a coplanar capacitor. The intrinsic elastic softening phenomena near the structural transitions are comprehensively revealed by BEPS and corroborated by phase-field modeling. Our findings may open a new pathway for technological utilization of the MPB phase instabilities of BFO.« less

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

Cao, Ye; Yang, Mr. Shuzhen; Jesse, Stephen

Many functional properties of ferroelectrics are underlain by structural instabilities, which render these materials very susceptible to small alternating applied fields (electric, mechanical, etc.) through certain constitutive coupling relations, e.g., elastic compliance and piezoelectric response, and often such instabilities can be shifted by static applied fields thus meaning tunable dynamic properties. Structural instabilities are naturally accommodated on the brink of morphotropic phase boundaries (MPB s) where multiple phases of small energy difference coexist in different crystallographic forms. Canonical MPB is realized through compositional mixture, as is typically exemplified by Pb(Zr1-xTix)O3 solid solutions and relaxor ferroelectrics of (1-x)PbMg1/3Nb2/3O3-xPbTiO3. More recently, amore » strain-driven MPB has been discovered in BiFeO3 (BFO) thin films epitaxially grown on LaAlO3 (LAO) crystal substrates (which imposes about -4.5% in-plane strains). Such an MPB is in between a rhombohedral (R) phase that bulk BFO exhibits and a so-called super-tetragonal (T) phase, which name hints at its giant lattice axial ratio (c/a ~ 1.23) and accordingly high electric polarization (~1.5 C m-2). The discovery of an MPB in BFO has revealed another facet of this multiferroic system, further adding opportunities to its many exotic functionalities such as domain wall conduction, magnetoelectric and photovoltaic effects As with other MPB s, large electric-field induced strains as well as more underlying lattice softening effects are observed near this MPB promising piezoelectric-based applications. In addition, T-phase BFO itself shows distinct properties, e.g., electronic band gap and optical absorption, from the R-phase and the resultant switching effects between them may also be exploitable. However, unlike conventional ferroelectric oxides where the phases across an MPB usually have subtle difference caused by rotations of an ion off-centering polarization, the BFO system bears multiple structural degrees of freedom, in particular antiferrodistortive modes of oxygen octahedral tilt, and a multitude of structural transition paths are thereby facilitated. Moreover, since the MPB of BFO is driven by epitaxial strain, it is sensitive to the strain relaxation related to film thickness and growth conditions, and above some critical thickness the films appear in the form of a hierarchical mixed-phase microstructure involving several coexistent polymorphs with distinct lattice distortion (monoclinic phases) and tilts. Elastic and electrical heterogeneities are necessary consequences of such complex microstructure, which couple to the intrinsic order parameters and expectedly have profound influence on the structural dynamics and material properties. All these make it a demanding task to obtain a deep understanding of this MPB system on par with its application prospect. The thin-film material form also brings in experimental restrictions to the MPB phase transition studies of BFO since many pertinent techniques fail to operate at the nanoscale or suffer from formidably weak signals. Therefore, static structural characterizations using e.g. X-ray diffraction, electron microscopy and Raman scattering have prevailed thus far. Recently, we adapted band-excitation piezoresponse spectroscopy (BEPS) to probe the bias-induced R/T phase transition dynamics of BFO/SrTiO3 (STO) thin films, and revealed the soft-mode elastic behavior of the transition. The efficacy of our method, along with standard piezoresponse force microscopy (PFM), can be significantly leveraged by integrating a variety of local and/or global excitations, e.g., tip pressure (10 s GPa attainable), heating, photo-irradiation, available to modern scanning probe platforms. This can thus afford unique opportunities to survey the structural dynamics of ferroelectric materials coupled to those field variables, enabling rapid discovery or validation of their functional properties. In this study, we focus on the T-phase BFO/LAO system; we have examined its phase transition behavior not only due to local coaction of tip bias and loading force, but also under device-level global electric fields in a coplanar capacitor. The intrinsic elastic softening phenomena near the structural transitions are comprehensively revealed by BEPS and corroborated by phase-field modeling. Our findings may open a new pathway for technological utilization of the MPB phase instabilities of BFO.« less

Effect of the fcc-hcp martensitic transition on the equation of state of solid krypton up to 140 GPa

NASA Astrophysics Data System (ADS)

Rosa, A. D.; Garbarino, G.; Briggs, R.; Svitlyk, V.; Morard, G.; Bouhifd, M. A.; Jacobs, J.; Irifune, T.; Mathon, O.; Pascarelli, S.

2018-03-01

Solid krypton (Kr) undergoes a pressure-induced martensitic phase transition from a face-centered cubic (fcc) to a hexagonal close-packed (hcp) structure. These two phases coexist in a very wide pressure domain inducing important modifications of the bulk properties of the resulting mixed phase system. Here, we report a detailed in situ x-ray diffraction and absorption study of the influence of the fcc-hcp phase transition on the compression behavior of solid krypton in an extended pressure domain up to 140 GPa. The onset of the hcp-fcc transformation was observed in this study at around 2.7 GPa and the coexistence of these two phases up to 140 GPa, the maximum investigated pressure. The appearance of the hcp phase is also evidenced by the pressure-induced broadening and splitting of the first peak in the XANES spectra. We demonstrate that the transition is driven by a continuous nucleation and intergrowth of nanometric hcp stacking faults that evolve in the fcc phase. These hcp stacking faults are unaffected by high-temperature annealing, suggesting that plastic deformation is not at their origin. The apparent small Gibbs free-energy differences between the two structures that decrease upon compression may explain the nucleation of hcp stacking faults and the large coexistence domain of fcc and hcp krypton. We observe a clear anomaly in the equation of state of the fcc solid at ˜20 GPa when the proportion of the hcp form reaches ˜20 % . We demonstrate that this anomaly is related to the difference in stiffness between the fcc and hcp phases and propose two distinct equation of states for the low and high-pressure regimes.

Layered transition metal dichalcogenide electrochemistry: journey across the periodic table.

PubMed

Chia, Xinyi; Pumera, Martin

2018-06-08

Studies on layered transition metal dichalcogenides (TMDs), in particular for Group VIB TMDs like MoS2 and WS2, have long reached a crescendo in the realms of electrochemical applications initiated by their remarkable catalytic and electronic properties. One area that garnered considerable attention is the fervent pursuit of layered TMDs as electrocatalysts for hydrogen evolution reaction (HER), driven by global efforts towards reducing carbon footprint and attaining hydrogen economy. This Tutorial Review captures the essence of electrochemistry of different classes of layered TMDs and metal chalcogenides across the period table and showcases their tuneable electrochemical and HER catalytic attributes that are governed by the elemental composition, structure and anisotropy. Of interest to the assiduously studied Group VIB TMDs, we describe the role of elemental constituents and material purity in aspects of surface composition and structure, on their electrochemistry. Across families of layered TMDs in the periodic table, we highlight the apparent trends in their electrochemical and electrocatalytic properties through diligent comparison. Inevitably, these trends vary according to the type of chalcogen or transition metal that constitutes the eventual TMD. Beyond layered TMDs, we discuss the electrochemistry and recent progress in HER electrocatalysis of other layered metal chalcogenides that are overshadowed by the success of Group VIB TMDs. At the pinnacle of the emergent applications of layered TMDs, it is prudent to demystify the intrinsic electrochemical behaviour that originates from the participation of the elemental constitution of transition metal or chalcogen. Moreover, knowledge of the catalytic and electronic properties of the various TMD families and emerging trends across the period or down the group is of paramount importance when introducing or refining their prospective uses. The annotations in this Tutorial Review are envisioned to promote discourse into the catalytic and electrochemical trends of TMDs that is currently absent.

Structure and magnetic properties of L n MnSbO ( L n = La and Ce)

DOE PAGES

Zhang, Qiang; Kumar, C. M. N.; Tian, Wei; ...

2016-03-11

Here, a neutron powder diffraction (NPD) study of LnMnSbO (Ln = La or Ce) reveals differences between the magnetic ground state of the two compounds due to the strong Ce-Mn coupling compared to La-Mn. The two compounds adopt the P4/nmm space group down to 2 K, and whereas magnetization measurements do not show obvious anomaly at high temperatures, NPD reveals a C-type antiferromagnetic (AFM) order below T N = 255K for LaMnSbO and 240 K for CeMnSbO. While the magnetic structure of LaMnSbO is preserved to base temperature, a sharp transition at T SR = 4.5K is observed in CeMnSbOmore » due to a spin-reorientation (SR) transition of the Mn 2+ magnetic moments from pointing along the c axis to the ab plane. The SR transition in CeMnSbO is accompanied by a simultaneous long-range AFM ordering of the Ce moments, which indicates that the Mn SR transition is driven by the Ce-Mn coupling. The ordered moments are found to be somewhat smaller than those expected for Mn 2+ (S = 5/2) in insulators, but large enough to suggest that these compounds belong to the class of local-moment antiferromagnets. The lower T N found in these two compounds compared to the As-based counterparts (T N = 317 for LaMnAsO, T N = 347K for CeMnAsO) indicates that the Mn-Pn (Pn=As or Sb) hybridization that mediates the superexchange Mn-Pn-Mn coupling is weaker for the Sb-based compounds.« less

Semiconductor-to-metal phase change in MoTe2 layers (Conference Presentation)

NASA Astrophysics Data System (ADS)

Davydov, Albert V.; Krylyuk, Sergiy; Kalish, Irina; Meshi, Louisa; Beams, Ryan; Kalanyan, Berc; Sharma, Deepak K.; Beck, Megan; Bergeron, Hadallia; Hersam, Mark C.

2016-09-01

Molybdenum ditelluride (MoTe2), which can exist in a semiconducting prismatic hexagonal (2H) or a metallic distorted octahedral (1T') phases, is one of the very few materials that exhibit metal-semiconductor transition. Temperature-driven 2H - 1T' phase transition in bulk MoTe2 occurs at high temperatures (above 900 °C) and it is usually accompanied by Te loss. The latter can exacerbate the control over reversibility of the phase transition. Here, we study effects of high-temperature annealing on phase transition in MoTe2 single crystals. First, MoTe2 were grown in sealed evacuated quartz ampoules from polycrystalline MoTe2 powder in an iodine-assisted chemical vapor transport process at 1000 °C. The 2H and 1T' phases were stabilized by controlling the cooling rate after the growth. In particular, slow cooling at 10 °C/h rate yielded the 2H phase whereas the 1T' phase was stabilized by ice-water quenching. Next, the phase conversion was achieved by annealing MoTe2 single crystals in vacuum-sealed ampoules at 1000 °C with or without additional poly-MoTe2 powder followed by fast or slow cooling. Similarly to the CVT growth, slow cooling and quenching consistently produced 2H and 1T' phases, respectively, regardless of the initial MoTe2 crystal structure. We will discuss structural and optical properties of the as-grown and phase-converted MoTe2 single crystals using TEM, SEM/EDS, XRD, XPS and Raman. Electrical characteristics of two-terminal devices made from metallic 1T' and bottom-gated FETs made from 2H exfoliated crystals will also be presented.

Distinct local structure of superconducting Ca10M4As8(Fe2As2)5 (M =Pt ,Ir)

NASA Astrophysics Data System (ADS)

Paris, E.; Wakita, T.; Proux, O.; Yokoya, T.; Kudo, K.; Mitsuoka, D.; Kimura, T.; Fujimura, K.; Nishimoto, N.; Ioka, S.; Nohara, M.; Mizokawa, T.; Saini, N. L.

2017-12-01

We have studied the local structure of superconducting Ca10Pt4As8(Fe2As2)5 (Pt10418) and Ca10Ir4As8(Fe2As2)5 (Ir10418) iron arsenides, showing different transition temperatures (Tc=38 and 16 K, respectively), by polarized Fe K -edge extended x-ray absorption fine-structure measurements. Despite the similar average crystal structures, the local structures of the FeAs4 tetrahedra in the two compounds are found to be very different. The FeAs4 in Pt10418 is close to a regular tetrahedron, while it deviates largely in Ir10418. The Fe-Fe correlations in the two compounds are characterized by similar bond-length characteristics; however, the static disorder in Pt10418 is significantly lower than that in Ir10418. The results suggest that the optimized local structure and reduced disorder are the reasons for higher Tc and well-defined electronic states in Pt10418 unlike Ir10418 showing the coexistence of glassy and normal electrons at the Fermi surface, and hence provide direct evidence of the local-structure-driven optimization of the electronic structure and superconductivity in iron arsenides.

CosmoTransitions: Computing cosmological phase transition temperatures and bubble profiles with multiple fields

NASA Astrophysics Data System (ADS)

Wainwright, Carroll L.

2012-09-01

I present a numerical package (CosmoTransitions) for analyzing finite-temperature cosmological phase transitions driven by single or multiple scalar fields. The package analyzes the different vacua of a theory to determine their critical temperatures (where the vacuum energy levels are degenerate), their supercooling temperatures, and the bubble wall profiles which separate the phases and describe their tunneling dynamics. I introduce a new method of path deformation to find the profiles of both thin- and thick-walled bubbles. CosmoTransitions is freely available for public use.Program summaryProgram Title: CosmoTransitionsCatalogue identifier: AEML_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEML_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 8775No. of bytes in distributed program, including test data, etc.: 621096Distribution format: tar.gzProgramming language: Python.Computer: Developed on a 2009 MacBook Pro. No computer-specific optimization was performed.Operating system: Designed and tested on Mac OS X 10.6.8. Compatible with any OS with Python installed.RAM: Approximately 50 MB, mostly for loading plotting packages.Classification: 1.9, 11.1.External routines: SciPy, NumPy, matplotLibNature of problem: I describe a program to analyze early-Universe finite-temperature phase transitions with multiple scalar fields. The goal is to analyze the phase structure of an input theory, determine the amount of supercooling at each phase transition, and find the bubble-wall profiles of the nucleated bubbles that drive the transitions.Solution method: To find the bubble-wall profile, the program assumes that tunneling happens along a fixed path in field space. This reduces the equations of motion to one dimension, which can then be solved using the overshoot/undershoot method. The path iteratively deforms in the direction opposite the forces perpendicular to the path until the perpendicular forces vanish (or become very small). To find the phase structure, the program finds and integrates the change in a phase's minimum with respect to temperature.Running time: Approximately 1 minute for full analysis of the two-scalar-field test model on a 2.5 GHz CPU.

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.