Showing papers on "Phase (matter) published in 2014"

Observation of Majorana fermions in ferromagnetic atomic chains on a superconductor

Abstract: Majorana fermions are predicted to localize at the edge of a topological superconductor, a state of matter that can form when a ferromagnetic system is placed in proximity to a conventional superconductor with strong spin-orbit interaction. With the goal of realizing a one-dimensional topological superconductor, we have fabricated ferromagnetic iron (Fe) atomic chains on the surface of superconducting lead (Pb). Using high-resolution spectroscopic imaging techniques, we show that the onset of superconductivity, which gaps the electronic density of states in the bulk of the Fe chains, is accompanied by the appearance of zero-energy end-states. This spatially resolved signature provides strong evidence, corroborated by other observations, for the formation of a topological phase and edge-bound Majorana fermions in our atomic chains.

Phase-engineered low-resistance contacts for ultrathin MoS2 transistors.

Abstract: Ultrathin molybdenum disulphide (MoS2) has emerged as an interesting layered semiconductor because of its finite energy bandgap and the absence of dangling bonds. However, metals deposited on the semiconducting 2H phase usually form high-resistance (0.7 kΩ μm–10 kΩ μm) contacts, leading to Schottky-limited transport. In this study, we demonstrate that the metallic 1T phase of MoS2 can be locally induced on semiconducting 2H phase nanosheets, thus decreasing contact resistances to 200–300 Ω μm at zero gate bias. Field-effect transistors (FETs) with 1T phase electrodes fabricated and tested in air exhibit mobility values of ~50 cm2 V−1 s−1, subthreshold swing values below 100 mV per decade, on/off ratios of >107, drive currents approaching ~100 μA μm−1, and excellent current saturation. The deposition of different metals has limited influence on the FET performance, suggesting that the 1T/2H interface controls carrier injection into the channel. An increased reproducibility of the electrical characteristics is also obtained with our strategy based on phase engineering of MoS2. Non-optimal electrical contacts can significantly limit the performance of MoS2-based thin-film transistors. Transformation of semiconducting MoS2 into its metallic phase is now shown as a viable strategy to decrease the metal–MoS2 contact resistance.

Atomic mechanism of the semiconducting-to-metallic phase transition in single-layered MoS2.

Abstract: Phase transitions can be used to alter the properties of a material without adding any additional atoms and are therefore of significant technological value. In a solid, phase transitions involve collective atomic displacements, but such atomic processes have so far only been investigated using macroscopic approaches. Here, we show that in situ scanning transmission electron microscopy can be used to follow the structural transformation between semiconducting (2H) and metallic (1T) phases in single-layered MoS2, with atomic resolution. The 2H/1T phase transition involves gliding atomic planes of sulphur and/or molybdenum and requires an intermediate phase (α-phase) as a precursor. The migration of two kinds of boundaries (β- and γ-boundaries) is also found to be responsible for the growth of the second phase. Furthermore, we show that areas of the 1T phase can be controllably grown in a layer of the 2H phase using an electron beam.

Semiconducting layered blue phosphorus: a computational study

Abstract: We investigate a previously unknown phase of phosphorus that shares its layered structure and high stability with the black phosphorus allotrope. We find the in-plane hexagonal structure and bulk layer stacking of this structure, which we call "blue phosphorus," to be related to graphite. Unlike graphite and black phosphorus, blue phosphorus displays a wide fundamental band gap. Still, it should exfoliate easily to form quasi-two-dimensional structures suitable for electronic applications. We study a likely transformation pathway from black to blue phosphorus and discuss possible ways to synthesize the new structure.

Pre-nucleation clusters as solute precursors in crystallisation

Abstract: Crystallisation is at the heart of various scientific disciplines, but still the understanding of the molecular mechanisms underlying phase separation and the formation of the first solid particles in aqueous solution is rather limited. In this review, classical nucleation theory, as well as established concepts of spinodal decomposition and liquid–liquid demixing, is introduced together with a description of the recently proposed pre-nucleation cluster pathway. The features of pre-nucleation clusters are presented and discussed in relation to recent modifications of the classical and established models for phase separation, together with a review of experimental work and computer simulations on the characteristics of pre-nucleation clusters of calcium phosphate, calcium carbonate, iron(oxy)(hydr)oxide, silica, and also amino acids as an example of small organic molecules. The role of pre-nucleation clusters as solute precursors in the emergence of a new phase is summarized, and the link between the chemical speciation of homogeneous solutions and the process of phase separation via pre-nucleation clusters is highlighted.

Physical adsorption characterization of nanoporous materials: progress and challenges

Abstract: Within the last two decades major progress has been achieved in understanding the adsorption and phase behavior of fluids in ordered nanoporous materials and in the development of advanced approaches based on statistical mechanics such as molecular simulation and density functional theory (DFT) of inhomogeneous fluids. This progress, coupled with the availability of high resolution experimental procedures for the adsorption of various subcritical fluids, has led to advances in the structural characterization by physical adsorption. It was demonstrated that the application of DFT based methods on high resolution experimental adsorption isotherms provides a much more accurate and comprehensive pore size analysis compared to classical, macroscopic methods. This article discusses important aspects of major underlying mechanisms associated with adsorption, pore condensation and hysteresis behavior in nanoporous solids. We discuss selected examples of state-of-the-art pore size characterization and also reflect briefly on the existing challenges in physical adsorption characterization.

Broad temperature plateau for thermoelectric figure of merit ZT>2 in phase-separated PbTe0.7S0.3

Abstract: Obtaining highly efficient thermoelectric materials relies on a high ZT, and on this value being consistently high over a wide temperature range. Here, the authors demonstrate a phase-separated PbTe-based material that exhibits a ZT of >2 from 673 to 923 K, and a resultantly high average ZT of 1.56 between 300 and 900 K.

Scalable enhancement of graphene oxide properties by thermally driven phase transformation

Abstract: Graphene oxide sheets hold promise for a variety of applications but are disordered and inhomogeneous on synthesis. Although processes to resolve this exist they typically remove oxygen groups, affecting the sheets’ properties. Now, a scalable, mild thermal annealing procedure has been devised that enhances the optical and electronic properties of graphene oxide sheets through phase transformation, while preserving their oxygen functionality.

Phase behaviour of active Brownian particles: the role of dimensionality

Abstract: Recently, there has been much interest in activity-induced phase separations in concentrated suspensions of “active Brownian particles” (ABPs), self-propelled spherical particles whose direction of motion relaxes through thermal rotational diffusion. To date, almost all these studies have been restricted to 2 dimensions. In this work we study activity-induced phase separation in 3D and compare the results with previous and new 2D simulations. To this end, we performed state-of-the-art Brownian dynamics simulations of up to 40 million ABPs – such very large system sizes are unavoidable to evade finite size effects in 3D. Our results confirm the picture established for 2D systems in which an activity-induced phase separation occurs, with strong analogies to equilibrium gas–liquid spinodal decomposition, in spite of the purely non-equilibrium nature of the driving force behind the phase separation. However, we also find important differences between the 2D and 3D cases. Firstly, the shape and position of the phase boundaries is markedly different for the two cases. Secondly, for the 3D coarsening kinetics we find that the domain size grows in time according to the classical diffusive t1/3 law, in contrast to the nonstandard subdiffusive exponent observed in 2D.

The effects of crystallographic orientation and strain of thin Hf0.5Zr0.5O2 film on its ferroelectricity

Abstract: To elucidate the origin of the formation of the ferroelectric phase in Hf0.5Zr0.5O2 films, the effects of film strain and crystallographic orientation on the properties were examined. Using a (111)-textured Pt bottom electrode, Hf0.5Zr0.5O2 films with a (111)-preferred texture inappropriate for transforming their phase from non-ferroelectric tetragonal to ferroelectric orthorhombic phase were deposited. In contrast, randomly oriented Hf0.5Zr0.5O2 films, grown on the TiN electrode, showed feasible ferroelectric properties due to their transformation to the ferroelectric orthorhombic phase. The origin of such transformation is the large in-plane tensile strain for the elongation of the c-axis of the tetragonal phase.

An understanding of high entropy alloys from phase diagram calculations

Abstract: The concept of High Entropy Alloy (HEA) is understood from the point of view of phase diagram calculation. The role of entropy of mixing on the phase stability is discussed for both ideal and non-ideal solid solution phases. The relative stability of a solid solution phase and line compounds is illustrated using hypothetical systems. Calculated binary and multicomponent phase diagrams are used to explain the phenomena observed experimentally for HEAs. The potential of using the CALPHAD (CALculation of PHAse Diagrams) approach in aiding the design of alloys with multiple key components is also discussed.

High-Entropy Alloys with a Hexagonal Close-Packed Structure Designed by Equi-Atomic Alloy Strategy and Binary Phase Diagrams

Abstract: High-entropy alloys (HEAs) with an atomic arrangement of a hexagonal close-packed (hcp) structure were found in YGdTbDyLu and GdTbDyTmLu alloys as a nearly single hcp phase. The equi-atomic alloy design for HEAs assisted by binary phase diagrams started with selecting constituent elements with the hcp structure at room temperature by permitting allotropic transformation at a high temperature. The binary phase diagrams comprising the elements thus selected were carefully examined for the characteristics of miscibility in both liquid and solid phases as well as in both solids due to allotropic transformation. The miscibility in interest was considerably narrow enough to prevent segregation from taking place during casting around the equi-atomic composition. The alloy design eventually gave candidates of quinary equi-atomic alloys comprising heavy lanthanides principally. The XRD analysis revealed that YGdTbDyLu and GdTbDyTmLu alloys thus designed are formed into the hcp structure in a nearly single phase. It was found that these YGdTbDyLu and GdTbDyTmLu HEAs with an hcp structure have delta parameter (δ) values of 1.4 and 1.6, respectively, and mixing enthalpy (ΔH mix) = 0 kJ/mol for both alloys. These alloys were consistently plotted in zone S for disordered HEAs in a δ-ΔH mix diagram reported by Zhang et al. (Adv Eng Mater 10:534, 2008). The value of valence electron concentration of the alloys was evaluated to be 3 as the first report for HEAs with an hcp structure. The finding of HEAs with the hcp structure is significant in that HEAs have been extended to covering all three simple metallic crystalline structures ultimately followed by the body- and face-centered cubic (bcc and fcc) phases and to all four simple solid solutions that contain the glassy phase from high-entropy bulk metallic glasses.

In situ detection of hydrogen-induced phase transitions in individual palladium nanocrystals

Abstract: Many energy- and information-storage processes rely on phase changes of nanomaterials in reactive environments. Compared to their bulk counterparts, nanostructured materials seem to exhibit faster charging and discharging kinetics, extended life cycles, and size-tunable thermodynamics. However, in ensemble studies of these materials, it is often difficult to discriminate between intrinsic size-dependent properties and effects due to sample size and shape dispersity. Here, we detect the phase transitions of individual palladium nanocrystals during hydrogen absorption and desorption, using in situ electron energy-loss spectroscopy in an environmental transmission electron microscope. In contrast to ensemble measurements, we find that palladium nanocrystals undergo sharp transitions between the α and β phases, and that surface effects dictate the size dependence of the hydrogen absorption pressures. Our results provide a general framework for monitoring phase transitions in individual nanocrystals in a reactive environment and highlight the importance of single-particle approaches for the characterization of nanostructured materials.

Charge carrier mobility in hybrid halide perovskites

Abstract: The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann theory for diffusive transport in the relaxation time approximation. We find the mobility of electrons to be in the range 5-10 cm$^2$V$^{-1}$s$^{-1}$ and that for holes within 1-5 cm$^2$V$^{-1}$s$^{-1}$, where the variations depend on the crystal structure investigated and the level of doping. Such results, in good agreement with recent experiments, set the relaxation time to about 1 ps, which is the time-scale for the molecular rotation at room temperature. For the room temperature tetragonal phase we explore two possible orientations of the organic cations and find that the mobility has a significant asymmetry depending on the direction of the current with respect to the molecular axis. This is due mostly to the way the PbI$_3$ octahedral symmetry is broken. Interestingly we find that substituting I with Cl has minor effects on the mobilities. Our analysis suggests that the carrier mobility is probably not a key factor in determining the high solar-harvesting efficiency of this class of materials.

Thermo-responsive Diblock Copolymer Worm Gels in Non-polar Solvents

Abstract: Benzyl methacrylate (BzMA) is polymerized using a poly(lauryl methacrylate) macromolecular chain transfer agent (PLMA macro-CTA) using reversible addition–fragmentation chain transfer (RAFT) polymerization at 70 °C in n-dodecane. This choice of solvent leads to an efficient dispersion polymerization, with polymerization-induced self-assembly (PISA) occurring via the growing PBzMA block to produce a range of PLMA–PBzMA diblock copolymer nano-objects, including spheres, worms, and vesicles. In the present study, particular attention is paid to the worm phase, which forms soft free-standing gels at 20 °C due to multiple inter-worm contacts. Such worm gels exhibit thermo-responsive behavior: heating above 50 °C causes degelation due to the onset of a worm-to-sphere transition. Degelation occurs because isotropic spheres interact with each other much less efficiently than the highly anisotropic worms. This worm-to-sphere thermal transition is essentially irreversible on heating a dilute solution (0.10% w/w) bu...

A review of air-ice chemical and physical interactions (AICI): liquids, quasi-liquids, and solids in snow

Abstract: Snow in the environment acts as a host to rich chemistry and provides a matrix for physical exchange of contaminants within the ecosystem. The goal of this review is to summarise the current state of knowledge of physical processes and chemical reactivity in surface snow with relevance to polar regions. It focuses on a description of impurities in distinct compartments present in surface snow, such as snow crystals, grain boundaries, crystal surfaces, and liquid parts. It emphasises the microscopic description of the ice surface and its link with the environment. Distinct differences between the disordered air-ice interface, often termed quasi-liquid layer, and a liquid phase are highlighted. The reactivity in these different compartments of surface snow is discussed using many experimental studies, simulations, and selected snow models from the molecular to the macro-scale. Although new experimental techniques have extended our knowledge of the surface properties of ice and their impact on some single reactions and processes, others occurring on, at or within snow grains remain unquantified. The presence of liquid or liquid-like compartments either due to the formation of brine or disorder at surfaces of snow crystals below the freezing point may strongly modify reaction rates. Therefore, future experiments should include a detailed characterisation of the surface properties of the ice matrices. A further point that remains largely unresolved is the distribution of impurities between the different domains of the condensed phase inside the snowpack, i.e. in the bulk solid, in liquid at the surface or trapped in confined pockets within or between grains, or at the surface. While surface-sensitive laboratory techniques may in the future help to resolve this point for equilibrium conditions, additional uncertainty for the environmental snowpack may be caused by the highly dynamic nature of the snowpack due to the fast metamorphism occurring under certain environmental conditions. Due to these gaps in knowledge the first snow chemistry models have attempted to reproduce certain processes like the long-term incorporation of volatile compounds in snow and firn or the release of reactive species from the snowpack. Although so far none of the models offers a coupled approach of physical and chemical processes or a detailed representation of the different compartments, they have successfully been used to reproduce some field experiments. A fully coupled snow chemistry and physics model remains to be developed.

Theory and simulation studies of effective interactions, phase behavior and morphology in polymer nanocomposites

Abstract: Polymer nanocomposites are a class of materials that consist of a polymer matrix filled with inorganic/organic nanoscale additives that enhance the inherent macroscopic (mechanical, optical and electronic) properties of the polymer matrix. Over the past few decades such materials have received tremendous attention from experimentalists, theoreticians, and computational scientists. These studies have revealed that the macroscopic properties of polymer nanocomposites depend strongly on the (microscopic) morphology of the constituent nanoscale additives in the polymer matrix. As a consequence, intense research efforts have been directed to understand the relationships between interactions, morphology, and the phase behavior of polymer nanocomposites. Theory and simulations have proven to be useful tools in this regard due to their ability to link molecular level features of the polymer and nanoparticle additives to the resulting morphology within the composite. In this article we review recent theory and simulation studies, presenting briefly the methodological developments underlying PRISM theories, density functional theory, self-consistent field theory approaches, and atomistic and coarse-grained molecular simulations. We first discuss the studies on polymer nanocomposites with bare or un-functionalized nanoparticles as additives, followed by a review of recent work on composites containing polymer grafted or functionalized nanoparticles as additives. We conclude each section with a brief outlook on some potential future directions.

Freezing and phase separation of self-propelled disks

Abstract: We study numerically a model of soft polydisperse and non-aligning self-propelled particles interacting through elastic repulsion, which was recently shown to exhibit active phase separation in two dimensions in the absence of any attractive interaction or breaking of the orientational symmetry. We construct a phase diagram in terms of activity and packing fraction and identify three distinct regimes: a homogeneous liquid with anomalous cluster size distribution, a phase-separated state both at high and at low density, and a frozen phase. We provide a physical interpretation of the various regimes and develop scaling arguments for the boundaries separating them.

Charge carrier recombination channels in the low-temperature phase of organic-inorganic lead halide perovskite thin films

Abstract: The optoelectronic properties of the mixed hybrid lead halide perovskite CH3NH3PbI3−xClx have been subject to numerous recent studies related to its extraordinary capabilities as an absorber material in thin film solar cells. While the greatest part of the current research concentrates on the behavior of the perovskite at room temperature, the observed influence of phonon-coupling and excitonic effects on charge carrier dynamics suggests that low-temperature phenomena can give valuable additional insights into the underlying physics. Here, we present a temperature-dependent study of optical absorption and photoluminescence (PL) emission of vapor-deposited CH3NH3PbI3−xClx exploring the nature of recombination channels in the room- and the low-temperature phase of the material. On cooling, we identify an up-shift of the absorption onset by about 0.1 eV at about 100 K, which is likely to correspond to the known tetragonal-to-orthorhombic transition of the pure halide CH3NH3PbI3. With further decreasing temperature, a second PL emission peak emerges in addition to the peak from the room-temperature phase. The transition on heating is found to occur at about 140 K, i.e., revealing significant hysteresis in the system. While PL decay lifetimes are found to be independent of temperature above the transition, significantly accelerated recombination is observed in the low-temperature phase. Our data suggest that small inclusions of domains adopting the room-temperature phase are responsible for this behavior rather than a spontaneous increase in the intrinsic rate constants. These observations show that even sparse lower-energy sites can have a strong impact on material performance, acting as charge recombination centres that may detrimentally affect photovoltaic performance but that may also prove useful for optoelectronic applications such as lasing by enhancing population inversion.

Simultaneous Realization of Phase/Size Manipulation, Upconversion Luminescence Enhancement, and Blood Vessel Imaging in Multifunctional Nanoprobes Through Transition Metal Mn2+ Doping

Abstract: A strategy is demonstrated for simultaneous phase/size manipulation, multicolor tuning, and remarkably enhanced upconversion luminescence (UCL), particularly in red emission bands in fixed formulae of general lanthanide-doped upconverting nanoparticles (UCNPs), namely NaLnF4:Yb/Er (Ln: Lu, Gd, Yb), simply through transition metal Mn2+-doping. The addition of different Mn2+ dopant contents in NaLnF4:Yb/Er system favors the crystal structure changing from hexagonal (β) phase to cubic (α) phase, and the crystal size of UCNPs can be effectively controlled. Moreover, the UCL can be tuned from green through yellow and to dominant red emissions under the excitation of 980 nm laser. Interestingly, a large enhancement in overall UCL spectra of Mn2+ doped UCNPs (∼59.1 times for NaLuF4 host, ∼39.3 times for NaYbF4 host compared to the UCNPs without Mn2+ doping) is observed, mainly due to remarkably enhanced luminescence in the red band. The obtained result greatly benefits in vitro and in vivo upconversion bioimaging with highly sensitive and deeper tissue penetration. To prove the application, a select sample of nanocrystal is used as an optical probe for in vitro cell and in vivo bioimaging to verify the merits of high contrast, deeper tissue penetration, and the absence of autofluorescence. Furthermore, the blood vessel of lung of a nude mouse with the injection of Mn2+-doped NaLuF4: Yb/Er UCNPs can be readily visualized using X-ray imaging. Therefore, the Mn2+ doping method provides a new strategy for phase/size control, multicolor tuning, and remarkable enhancement of UCL dominated by red emission, which will impact on the field of bioimaging based on UCNP nanoprobes.

The missing boundary in the phase diagram of PbZr1−xTixO3

Abstract: PbZr(1-x)Ti(x)O3 (PZT) is one of the most important and widely used piezoelectric materials. The study of its local and average structures is of fundamental importance in understanding the origin of its high-performance piezoelectricity. Pair distribution function analysis and Rietveld refinement have been carried out to study both the short- and long-range order in the Zr-rich rhombohedral region of the PZT phase diagram. The nature of the monoclinic phase across the Zr-rich and morphotropic phase boundary area of PZT is clarified. Evidence is found that long-range average rhombohedral and both long- and short-range monoclinic regions coexist at all compositions. In addition, a boundary between a monoclinic (M(A)) structure and another monoclinic (M(B)) structure has been found. The general advantage of a particular monoclinic distortion (M(A)) for high piezoactivity is discussed from a spatial structural model of susceptibility to stress and electric field, which is applicable across the wide field of perovskite materials science.

Cooperative motion of active Brownian spheres in three-dimensional dense suspensions

Abstract: The structural and dynamical properties of suspensions of self-propelled Brownian particles of spherical shape are investigated in three spatial dimensions. Our simulations reveal a phase separation into a dilute and a dense phase, above a certain density and strength of self-propulsion. The packing fraction of the dense phase approaches random close packing at high activity, yet the system remains fluid. Although no alignment mechanism exists in this model, we find long-lived cooperative motion of particles in the dense regime. This behavior is probably due to an interface-induced sorting process. Spatial displacement correlation functions are nearly scale free for systems with densities close to or above the glass transition density of passive systems.

Nanocrystallization of metallic glasses

Abstract: The paper summarizes briefly the current status of research in the field of nanocrystallization of metallic glasses especially highlighting the influence of glass composition and conditions of devitrification process on size, morphology and composition of crystallization products. Conventional crystallization creates a nanocrystalline structure only in glasses with particular compositions. Any metallic glass, decomposing in a primary crystallization process, can be converted into partially nanocrystalline material using non-conventional methods of heat treatment, e.g. high-temperature or low-temperature nanocrystallization. Temperature of devitrification process influences sizes and compositions of crystallization products for any volume fraction of crystalline phase. The change of crystallites sizes can change their morphologies. The change of a crystallite composition usually affects the lattice parameter but also can result in a change of crystallographic structure of the same phase or in formation of another phase. Composition of primary crystallites is dependent on temperature as well as on time of devitrification process. The lower the annealing temperature and the shorter the annealing time (smaller crystallites) the more the crystallites composition differs from the equilibrium state.

P2-NaxMn1/2Fe1/2O2 Phase Used as Positive Electrode in Na Batteries: Structural Changes Induced by the Electrochemical (De)intercalation Process

Abstract: The electrochemical properties of the P2-type NaxMn1/2Fe1/2O2 (x = 0.62) phase used as a positive electrode in Na batteries were tested in various voltage ranges at C/20. We show that, even if the highest capacity is obtained for the first cycles between 1.5 and 4.3 V, the best capacity after 50 cycles is obtained while cycling between 1.5 and 4.0 V (120 mAh g–1). The structural changes occurring in the material during the (de)intercalation were studied by operando in situ X-ray powder diffraction (XRPD) and ex situ synchrotron XRPD. We show that a phase with an orthorhombic P′2-type structure is formed for x ≈ 1, due to the cooperative Jahn–Teller effect of the Mn3+ ions. P2 structure type stacking is observed for 0.35 < x < 0.82, while above 4.0 V, a new phase appears. A full indexation of the XRPD pattern of this latter phase was not possible because of the broadening of the diffraction peaks. However, a much shorter interslab distance was found that may imply a gliding of the MO2 slab occurring at hig...

Direct measurement of the upper critical field in cuprate superconductors

Abstract: The point at which a magnetic field kills superconductivity in the cuprates has been difficult to measure. Grissonnanche et al. use thermal conductivity measurements to reliably determine this field and find that it drops suddenly below some critical doping, suggesting the onset of a new competing phase.

CO-dark gas and molecular filaments in Milky Way-type galaxies

Abstract: We use the moving mesh code arepo coupled to a time-dependent chemical network to investigate molecular gas in simulated spiral galaxies that is not traced by CO emission. We calculate H2 and CO column densities, and estimate the CO emission and CO–H2 conversion factor. We find that in conditions akin to those in the local interstellar medium, around 42 per cent of the total molecular mass should be in CO-dark regions, in reasonable agreement with observational estimates. This fraction is almost insensitive to the CO-integrated intensity threshold used to discriminate between CO-bright and CO-dark gas. The CO-dark molecular gas primarily resides in extremely long (>100 pc) filaments that are stretched between spiral arms by galactic shear. Only the centres of these filaments are bright in CO, suggesting that filamentary molecular clouds observed in the Milky Way may only be small parts of much larger structures. The CO-dark molecular gas mainly exists in a partially molecular phase which accounts for a significant fraction of the total disc mass budget. The dark gas fraction is higher in simulations with higher ambient UV fields or lower surface densities, implying that external galaxies with these conditions might have a greater proportion of dark gas

Enhanced Charge Transport in Amorphous Li2O2

Abstract: The properties of the Li2O2 discharge phase are expected to impact strongly the performance of Li–air batteries. Although both crystalline Li2O2 (c-Li2O2) and amorphous Li2O2 (a-Li2O2) have been reported to form in Li–air cells, little is known regarding possible differences in charge and mass transport within these phases. To reveal these differences, here we predict the properties of a-Li2O2 using first-principles “melt-and-quench” molecular dynamics and percolation theory. We find that the band gaps and equilibrium electrochemical potentials of c-Li2O2 and a-Li2O2 are similar; nevertheless, their transport properties are quite different. Importantly, the ionic conductivity of a-Li2O2 is predicted to be 2 × 10–7 S/cm, which is 12 orders of magnitude larger than that in the crystalline phase. This enhancement arises from increases in both the concentration and mobility of negative lithium vacancies. The electronic conductivity of a-Li2O2 is also enhanced, but to a much smaller extent (4 orders of magnitu...