First-principles study of crystal structure, elastic stiffness constants, piezoelectric constants, and spontaneous polarization of orthorhombic Pna21-M2O3 (M = Al, Ga, In, Sc, Y)

NASA Astrophysics Data System (ADS)

Shimada, Kazuhiro

2018-03-01

We perform first-principles calculations to investigate the crystal structure, elastic and piezoelectric properties, and spontaneous polarization of orthorhombic M2O3 (M = Al, Ga, In, Sc, Y) with Pna21 space group based on density functional theory. The lattice parameters, full elastic stiffness constants, piezoelectric stress and strain constants, and spontaneous polarization are successfully predicted. Comparison with available experimental and computational results indicates the validity of our computational results. Detailed analysis of the results clarifies the difference in the bonding character and the origin of the strong piezoelectric response and large spontaneous polarization.

Interdependence of different symmetry energy elements

NASA Astrophysics Data System (ADS)

Mondal, C.; Agrawal, B. K.; De, J. N.; Samaddar, S. K.; Centelles, M.; Viñas, X.

2017-08-01

Relations between the nuclear symmetry energy coefficient and its density derivatives are derived. The relations hold for a class of interactions with quadratic momentum dependence and a power-law density dependence. The structural connection between the different symmetry energy elements as obtained seems to be followed by almost all reasonable nuclear energy density functionals, both relativistic and nonrelativistic, suggesting a universality in the correlation structure. This, coupled with known values of some well-accepted constants related to nuclear matter, helps in constraining values of different density derivatives of the nuclear symmetry energy, shedding light on the isovector part of the nuclear interaction.

High performance of mixed halide perovskite solar cells: Role of halogen atom and plasmonic nanoparticles on the ideal current density of cell

NASA Astrophysics Data System (ADS)

Mohebpour, Mohammad Ali; Saffari, Mohaddeseh; Soleimani, Hamid Rahimpour; Tagani, Meysam Bagheri

2018-03-01

To be able to increase the efficiency of perovskite solar cells which is one of the most substantial challenges ahead in photovoltaic industry, the structural and optical properties of perovskite CH3NH3PbI3-xBrx for values x = 1-3 have been studied employing density functional theory (DFT). Using the optical constants extracted from DFT calculations, the amount of light reflectance and ideal current density of a simulated single-junction perovskite solar cell have been investigated. The results of DFT calculations indicate that adding halogen bromide to CH3NH3PbI3 compound causes the relocation of energy bands in band structure which its consequence is increasing the bandgap. In addition, the effect of increasing Br in this structure can be seen as a reduction in lattice constant, refractive index, extinction and absorption coefficient. As well, results of the simulation suggest a significant current density enhancement as much as 22% can be achieved by an optimized array of Platinum nanoparticles that is remarkable. This plan is able to be a prelude for accomplishment of solar cells with higher energy conversion efficiency.

Comparison of entrainment in constant volume and constant flux dense currents over sloping bottoms

NASA Astrophysics Data System (ADS)

Bhaganagar, K.; Nayamatullah, M.; Cenedese, C.

2014-12-01

Three dimensional high resolution large eddy simulations (LES) are employed to simulate lock-exchange and constant flux dense flows over inclined surface with the aim of investigating, visualizing and describing the turbulent structure and the evolution of bottom-propagating compositional density current at the channel bottom. The understanding of dynamics of density current is largely determined by the amount of interfacial mixing or entrainment between the ambient and dense fluids. No previous experimental or numerical studies have been done to estimate entrainment in classical lock-exchange system. The differences in entrainment between the lock-exchange and constant flux are explored. Comparing the results of flat bed with inclined surface results, flow exhibits significant differences near the leading edge or nose of the front of the density currents due to inclination of surface. Further, the instabilities are remarkably enhanced resulting Kelvin-Helmholtz and lobe-cleft type of instabilities arises much earlier in time. In this study, a brief analysis of entrainment on lock-exchange density current is presented using different bed slopes and a set of reduced gravity values (g'). We relate the entrainment value with different flow parameters such as Froude number (Fr) and Reynolds number (Re).

Real-time tree foliage density estimation with laser scanning sensor for variable-rate tree sprayer development

USDA-ARS?s Scientific Manuscript database

Trees, even in the same orchard or nursery, can have considerably different structures and foliage densities. Conventional chemical applications often spray the entire field at a constant rate without considering field variations, resulting in excessive chemical waste and spray drift. To address thi...

Analysis of the structural, electronic and optic properties of Ni doped MgSiP{sub 2} semiconductor chalcopyrite compound

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

Kocak, Belgin, E-mail: koakbelgin@gmail.com; Ciftci, Yasemin Oztekin, E-mail: yasemin@gazi.edu.tr

2016-03-25

The structural, electronic band structure and optic properties of the Ni doped MgSiP{sub 2} chalcopyrite compound have been performed by using first-principles method in the density functional theory (DFT) as implemented in Vienna Ab-initio Simulation Package (VASP). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke and Ernzerhof (PBE) is used for the exchange and correlation functional. The present lattice constant (a) follows generally the Vegard’s law. The electronic band structure, total and partial density of states (DOS and PDOS) are calculated. We present data for the frequency dependence of imaginary and real parts of dielectric functions ofmore » Ni doped MgSiP{sub 2}. For further investigation of the optical properties the reflectivity, refractive index, extinction coefficient and electron energy loss function are also predicted. Our obtained results indicate that the lattice constants, electronic band structure and optical properties of this compound are dependent on the substitution concentration of Ni.« less

An ab-initio investigation on SrLa intermetallic compound

NASA Astrophysics Data System (ADS)

Kumar, S. Ramesh; Jaiganesh, G.; Jayalakshmi, V.

2018-05-01

The electronic, elastic and thermodynamic property of CsCl-type SrLa are investigated through density functional theory. The energy-volume relation for this compound has been obtained. The band structure, density of states and charge density in (110) plane are also examined. The elastic constants (C11, C12 and C44) of SrLa is computed, then, using these elastic constants, the bulk moduli, shear moduli, Young's moduli and Poisson's ratio are also derived. The calculated results showed that CsCl-type SrLa is ductile at ambient conditions. The thermodynamic quantities such as free energy, entropy and heat capacity as a function of temperature are estimated and the results obtained are discussed.

Locally resonant sonic materials

PubMed

Liu; Zhang; Mao; Zhu; Yang; Chan; Sheng

2000-09-08

We have fabricated sonic crystals, based on the idea of localized resonant structures, that exhibit spectral gaps with a lattice constant two orders of magnitude smaller than the relevant wavelength. Disordered composites made from such localized resonant structures behave as a material with effective negative elastic constants and a total wave reflector within certain tunable sonic frequency ranges. A 2-centimeter slab of this composite material is shown to break the conventional mass-density law of sound transmission by one or more orders of magnitude at 400 hertz.

Electronic and thermal properties of germanene and stanene by first-principles calculations

NASA Astrophysics Data System (ADS)

Jomehpour Zaveh, S.; Roknabadi, M. R.; Morshedloo, T.; Modarresi, M.

2016-03-01

The electronic, vibrational and thermal properties of germanene and stanene have been investigated based on density functional theory (DFT) and density functional perturbation theory (DFPT). The electronic band structure, total and partial density of states and phonon dispersion spectrum and states are analyzed. The phonon spectrum is positive for all modes in the first Brillouin zone and there is a phonon energy band gap between acoustic and optical modes which is around 50 cm-1 for both structure. The constant-volume specific heats of two structures are calculated by using phonon spectrum and density of states. The spin-orbit coupling (SOC) opens a direct energy band gap at the Dirac point, softens phonon spectrum and decreases phonon group velocity of ZA mode.

Effect of strain on the electronic structure and optical properties of germanium

NASA Astrophysics Data System (ADS)

Wen, Shumin; Zhao, Chunwang; Li, Jijun; Hou, Qingyu

2018-05-01

The effects of biaxial strain parallel to the (001) plane on the electronic structures and optical properties of Ge are calculated using the first-principles plane-wave pseudopotential method based on density functional theory. The screened-exchange local-density approximation function was used to obtain more reliable band structures, while strain was changed from ‑4% to +4%. The results show that the bandgap of Ge decreases with the increase of strain. Ge becomes a direct-bandgap semiconductor when the tensile strain reaches to 2%, which is in good agreement with the experimental results. The density of electron states of strained Ge becomes more localized. The tensile strain can increase the static dielectric constant distinctly, whereas the compressive strain can decrease the static dielectric constant slightly. The strain makes the absorption band edge move toward low energy. Both the tensile strain and compressive strain can significantly increase the reflectivity in the range from 7 eV to 14 eV. The tensile strain can decrease the optical conductivity, but the compressive strain can increase the optical conductivity significantly.

Multiverse understanding of cosmological coincidences

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

Bousso, Raphael; Hall, Lawrence J.; Nomura, Yasunori

2009-09-15

There is a deep cosmological mystery: although dependent on very different underlying physics, the time scales of structure formation, of galaxy cooling (both radiatively and against the CMB), and of vacuum domination do not differ by many orders of magnitude, but are all comparable to the present age of the universe. By scanning four landscape parameters simultaneously, we show that this quadruple coincidence is resolved. We assume only that the statistical distribution of parameter values in the multiverse grows towards certain catastrophic boundaries we identify, across which there are drastic regime changes. We find order-of-magnitude predictions for the cosmological constant,more » the primordial density contrast, the temperature at matter-radiation equality, the typical galaxy mass, and the age of the universe, in terms of the fine structure constant and the electron, proton and Planck masses. Our approach permits a systematic evaluation of measure proposals; with the causal patch measure, we find no runaway of the primordial density contrast and the cosmological constant to large values.« less

Preparation, electronic structure, and chemical bonding of lead-free (1 - x)(K0.5Bi0.5)TiO3- xBaTiO3 solid solution

NASA Astrophysics Data System (ADS)

Sasikumar, S.; Saravanan, R.; Saravanakumar, S.; Robert, M. Charles

2018-01-01

Polycrystalline lead-free (1 - x)(K0.5Bi0.5)TiO3- xBaTiO3, ((1 - x)KBT- xBT) ( x = 0.00, 0.08, 0.12) ceramics were synthesized via solid-state reaction method. The powder X-ray diffraction (PXRD) and structural refinement results confirm that a single-phase tetragonal structure with space group P4mm. Charge density distribution inside the unit cell of (1 - x)KBT- xBT was investigated by the maximum entropy method. Charge density analysis reveals the reduction in ionic nature along K/Bi-O bond and enhancement of covalent nature along Ti-O bond with the addition of BaTiO3. The charge density distribution studies done using maximum entropy method for (1 - x)KBT- xBT have not been done so far. The surface morphology study was done using scanning electron microscopy (SEM). Energy dispersive X-rays spectra (EDS) were used to investigate the elemental compositions present in the system. The dielectric constant and loss tangent were studied as a function of frequency. The dielectric constant and loss were decreased with increase of frequency. Room temperature dielectric constant ( ɛ) and loss (tan δ) were measured for x = 0.00 about 511 and 0.51, respectively, at a frequency of 10 kHz.

Theoretical investigation of structural, mechanical and electronic properties of GaAs1-xNx alloys under ambient and high pressure

NASA Astrophysics Data System (ADS)

Li, Jian; Han, Xiuxun; Dong, Chen; Fan, Changzeng

2017-12-01

Using first-principles total energy calculations, we have studied the structural, mechanical and electronic properties of GaAs1-xNx ternary semiconductor alloys with the zinc-blende crystal structure over the whole nitrogen concentration range (with x from 0 to 1) within density functional theory (DFT) framework. To obtain the ideal band gap, we employ the semi-empirical approach called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U). The calculated results illustrate the varying lattice constants and band gap in GaAs1-xNx alloys as functions of the nitrogen concentration x. According to the pressure dependence of the lattice constants and volume, the higher N concentration alloy exhibits the better anti-compressibility. In addition, an increasing band gap is predicted under 20 GPa pressure for GaAs1-xNx alloys.

Natural convection heat transfer in water near its density maximum

NASA Astrophysics Data System (ADS)

Yen, Yin-Chao

1990-12-01

This monograph reviews and summarizes to date the experimental and analytical results on the effect of water density near its maximum convection, transient flow and temperature structure characteristics: (1) in a vertical enclosure; (2) in a vertical annulus; (3) between horizontal concentric cylinders; (4) in a square enclosure; (5) in a rectangular enclosure; (6) in a horizontal layer; (7) in a circular confined melt layer; and (8) in bulk water during melting. In a layer of water containing a maximum density temperature of 4 C, the onset of convection (the critical number) is found not to be a constant value as in the classical normal fluid but one that varies with the imposed thermal and hydrodynamic boundaries. In horizontal layers, a nearly constant temperature zone forms and continuously expands between the warm and cold boundaries. A minimum heat transfer exists in most of the geometries studied and, in most cases, can be expressed in terms of a density distribution parameter. The effect of this parameter on a cells formation, disappearance and transient structure is discussed, and the effect of split boundary flow on heat transfer is presented.

Strain-rate/temperature behavior of high density polyethylene in compression

NASA Technical Reports Server (NTRS)

Clements, L. L.; Sherby, O. D.

1978-01-01

The compressive strain rate/temperature behavior of highly linear, high density polyethylene was analyzed in terms of the predictive relations developed for metals and other crystalline materials. For strains of 5 percent and above, the relationship between applied strain rate, dotted epsilon, and resulting flow stress, sigma, was found to be: dotted epsilon exp times (Q sub f/RT) = k'(sigma/sigma sub c) to the nth power; the left-hand side is the activation-energy-compensated strain rate, where Q sub f is activation energy for flow, R is gas constant, and T is temperature; k is a constant, n is temperature-independent stress exponent, and sigma/sigma sub c is structure-compensated stress. A master curve resulted from a logarithmic plot of activation-energy-compensated strain rate versus structure-compensated stress.

Ferroelectric Polymers with Ultrahigh Energy Density, Low Loss, and Broad Operation Temperature for Navy Pulse Power Capacitors

DTIC Science & Technology

2014-02-01

by the electron hopping theory in the amorphous material. By further tailoring the molecular structures, meta-aromatic polyurea which possesses a...higher dipolar density than many polyureas reported in the literature has been synthesized. Preliminary experimental results show that an enhanced...dielectric constant and higher energy density can be achieved in the new meta-aromatic polyurea . Technical section; Technical Objective: The objective

Electronic and optical properties of Fe2SiO4 under pressure effect: ab initio study

NASA Astrophysics Data System (ADS)

Xiao, Lingping; Li, Xiaobin; Yang, Xue

2018-05-01

We report first-principles studies the structural, electronic, and optical properties of the Fe2SiO4 fayalite in orthorhombic structure, including pressure dependence of structural parameters, band structures, density of states, and optical constants up to 30 GPa. The calculated results indicate that the linear compressibility along b axis is significantly higher than a and c axes, which is in agreement with earlier work. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of Fe2SiO4 fayalite up to 30 GPa were presented. Moreover, the evolution of the dielectric function, absorption coefficient (α(ω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented.

Self-consistent average-atom scheme for electronic structure of hot and dense plasmas of mixture.

PubMed

Yuan, Jianmin

2002-10-01

An average-atom model is proposed to treat the electronic structures of hot and dense plasmas of mixture. It is assumed that the electron density consists of two parts. The first one is a uniform distribution with a constant value, which is equal to the electron density at the boundaries between the atoms. The second one is the total electron density minus the first constant distribution. The volume of each kind of atom is proportional to the sum of the charges of the second electron part and of the nucleus within each atomic sphere. By this way, one can make sure that electrical neutrality is satisfied within each atomic sphere. Because the integration of the electron charge within each atom needs the size of that atom in advance, the calculation is carried out in a usual self-consistent way. The occupation numbers of electron on the orbitals of each kind of atom are determined by the Fermi-Dirac distribution with the same chemical potential for all kinds of atoms. The wave functions and the orbital energies are calculated with the Dirac-Slater equations. As examples, the electronic structures of the mixture of Au and Cd, water (H2O), and CO2 at a few temperatures and densities are presented.

Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations

NASA Astrophysics Data System (ADS)

Benlamari, S.; Bendjeddou, H.; Boulechfar, R.; Amara Korba, S.; Meradji, H.; Ahmed, R.; Ghemid, S.; Khenata, R.; Omran, S. Bin

2018-03-01

A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH3 is presented. This study is carried out via first-principles full potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) method designed within the density functional theory (DFT). To treat the exchange–correlation energy/potential for the total energy calculations, the local density approximation (LDA) of Perdew–Wang (PW) and the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) are used. The three independent elastic constants (C 11, C 12, and C 44) are calculated from the direct computation of the stresses generated by small strains. Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH3 is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant (a 0), bulk modulus (B 0), and its pressure derivative ({B}0^{\\prime }) are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride.

Phases of a fermionic model with chiral condensates and Cooper pairs in 1+1 dimensions

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

Mihaila, Bogdan; Blagoev, Krastan B.; MIND Institute, Albuquerque, New Mexico 87131

2006-01-01

We study the phase structure of a 4-fermi model with three bare coupling constants, which potentially has three types of bound states. This model is a generalization of the model discussed previously by [A. Chodos, F. Cooper, W. Mao, H. Minakata, and A. Singh, Phys. Rev. D 61, 045011 (2000).], which contained both chiral condensates and Cooper pairs. For this generalization we find that there are two independent renormalized coupling constants which determine the phase structure at finite density and temperature. We find that the vacuum can be in one of three distinct phases depending on the value of thesemore » two renormalized coupling constants.« less

Spiral Arm Morphology of Nearby Galaxies

NASA Astrophysics Data System (ADS)

Ann, Hong Bae; Lee, Hyun-Rok

2013-06-01

We analyze the spiral structure of 1725 nearby spiral galaxies with redshift less than 0.02. We use the color images provided by the Sloan Digital Sky Survey. We determine the arm classes (grand design, multiple-arm, flocculent) and the broad Hubble types (early, intermediate, late) as well as the bar types (SA, SAB, SB) by visual inspection. We find that flocculent galaxies are mostly of late Hubble type while multiple-arm galaxies are likely to be of early Hubble type. The fractional distribution of grand design galaxies is nearly constant along the Hubble type. The dependence of arm class on bar type is not as strong as that of the Hubble type. However, there is about a three times larger fraction of grand design spirals in SB galaxies than in SA galaxies, with nearly constant fractions of multiple-arm galaxies. However, if we consider the Hubble type and bar type together, grand design spirals are more frequent in early types than in late types for SA and SAB galaxies, while they are almost constant along the Hubble type for SB galaxies. There are clear correlations between spiral structures and the local background density: strongly barred, early-type, grand design spirals favor high-density regions, while non-barred, late-type, flocculent galaxies are likely to be found in low-density regions.

Ab-initio study of electronic structure and elastic properties of ZrC

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

Mund, H. S., E-mail: hmoond@gmail.com; Ahuja, B. L.

2016-05-23

The electronic and elastic properties of ZrC have been investigated using the linear combination of atomic orbitals method within the framework of density functional theory. Different exchange-correlation functionals are taken into account within generalized gradient approximation. We have computed energy bands, density of states, elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, lattice parameters and pressure derivative of the bulk modulus by calculating ground state energy of the rock salt structure type ZrC.

The Pressure Dependence of Structural, Electronic, Mechanical, Vibrational, and Thermodynamic Properties of Palladium-Based Heusler Alloys

NASA Astrophysics Data System (ADS)

Çoban, Cansu

2017-08-01

The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd2TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd2TiX (X=Ga, In).

Structural, electronic and thermal properties of super hard ternary boride, WAlB

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-04-01

A first principle study of the structural, electronic and thermal properties of Tungsten Aluminum Boride (WAlB) using full-potential linearized augmented plane wave (FP-LAPW) in the frame work of density function theory (DFT) have been calculated. The calculated equilibrium structural parameters are in excellent agreement with available experimental results. The calculated electronic band structure reveals that WAlB is metallic in nature. The quasi-harmonic Debye model is applied to study of the temperature and pressure effect on volume, Debye temperature, thermal expansion coefficient and specific heat at constant volume and constant pressure. To the best of our knowledge theoretical investigation of these properties of WAlB is reported for the first time.

First-principles study of structural and electronic properties of Be0.25Zn0.75S mixed compound

NASA Astrophysics Data System (ADS)

Paliwal, U.; Joshi, K. B.

2018-05-01

In this work the first-principles study of structural and electronic properties of Be0.25Zn0.75S mixed compound is presented. The calculations are performed applying the QUANTUM ESPRESSO code utilizing the Perdew, Becke, Ernzerhof generalized gradient approximation in the framework of density functional theory. Adopting standard optimization strategy, the ground state equilibrium lattice constant and bulk modulus are calculated. After settling the structure the electronic band structure, bandgap and static dielectric constant are evaluated. In absence of any experimental work on this system our findings are compared with the available theoretical calculations which are found to follow well anticipated general trends.

Electronic and thermodynamic properties of layered Hf2Sfrom first-principles calculations

NASA Astrophysics Data System (ADS)

Nandadasa, Chandani; Yoon, Mina; Kim, Seong-Gon; Erwin, Steve; Kim, Sungho; Kim, Sung Wng; Lee, Kimoon

Theoretically we explored two stable phases of inorganic fullerene-like structure of the layered dihafnium sulfide (Hf2 S) . We investigated structural and electronic properties of the two phases of Hf2 S by using first-principles calculations. Our calculation identifies experimentally observed anti-NbS2 structure of Hf2 S . Our electronic calculation results indicate that the density of states of anti- NbS2 structure of Hf2 S at fermi level is less than that of the other phase of Hf2 S . To study the relative stability of different phases at finite temperature Helmholtz free energies of two phases are obtained using density functional theory and density functional perturbation theory. The free energy of the anti-NbS2 structure of Hf2 S always lies below the free energy of the other phase by confirming the most stable structure of Hf2 S . The phonon dispersion, phonon density of states including partial density of states and total density of states are obtained within density functional perturbation theory. Our calculated zero-pressure phonon dispersion curves confirm that the thermodynamic stability of Hf2 S structures. For further investigation of thermodynamic properties, the temperature dependency of thermal expansion, heat capacities at constant pressure and volume are evaluated within the quasiharmonic approximations (QHA).

FTIR of binary lead borate glass: Structural investigation

NASA Astrophysics Data System (ADS)

Othman, H. A.; Elkholy, H. S.; Hager, I. Z.

2016-02-01

The glass samples were prepared according to the following formula: (100-x) B2O3 - x PbO, where x = 20-80 mol% by melt quenching method. The density of the prepared samples was measured and molar volume was calculated. IR spectra were measured for the prepared samples to investigate the glass structure. The IR spectra were deconvoluted using curves of Gaussian shape at approximately the same frequencies. The deconvoluted data were used to study the effect of PbO content on all the structural borate groups. Some structural parameters such as density, packing density, bond length and bond force constant were theoretically calculated and were compared to the obtained experimental results. Deviation between the experimental and theoretically calculated parameters reflects the dual role of PbO content on the network of borate glass.

Ultra-high-resolution X-ray structure of proteins.

PubMed

Lecomte, C; Guillot, B; Muzet, N; Pichon-Pesme, V; Jelsch, C

2004-04-01

The constant advances in synchrotron radiation sources and crystallogenesis methods and the impulse of structural genomics projects have brought biocrystallography to a context favorable to subatomic resolution protein and nucleic acid structures. Thus, as soon as such precision can be frequently obtained, the amount of information available in the precise electron density should also be easily and naturally exploited, similarly to the field of small molecule charge density studies. Indeed, the use of a nonspherical model for the atomic electron density in the refinement of subatomic resolution protein structures allows the experimental description of their electrostatic properties. Some methods we have developed and implemented in our multipolar refinement program MoPro for this purpose are presented. Examples of successful applications to several subatomic resolution protein structures, including the 0.66 angstrom resolution human aldose reductase, are described.

First-principles study of anhydrite, polyhalite and carnallite

NASA Astrophysics Data System (ADS)

Weck, Philippe F.; Kim, Eunja; Jové-Colón, Carlos F.; Sassani, David C.

2014-02-01

We report density functional calculations of the structures and properties of anhydrite (CaSO4), polyhalite (K2SO4·MgSO4·2CaSO4·2H2O) and carnallite (KCl·MgCl2·6H2O). Densities of states are systematically investigated and phonon analysis using density functional perturbation theory is performed at constant equilibrium volume for anhydrite and polyhalite in order to derive their isochoric thermal properties. Thermal properties at constant atmospheric pressure are also calculated using the quasi-harmonic approximation. The computed molar entropy and isobaric heat capacity for anhydrite reproduce experimental data up to 800 K to within 3% and 10%, respectively, while further experimental work is needed to assess our theoretical predictions for polyhalite.

Periodic density functional theory study of spin crossover in the cesium iron hexacyanochromate prussian blue analog

NASA Astrophysics Data System (ADS)

Wojdeł, Jacek C.; Moreira, Ibério de P. R.; Illas, Francesc

2009-01-01

This paper presents a detailed theoretical analysis of the electronic structure of the CsFe[Cr(CN)6] prussian blue analog with emphasis on the structural origin of the experimentally observed spin crossover transition in this material. Periodic density functional calculations using generalized gradient approximation (GGA)+U and nonlocal hybrid exchange-correlation potentials show that, for the experimental low temperature crystal structure, the t2g6eg0 low spin configuration of FeII is the most stable and CrIII (S =3/2, t2g3eg0) remains the same in all cases. This is also found to be the case for the low spin GGA+U fully relaxed structure with the optimized unit cell. A completely different situation emerges when calculations are carried out using the experimental high temperature structure. Here, GGA+U and hybrid density functional theory calculations consistently predict that the t2g4eg2 FeII high spin configuration is the ground state. However, the two spin configurations appear to be nearly degenerate when calculations are carried out for the geometries arising from a GGA+U full relaxation of the atomic structure carried out at experimental high temperature lattice constant. A detailed analysis of the energy difference between the two spin configurations as a function of the lattice constant strongly suggests that the observed spin crossover transition has a structural origin with non-negligible entropic contributions of the high spin state.

Structural and electronic properties of GaAs and GaP semiconductors

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

Rani, Anita; Kumar, Ranjan

2015-05-15

The Structural and Electronic properties of Zinc Blende phase of GaAs and GaP compounds are studied using self consistent SIESTA-code, pseudopotentials and Density Functional Theory (DFT) in Local Density Approximation (LDA). The Lattice Constant, Equillibrium Volume, Cohesive Energy per pair, Compressibility and Band Gap are calculated. The band gaps calcultated with DFT using LDA is smaller than the experimental values. The P-V data fitted to third order Birch Murnaghan equation of state provide the Bulk Modulus and its pressure derivatives. Our Structural and Electronic properties estimations are in agreement with available experimental and theoretical data.

Structural and elastic properties of AIBIIIC 2 VI semiconductors

NASA Astrophysics Data System (ADS)

Kumar, V.; Singh, Bhanu P.

2018-01-01

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

Structural and electronic properties of high pressure phases of lead chalcogenides

NASA Astrophysics Data System (ADS)

Petersen, John; Scolfaro, Luisa; Myers, Thomas

2012-10-01

Lead chalcogenides, most notably PbTe and PbSe, have become an active area of research due to their thermoelectric properties. The high figure of merit (ZT) of these materials has brought much attention to them, due to their ability to convert waste heat into electricity. Variation in synthesis conditions gives rise to a need for analysis of structural and thermoelectric properties of these materials at different pressures. In addition to the NaCl structure at ambient conditions, lead chalcogenides have a dynamic orthorhombic (Pnma) intermediate phase and a higher pressure yet stable CsCl phase. By altering the lattice constant, we simulate the application of external pressure; this has notable effects on ground state total energy, band gap, and structural phase. Using the General Gradient Approximation (GGA) in Density Functional Theory (DFT), we calculate the phase transition pressures by finding the differences in enthalpy from total energy calculations. For each phase, elastic constants, bulk modulus, shear modulus, Young's modulus, and hardness are calculated, using two different approaches. In addition to structural properties, we analyze the band structure and density of states at varying pressures, paying special note to thermoelectric implications.

Study of iridium silicide monolayers using density functional theory

NASA Astrophysics Data System (ADS)

Popis, Minh D.; Popis, Sylvester V.; Oncel, Nuri; Hoffmann, Mark R.; ćakır, Deniz

2018-02-01

In this study, we investigated physical and electronic properties of possible two-dimensional structures formed by Si (silicon) and Ir (iridium). To this end, different plausible structures were modeled by using density functional theory and the cohesive energies calculated for the geometry of optimized structures, with the lowest equilibrium lattice constants. Among several candidate structures, we identified three mechanically (via elastic constants and Young's modulus), dynamically (via phonon calculations), and thermodynamically stable iridium silicide monolayer structures. The lowest energy structure has a chemical formula of Ir2Si4 (called r-IrSi2), with a rectangular lattice (Pmmn space group). Its cohesive energy was calculated to be -0.248 eV (per IrSi2 unit) with respect to bulk Ir and bulk Si. The band structure indicates that the Ir2Si4 monolayer exhibits metallic properties. Other stable structures have hexagonal (P-3m1) and tetragonal (P4/nmm) cell structures with 0.12 and 0.20 eV/f.u. higher cohesive energies, respectively. Our calculations showed that Ir-Si monolayers are reactive. Although O2 molecules exothermically dissociate on the surface of the free-standing iridium silicide monolayers with large binding energies, H2O molecules bind to the monolayers with a rather weak interaction.

Rationally designed polyimides for high-energy density capacitor applications.

PubMed

Ma, Rui; Baldwin, Aaron F; Wang, Chenchen; Offenbach, Ido; Cakmak, Mukerrem; Ramprasad, Rampi; Sotzing, Gregory A

2014-07-09

Development of new dielectric materials is of great importance for a wide range of applications for modern electronics and electrical power systems. The state-of-the-art polymer dielectric is a biaxially oriented polypropylene (BOPP) film having a maximal energy density of 5 J/cm(3) and a high breakdown field of 700 MV/m, but with a limited dielectric constant (∼2.2) and a reduced breakdown strength above 85 °C. Great effort has been put into exploring other materials to fulfill the demand of continuous miniaturization and improved functionality. In this work, a series of polyimides were investigated as potential polymer materials for this application. Polyimide with high dielectric constants of up to 7.8 that exhibits low dissipation factors (<1%) and high energy density around 15 J/cm(3), which is 3 times that of BOPP, was prepared. Our syntheses were guided by high-throughput density functional theory calculations for rational design in terms of a high dielectric constant and band gap. Correlations of experimental and theoretical results through judicious variations of polyimide structures allowed for a clear demonstration of the relationship between chemical functionalities and dielectric properties.

Study of charged stellar structures in f(R, T) gravity

NASA Astrophysics Data System (ADS)

Sharif, M.; Siddiqa, Aisha

2017-12-01

This paper explores charged stellar structures whose pressure and density are related through polytropic equation of state ( p=ωρ^{σ}; ω is polytropic constant, p is pressure, ρ denotes density and σ is polytropic exponent) in the scenario of f(R,T) gravity (where R is the Ricci scalar and T is the trace of energy-momentum tensor). The Einstein-Maxwell field equations are solved together with the hydrostatic equilibrium equation for f(R,T)=R+2λ T where λ is the coupling constant, also called model parameter. We discuss different features of such configurations (like pressure, mass and charge) using graphical behavior for two values of σ. It is found that the effects of model parameter λ on different quantities remain the same for both cases. The energy conditions are satisfied and stellar configurations are stable in each case.

Half-metallic ferromagnetism in {Ti}2 {IrZ} (Z = B, Al, Ga, and In) Heusler alloys: A density functional study

NASA Astrophysics Data System (ADS)

Sadeghi, K. H.; Ahmadian, F.

2018-02-01

The first-principle density functional theory (DFT) calculations were employed to investigate the electronic structures, magnetic properties and half-metallicity of {Ti}2 {IrZ} (Z = B, Al, Ga, and In) Heusler alloys with {AlCu}2 {Mn}- and {CuHg}2 {Ti}-type structures within local density approximation and generalised gradient approximation for the exchange correlation potential. It was found that {CuHg}2 {Ti}-type structure in ferromagnetic state was energetically more favourable than {AlCu}2 {Mn}-type structure in all compounds except {Ti}2 {IrB} which was stable in {AlCu}2 {Mn}-type structure in non-magnetic state. {Ti}2 {IrZ} (Z = B, Al, Ga, and In) alloys in {CuHg}2 {Ti}-type structure were half-metallic ferromagnets at their equilibrium lattice constants. Half-metallic band gaps were respectively equal to 0.87, 0.79, 0.75, and 0.73 eV for {Ti}2 {IrB}, {Ti}2 {IrAl}, {Ti}2 {IrGa}, and {Ti}2 {IrIn}. The origin of half-metallicity was discussed for {Ti}2 {IrGa} using the energy band structure. The total magnetic moments of {Ti}2 {IrZ} (Z = B, Al, Ga, and In) compounds in {CuHg}2 {Ti}-type structure were obtained as 2μ B per formula unit, which were in agreement with Slater-Pauling rule (M_{tot} =Z_{tot}-18). All the four compounds were half-metals in a wide range of lattice constants indicating that they may be suitable and promising materials for future spintronic applications.

Fundamental quantum noise mapping with tunnelling microscopes tested at surface structures of subatomic lateral size.

PubMed

Herz, Markus; Bouvron, Samuel; Ćavar, Elizabeta; Fonin, Mikhail; Belzig, Wolfgang; Scheer, Elke

2013-10-21

We present a measurement scheme that enables quantitative detection of the shot noise in a scanning tunnelling microscope while scanning the sample. As test objects we study defect structures produced on an iridium single crystal at low temperatures. The defect structures appear in the constant current images as protrusions with curvature radii well below the atomic diameter. The measured power spectral density of the noise is very near to the quantum limit with Fano factor F = 1. While the constant current images show detailed structures expected for tunnelling involving d-atomic orbitals of Ir, we find the current noise to be without pronounced spatial variation as expected for shot noise arising from statistically independent events.

Influence of ambient moisture on the compaction behavior of microcrystalline cellulose powder undergoing uni-axial compression and roller-compaction: a comparative study using near-infrared spectroscopy.

PubMed

Gupta, Abhay; Peck, Garnet E; Miller, Ronald W; Morris, Kenneth R

2005-10-01

This study evaluates the effect of variation in the ambient moisture on the compaction behavior of microcrystalline cellulose (MCC) powder. The study was conducted by comparing the physico-mechanical properties of, and the near infrared (NIR) spectra collected on, compacts prepared by roller compaction with those collected on simulated ribbons, that is, compacts prepared under uni-axial compression. Relative density, moisture content, tensile strength (TS), and Young modulus were used as key sample attributes for comparison. Samples prepared at constant roller compactor settings and feed mass showed constant density and a decrease in TS with increasing moisture content. Compacts prepared under uni-axial compression at constant pressure and compact mass showed the opposite effect, that is, density increased while TS remained almost constant with increasing moisture content. This suggests difference in the influence of moisture on the material under roller compaction, in which the roll gap (i.e., thickness and therefore density) remains almost constant, vs. under uni-axial compression, in which the thickness is free to change in response to the applied pressure. Key sample attributes were also related to the NIR spectra using multivariate data analysis by the partial least squares projection to latent structures (PLS). Good agreement was observed between the measured and the NIR-PLS predicted values for all key attributes for both, the roller compacted samples as well as the simulated ribbons. Copyright (c) 2005 Wiley-Liss, Inc. and the American Pharmacists Association

Electronic, thermoelectric and transport properties of cesium cadmium trifluoride: A DFT study

NASA Astrophysics Data System (ADS)

Abraham, Jisha Annie; Pagare, G.; Sanyal, Sankar P.

2018-04-01

The full potential linearized augmented plane wave method based on density functional theory is employed to investigate the electronic structure of CsCdF3. The electronic properties of this compound have been studied from the band structure plot and density of states. The presence of indirect energy gap reveals its insulating nature. Using constant relaxation time, the electrical conductivity, electronic thermal conductivity, Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory. We have also studied the temperature dependence of thermoelectric properties of this compound.

Charge Trapping in Interface Doped MNOS Structures.

DTIC Science & Technology

1981-07-01

Current density 55 0 JN Current density in nitride at gate 55 k Boltzmann’s constant: 1.38 x 10-23 joule /0K 85 m Effective mass of carrier 89 xi MIS...Trap Barrier Lowering by Applied Field: Poole-Frenkel Effect 90 vi Figure 3- 2: Thermally Stimulated Current System 92 Figure 3- 3: TSC Curves from a...Tungsten Atomic Concentration vs Effective Thickness 175 ix List of Tables Table 1-1: Trap Energy Levels and Spatial Densities 31 Table 2-1: Device

DFT-BASED AB INITIO STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF CESIUM BASED FLUORO-PEROVSKITE CsMF3 (M = Ca AND Sr)

NASA Astrophysics Data System (ADS)

Harmel, M.; Khachai, H.; Ameri, M.; Khenata, R.; Baki, N.; Haddou, A.; Abbar, B.; UǦUR, Ş.; Omran, S. Bin; Soyalp, F.

2012-12-01

Density functional theory (DFT) is performed to study the structural, electronic and optical properties of cubic fluoroperovskite AMF3 (A = Cs; M = Ca and Sr) compounds. The calculations are based on the total-energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential is treated by local density approximation (LDA) and generalized gradient approximation (GGA). The structural properties, including lattice constants, bulk modulus and their pressure derivatives are in very good agreement with the available experimental and theoretical data. The calculations of the electronic band structure, density of states and charge density reveal that compounds are both ionic insulators. The optical properties (namely: the real and the imaginary parts of the dielectric function ɛ(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 40.0 eV.

Structure of Weakly Charged Polyelectrolyte Brushes: Monomer Density Profiles

NASA Astrophysics Data System (ADS)

Borisov, O. V.; Zhulina, E. B.

1997-03-01

The internal structure (the monomer density profiles) of weakly charged polyelectrolyte brushes of different morphologies has been analyzed on the basis of the self-consistent-field approach. In contrast to previous studies based on the local electroneutrality approximation valid for sufficiently strongly charged or densely grafted (“osmotic") brushes we consider the opposite limit of sparse brushes which are unable to retain the counterions inside the brush. We have shown that an exact analytical solution of the SCF-equations is available in the case of a planar brush. In contrast to Gaussian monomer density profile known for “osmotic" polyelectrolyte brushes we have found that weakly charged brushes are characterized by constant monomer density. At the same time free ends of grafted polyions are distributed throughout the brush. Thus, the structural cross-over between polyelectrolyte “mushrooms" and dense brush regimes is established.

Effect of the cosmological constant on the deflection angle by a rotating cosmic string

NASA Astrophysics Data System (ADS)

Jusufi, Kimet; Övgün, Ali

2018-03-01

We report the effect of the cosmological constant and the internal energy density of a cosmic string on the deflection angle of light in the spacetime of a rotating cosmic string with internal structure. We first revisit the deflection angle by a rotating cosmic string and then provide a generalization using the geodesic equations and the Gauss-Bonnet theorem. We show there is an agreement between the two methods when employing higher-order terms of the linear mass density of the cosmic string. By modifying the integration domain for the global conical topology, we resolve the inconsistency between these two methods previously reported in the literature. We show that the deflection angle is not affected by the rotation of the cosmic string; however, the cosmological constant Λ strongly affects the deflection angle, which generalizes the well-known result.

Simulation of electric double-layer capacitors: evaluation of constant potential method

NASA Astrophysics Data System (ADS)

Wang, Zhenxing; Laird, Brian; Yang, Yang; Olmsted, David; Asta, Mark

2014-03-01

Atomistic simulations can play an important role in understanding electric double-layer capacitors (EDLCs) at a molecular level. In such simulations, typically the electrode surface is modeled using fixed surface charges, which ignores the charge fluctuation induced by local fluctuations in the electrolyte solution. In this work we evaluate an explicit treatment of charges, namely constant potential method (CPM)[1], in which the electrode charges are dynamically updated to maintain constant electrode potential. We employ a model system with a graphite electrode and a LiClO4/acetonitrile electrolyte, examined as a function of electrode potential differences. Using various molecular and macroscopic properties as metrics, we compare CPM simulations on this system to results using fixed surface charges. Specifically, results for predicted capacity, electric potential gradient and solvent density profile are identical between the two methods; However, ion density profiles and solvation structure yield significantly different results.

First principles predictions of electronic and elastic properties of BaPb2As2 in the ThCr2Si2-type structure

NASA Astrophysics Data System (ADS)

Bourourou, Y.; Amari, S.; Yahiaoui, I. E.; Bouhafs, B.

2018-01-01

A first-principles approach is used to predicts the electronic and elastic properties of BaPb2As2 superconductor compound, using full-potential linearized augmented plane wave plus local orbitals (FP-L/APW+lo) scheme within the local density approximation LDA. The calculated equilibrium structural parameter a agree well with the experiment while the c/a ratio is far away from the experimental result. The band structure, density of states, together with the charge density and chemical bonding are discussed. The calculated elastic constants for our compound indicate that it is mechanically stable at ambient pressure. Polycrystalline elastic moduli (Young's, Bulk, shear Modulus and the Poisson's ratio) were calculated according to the Voigte-Reusse-Hill (VRH) average.

Construction of Lines of Constant Density and Constant Refractive Index for Ternary Liquid Mixtures.

ERIC Educational Resources Information Center

Tasic, Aleksandar Z.; Djordjevic, Bojan D.

1983-01-01

Demonstrates construction of density constant and refractive index constant lines in triangular coordinate system on basis of systematic experimental determinations of density and refractive index for both homogeneous (single-phase) ternary liquid mixtures (of known composition) and the corresponding binary compositions. Background information,…

Charge density wave order in 1D mirror twin boundaries of single-layer MoSe 2

DOE PAGES

Barja, Sara; Wickenburg, Sebastian; Liu, Zhen-Fei; ...

2016-04-18

Here, We provide direct evidence for the existence of isolated, one-dimensional charge density waves at mirror twin boundaries (MTBs) of single-layer semiconducting MoSe 2. Such MTBs have been previously observed by transmission electron microscopy and have been predicted to be metallic in MoSe 2 and MoS 2. Our low-temperature scanning tunnelling microscopy/spectroscopy measurements revealed a substantial bandgap of 100 meV opening at the Fermi energy in the otherwise metallic one-dimensional structures. We found a periodic modulation in the density of states along the MTB, with a wavelength of approximately three lattice constants. In addition to mapping the energy-dependent densitymore » of states, we determined the atomic structure and bonding of the MTB through simultaneous high-resolution non-contact atomic force microscopy. Density functional theory calculations based on the observed structure reproduced both the gap opening and the spatially resolved density of states.« less

Effects of radial distribution of entropy diffusivity on critical modes of anelastic thermal convection in rotating spherical shells

NASA Astrophysics Data System (ADS)

Sasaki, Youhei; Takehiro, Shin-ichi; Ishiwatari, Masaki; Yamada, Michio

2018-03-01

Linear stability analysis of anelastic thermal convection in a rotating spherical shell with entropy diffusivities varying in the radial direction is performed. The structures of critical convection are obtained in the cases of four different radial distributions of entropy diffusivity; (1) κ is constant, (2) κT0 is constant, (3) κρ0 is constant, and (4) κρ0T0 is constant, where κ is the entropy diffusivity, T0 is the temperature of basic state, and ρ0 is the density of basic state, respectively. The ratio of inner and outer radii, the Prandtl number, the polytropic index, and the density ratio are 0.35, 1, 2, and 5, respectively. The value of the Ekman number is 10-3 or 10-5 . In the case of (1), where the setup is same as that of the anelastic dynamo benchmark (Jones et al., 2011), the structure of critical convection is concentrated near the outer boundary of the spherical shell around the equator. However, in the cases of (2), (3) and (4), the convection columns attach the inner boundary of the spherical shell. A rapidly rotating annulus model for anelastic systems is developed by assuming that convection structure is uniform in the axial direction taking into account the strong effect of Coriolis force. The annulus model well explains the characteristics of critical convection obtained numerically, such as critical azimuthal wavenumber, frequency, Rayleigh number, and the cylindrically radial location of convection columns. The radial distribution of entropy diffusivity, or more generally, diffusion properties in the entropy equation, is important for convection structure, because it determines the distribution of radial basic entropy gradient which is crucial for location of convection columns.

Densities of L-Glutamic Acid HCl Drug in Aqueous NaCl and KCl Solutions at Different Temperatures

NASA Astrophysics Data System (ADS)

Ryshetti, Suresh; Raghuram, Noothi; Rani, Emmadi Jayanthi; Tangeda, Savitha Jyostna

2016-04-01

Densities (ρ ) of (0.01 to 0.07) {mol}{\\cdot } {kg}^{-1} L-Glutamic acid HCl (L-HCl) drug in water, and in aqueous NaCl and KCl (0.5 and 1.0) {mol}{\\cdot } {kg}^{-1} solutions have been reported as a function of temperature at T = (298.15, 303.15, 308.15, and 313.15) K and atmospheric pressure. The accurate density (ρ ) values are used to estimate the various parameters such as the apparent molar volume (V_{2,{\\upphi }}), the partial molar volume (V2^{∞}), the isobaric thermal expansion coefficient (α 2), the partial molar expansion (E2^{∞}), and Hepler's constant (partial 2V2^{∞}/partial T2)P. The Cosphere overlap model is used to understand the solute-solvent interactions in a ternary mixture (L-HCl drug + NaCl or KCl + water). Hepler's constant (partial 2V2^{∞}/partial T2)_P is utilized to interpret the structure-making or -breaking ability of L-HCl drug in aqueous NaCl and KCl solutions, and the results are inferred that L-HCl drug acts as a structure maker, i.e., kosmotrope in aqueous NaCl solutions and performs as a structure breaker, i.e., chaotrope in aqueous KCl solutions.

An ab-initio study of mechanical, dynamical and electronic properties of MgEu intermetallic

NASA Astrophysics Data System (ADS)

Kumar, S. Ramesh; Jaiganesh, G.; Jayalakshmi, V.

2018-04-01

The theoretical investigation on the mechanical, dynamical and electronic properties of MgEu in CsCl-type structure has been carried out through the ab-initio calculations within the framework of the density functional theory and the density functional perturbation theory. For the purpose, Vienna Ab initio Simulation Package and Phonopy packages were used. Our calculated ground-state properties of MgEu are in good agreement with other available results. Our computed elastic constants and phonon spectrum results suggest that MgEu is mechanically and dynamically stable up to 5 GPa. The thermodynamic quantities as a function of temperatures are also reported and discussed. The band structure, density of states and charge density also calculated to understand the electronic properties of MgEu.

Molecular simulation of disjoining-pressure isotherms for free liquid , Lennard-Jones thin films

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

Bhatt, Divesh; Newman, John; Radke, C.J.

2001-10-01

We present canonical-ensemble molecular-dynamics simulations of disjoining-pressure isotherms in Lennard-Jones free liquid films. Thermodynamics demands that the disjoining pressure is determined uniquely as a function of the chemical potential purely from the phase diagram of the fluid. Our results from molecular dynamics validate this argument. The inverse-sixth-power distance term in the Lennard-Jones intermolecular potential represents van der Waals dispersion forces. Hence, we compare our results with classical Hamaker theory that is based on dispersion forces but assumes a slab geometry for the density profile and completely neglects fluid structure and entropy. We find that the Hamaker constant obtained from ourmore » simulations is about an order of magnitude larger than that from classical theory. To investigate the origin of this discrepancy, we calculate the disjoining-pressure isotherm using a density-functional theory relaxing the inherent assumptions in the Hamaker theory and imparting to the fluid an approximate structure. For disjoining pressure as a function of chemical potential, the results of density-functional theory and molecular dynamics are very close. Even for disjoining-pressure isotherms, and the subsequently calculated Hamaker constant, results of the density-functional theory are closer to the molecular-dynamics simulations by about a factor of 4 compared to Hamaker theory. [References: 44]« less

Enhancement of piezoelectric constants induced by cation-substitution and two-dimensional strain effects on ZnO predicted by density functional perturbation theory

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

Nakamura, Kaoru, E-mail: n-kaoru@criepi.denken.or.jp; Higuchi, Sadao; Ohnuma, Toshiharu

2016-03-21

Using density functional perturbation theory, we investigated the effect of various substitutional dopant elements and in-plane strain on the piezoelectric properties of ZnO. The piezoelectric stress constant e{sub 33} of doped ZnO was found to depend on the formal charge of the substitutional dopant. By decomposing the piezoelectric stress constant e{sub 33} into the individual atomic contributions, the change in the piezoelectric properties was found to originate from a change in the coupling between the atomic displacement and the strain. Furthermore, we found that in-plane tensile strain along the a axis, which is specific to the thin film, can enhancemore » the piezoelectric constant of ZnO. A phase transition from wurtzite to h-BN-type structure was found to occur with increasing in-plane tensile. The piezoelectric strain constant d{sub 33} was predicted to reach ∼200 pC/N for 2.78 at. % V-substituted ZnO at 5.5% in-plane strain, just before the phase transition. These theoretical results suggest that the piezoelectric constant of ZnO can be enhanced by controlling the in-plane strain via selection of the substrate material and dopant element.« less

Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

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

Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.

2014-09-14

We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus,more » 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.« less

Nano-scale Stripe Structures on FeTe Observed by Low-temperature STM/STS

NASA Astrophysics Data System (ADS)

Sugimoto, A.; Ukita, R.; Ekino, T.

We have investigated the nano-scale stripe structures on a parent compound of the iron chalcogenide superconductor Fe1+dTe (d=0.033) by using low-temperature scanning tunneling microscopy (STM). The STM topographies and the dI/dV maps show clear stripe structures with the period of twice as large as the Te-Te atomic displacement (~0.76 nm = 2a0, a0 is lattice constant), in addition to weak modulation with the same period of lattice constant (~0.38 nm). The bias-voltage dependence of both STM topographies and dI/dV maps show the several kinds of the stripe structures. The 2a0 modulations are similar to the bicollinear spin order of the parent compound FeTe, indicating the possibility of the coupling with spin density wave and electronic structures.

Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarity

NASA Astrophysics Data System (ADS)

Zhang, Bijun; Vogt, Martin; Maggiora, Gerald M.; Bajorath, Jürgen

2015-07-01

Chemical space networks (CSNs) have recently been introduced as a conceptual alternative to coordinate-based representations of chemical space. CSNs were initially designed as threshold networks using the Tanimoto coefficient as a continuous similarity measure. The analysis of CSNs generated from sets of bioactive compounds revealed that many statistical properties were strongly dependent on their edge density. While it was difficult to compare CSNs at pre-defined similarity threshold values, CSNs with constant edge density were directly comparable. In the current study, alternative CSN representations were constructed by applying the matched molecular pair (MMP) formalism as a substructure-based similarity criterion. For more than 150 compound activity classes, MMP-based CSNs (MMP-CSNs) were compared to corresponding threshold CSNs (THR-CSNs) at a constant edge density by applying different parameters from network science, measures of community structure distributions, and indicators of structure-activity relationship (SAR) information content. MMP-CSNs were found to be an attractive alternative to THR-CSNs, yielding low edge densities and well-resolved topologies. MMP-CSNs and corresponding THR-CSNs often had similar topology and closely corresponding community structures, although there was only limited overlap in similarity relationships. The homophily principle from network science was shown to affect MMP-CSNs and THR-CSNs in different ways, despite the presence of conserved topological features. Moreover, activity cliff distributions in alternative CSN designs markedly differed, which has important implications for SAR analysis.

Ontogenesis of the angiotensin II (ANGII) receptor system in the duck brain.

PubMed

Müller, A R; Gerstberger, R

1994-03-18

The ontogenetic development of the central nervous angiotensin II (ANGII) receptor system in the duck was studied at embryonic days E20 and E27 and at postnatal days P3 and P14 by computerized semiquantitative autoradiography employing the receptor antagonist 125I[1Sar,8Ile]ANGII as radioligand. For circumventricular structures involved in the sensing of brain-intrinsic (AV3V region) or blood-borne (subfornical organ, SFO) ANGII, binding sites for 125I[1Sar,8Ile]ANGII were first detectable at E27, with a steady rise in binding density up to P14. The choroid plexus of the lateral (PCVL) and third (PCVIII) cerebral ventricles responsible for cerebrospinal fluid (CSF) production were endowed with maximal ANGII receptor densities at E20 with subsequent reduction to constant medium (PCVIII) or low (PCVL) values. Besides the choroid plexus, the magnocellular paraventricular nucleus (PVN) was the only structure presenting ANGII specific binding sites at E20, although at low density. As for the SFO and AV3V region, labelling of ANGII binding sites in the PVN increased continuously during development to high values at P14. Nuclear components of the limbic system (archistriatum, amygdala and habenular complex) did not reveal specific labelling by the radioligand at E20 with constant, moderate binding densities evaluated for E27, P3 and P14. In the duck brain, functionally related structures exhibited a homogeneous ontogenetic development of their ANGII receptor system.

The structural, electronic and dynamic properties of the L1{sub 2}- type Co{sub 3}Ti alloy

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

Arikan, Nihat; Özduran, Mustafa

2014-10-06

The structural, electronic and dynamic properties of the cubic Co{sub 3}Ti alloy in L1{sub 2} structure have been investigated using a pseudopotential plane wave (PP-PW) method within the generalized gradient approximation proposed by Perdew–Burke–Ernzerhof (GGA-PBE). The structural properties, including the lattice constant, the bulk modulus and its pressure derivative agree reasonably with the previous results. The density of state (DOS), projected density of state (PDOS) and electronic band structure are also reported. The DOS shows that Co{sub 3}Ti alloy has a metallic character since the energy bands cross the Fermi level. The density of states at Fermi level mainly comesmore » from the Co-3d states. Phonon dispersion curves and their corresponding total densities of states were obtained using a linear response in the framework of the density functional perturbation theory. All computed phonon frequencies are no imaginer and thus, Co{sub 3}Ti alloy is dynamically stable. The zone center phonon modes have been founded to be 9.307, 9.626 and 13.891 THz for Co{sub 3}Ti.« less

Electronic structure and exchange interactions in diluted semimagnetic semiconductors (Zn,Co)Se and (Zn,Mn)Se

NASA Astrophysics Data System (ADS)

Mašek, J.

1991-05-01

A comparative study of the electronic structure of (Zn,Co)Se and (Zn,Mn)Se is done by using a tight-binding version of the coherent potential approximation. The densities of states, relevant for a photoemission experiment, are calculated for a magnetically disordered phase. The exchange constant Jpd is obtained from the splitting of the valence band top in the ferromagnetic phase of the mixed crystal; Jdd is estimated from the energy of a spin reversal. We explain the large exchange constant in the Co-based systems as a result of efficient hybridization of the d-states with the valence band.

The impact of chemical structure and molecular packing on the electronic polarisation of fullerene arrays.

PubMed

Few, Sheridan; Chia, Cleaven; Teo, Daniel; Kirkpatrick, James; Nelson, Jenny

2017-07-19

Electronic polarisation contributes to the electronic landscape as seen by separating charges in organic materials. The nature of electronic polarisation depends on the polarisability, density, and arrangement of polarisable molecules. In this paper, we introduce a microscopic, coarse-grained model in which we treat each molecule as a polarisable site, and use an array of such polarisable dipoles to calculate the electric field and associated energy of any arrangement of charges in the medium. The model incorporates chemical structure via the molecular polarisability and molecular packing patterns via the structure of the array. We use this model to calculate energies of charge pairs undergoing separation in finite fullerene lattices of different chemical and crystal structures. The effective dielectric constants that we estimate from this approach are in good quantitative agreement with those measured experimentally in C 60 and phenyl-C 61 -butyric acid methyl ester (PCBM) films, but we find significant differences in dielectric constant depending on packing and on direction of separation, which we rationalise in terms of density of polarisable fullerene cages in regions of high field. In general, we find lattices containing molecules of more isotropic polarisability tensors exhibit higher dielectric constants. By exploring several model systems we conclude that differences in molecular polarisability (and therefore, chemical structure) appear to be less important than differences in molecular packing and separation direction in determining the energetic landscape for charge separation. We note that the results are relevant for finite lattices, but not necessarily for infinite systems. We propose that the model could be used to design molecular systems for effective electronic screening.

Local density variation of gold nanoparticles in aquatic environments

NASA Astrophysics Data System (ADS)

Hosseinzadeh, F.; Shirazian, F.; Shahsavari, R.; Khoei, A. R.

2016-10-01

Gold (Au) nanoparticles are widely used in diagnosing cancer, imaging, and identification of therapeutic methods due to their particular quantum characteristics. This research presents different types of aqueous models and potentials used in TIP3P, to study the effect of the particle size and density of Au clusters in aquatic environments; so it can be useful to facilitate future investigation of the interaction of proteins with Au nanoparticles. The EAM potential is used to model the structure of gold clusters. It is observed that in the systems with identical gold/water density and different cluster radii, gold particles are distributed in aqueous environment almost identically. Thus, Au particles have identical local densities, and the root mean square displacement (RMSD) increases with a constant slope. However in systems with constant cluster radii and different gold/water densities, Au particle dispersion increases with density; as a result, the local density decreases and the RMSD increases with a larger slope. In such systems, the larger densities result in more blunted second peaks in gold-gold radial distribution functions, owing to more intermixing of the clusters and less FCC crystalline features at longer range, a mechanism that is mediated by the competing effects of gold-water and gold-gold interactions.

Electrical and Mechanical Performance of Carbon Fiber-Reinforced Polymer Used as the Impressed Current Anode Material.

PubMed

Zhu, Ji-Hua; Zhu, Miaochang; Han, Ningxu; Liu, Wei; Xing, Feng

2014-07-24

An investigation was performed by using carbon fiber-reinforced polymer (CFRP) as the anode material in the impressed current cathodic protection (ICCP) system of steel reinforced concrete structures. The service life and performance of CFRP were investigated in simulated ICCP systems with various configurations. Constant current densities were maintained during the tests. No significant degradation in electrical and mechanical properties was found for CFRP subjected to anodic polarization with the selected applied current densities. The service life of the CFRP-based ICCP system was discussed based on the practical reinforced concrete structure layout.

Tuning the effective fine structure constant in graphene: opposing effects of dielectric screening on short- and long-range potential scattering.

PubMed

Jang, C; Adam, S; Chen, J-H; Williams, E D; Das Sarma, S; Fuhrer, M S

2008-10-03

We reduce the dimensionless interaction strength alpha in graphene by adding a water overlayer in ultrahigh vacuum, thereby increasing dielectric screening. The mobility limited by long-range impurity scattering is increased over 30%, due to the background dielectric constant enhancement leading to a reduced interaction of electrons with charged impurities. However, the carrier-density-independent conductivity due to short-range impurities is decreased by almost 40%, due to reduced screening of the impurity potential by conduction electrons. The minimum conductivity is nearly unchanged, due to canceling contributions from the electron-hole puddle density and long-range impurity mobility. Experimental data are compared with theoretical predictions with excellent agreement.

AB INITIO STUDY OF PHONON DISPERSION AND ELASTIC PROPERTIES OF L12 INTERMETALLICS Ti3Al AND Y3Al

NASA Astrophysics Data System (ADS)

Arikan, N.; Ersen, M.; Ocak, H. Y.; Iyigör, A.; Candan, A.; UǦUR, Ş.; UǦUR, G.; Khenata, R.; Varshney, D.

2013-12-01

In this paper, the structural, elastic and phonon properties of Ti3Al and Y3Al in L12(Cu3Al) phase are studied by performing first-principles calculations within the generalized gradient approximation. The calculated lattice constants, static bulk moduli, first-order pressure derivative of bulk moduli and elastic constants for both compounds are reported. The phonon dispersion curves along several high-symmetry lines at the Brillouin zone, together with the corresponding phonon density of states, are determined using the first-principles linear-response approach of the density functional perturbation theory. Temperature variations of specific heat in the range of 0-500 K are obtained using the quasi-harmonic model.

Warm ''pasta'' phase in the Thomas-Fermi approximation

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

Avancini, Sidney S.; Menezes, Debora P.; Chiacchiera, Silvia

In the present article, the 'pasta' phase is studied at finite temperatures within a Thomas-Fermi (TF) approach. Relativistic mean-field models, both with constant and density-dependent couplings, are used to describe this frustrated system. We compare the present results with previous ones obtained within a phase-coexistence description and conclude that the TF approximation gives rise to a richer inner ''pasta'' phase structure and the homogeneous matter appears at higher densities. Finally, the transition density calculated within TF is compared with the results for this quantity obtained with other methods.

Structural, electronic, and elastic properties of CuFeS2: first-principles study

NASA Astrophysics Data System (ADS)

Zhou, Meng; Gao, Xiang; Cheng, Yan; Chen, Xiangrong; Cai, Lingcang

2015-03-01

The structural, electronic, and elastic properties of CuFeS2 have been investigated by using the generalized gradient approximation (GGA), GGA + U (on-site Coulomb repulsion energy), the local density approximation (LDA), and the LDA + U approach in the frame of density functional theory. It is shown that when the GGA + U formalism is selected with a U value of 3 eV for the 3d state of Fe, the calculated lattice constants agree well with the available experimental and other theoretical data. Our GGA + U calculations indicate that CuFeS2 is a semiconductor with a band gap of 0.552 eV and with a magnetic moment of 3.64 µB per Fe atom, which are well consistent with the experimental results. Combined with the density of states, the band structure characteristics of CuFeS2 have been analyzed and their origins have been specified, which reveals a hybridization existing between Fe-3d, Cu-3s, and S-3p, respectively. The charge and Mulliken population analyses indicate that CuFeS2 is a covalent crystal. Moreover, the calculated elastic constants prove that CuFeS2 is mechanically stable but anisotropic. The bulk modulus obtained from elastic constants is 87.1 GPa, which agrees well with the experimental value of 91 ± 15 GPa and better than the theoretical bulk modulus 74 GPa obtained from GGA method by Lazewski et al. The obtained shear modulus and Debye temperature are 21.0 GPa and 287 K, respectively, and the latter accords well with the available experimental value. It is expected that our work can provide useful information to further investigate CuFeS2 from both the experimental and theoretical sides.

Covalent addition of chitosan to graphene sheets: Density functional theory explorations of quadrupole coupling constants

NASA Astrophysics Data System (ADS)

Mokhtari, Ali; Harismah, Kun; Mirzaei, Mahmoud

2015-12-01

Density functional theory (DFT) calculations have been performed to detect the stabilities and properties of chitosan-functionalized graphene and graphene-oxide structures (G-Chit and GO-Chit). The model systems with two different sizes of sheets have been optimized and the molecular and atomic properties have been evaluated for them. The results indicated that investigated G-Chit and GO-Chit structures could be considered as stable structures but with different properties. The properties for GO and GO-Chit structures are almost similar; however, they are different from the original G and G-Chit structures. The results also indicated that the properties could be also size-dependent, in which different molecular and atomic properties have been observed for the investigate G sheets.

In-plane elastic properties of auxetic multilattices

NASA Astrophysics Data System (ADS)

Berinskii, Igor E.

2018-07-01

Numerous studies proposed the possible use of auxetic periodic structures in engineering applications. The regular cellular structures with several nodes in a unit cell of the lattice are referred to as multilattices. In this work, a homogenization procedure was applied to three types of plane multilattices: conventional and re-entrant honeycombs (REH), double arrowheads, and semi REH constructed from elastic ribs. It was shown, that for all considered lattices the components of effective tensors of elasticity can be obtained in an explicit way in the frames of the same approach taking stretching, bending and shear of the ribs into account. As a result, equivalent elastic in-plane properties were found analytically as the functions of geometrical parameters of the lattices and the elastic parameters of the ribs. The estimation of the limits for the elastic properties was also performed. It was investigated how the condition of constant density changes the dependence of the elastic constants on the angles between the nodes. Also, different lattices were investigated at the same reference density taken equal to the density of the honeycomb lattice. The most typical cases from the practical point of view were considered and the corresponding elastic parameters were calculated for them.

Nonlinear dielectric spectroscopy of propylene carbonate derivatives

NASA Astrophysics Data System (ADS)

Casalini, R.; Roland, C. M.

2018-04-01

Nonlinear dielectric measurements were carried out on two strongly polar liquids, 4-vinyl-1,3-dioxolan-2-one (VPC) and 4-ethyl-1,3-dioxolan-2-one (EPC), having chemical structures differing from propylene carbonate (PC) only by the presence of a pendant group. Despite their polarity, the compounds are all non-associated, "simple" liquids. From the linear component of the dielectric response, the α relaxation peak breadth was found to be invariant at a fixed value of the relaxation time, τα. From spectra from the nonlinear component, the number of dynamically correlated molecules was determined; it was also constant at fixed τα. Thus, two manifestations of dynamic heterogeneity depend only on the time constant for structural reorientation. More broadly, the cooperativity of molecular motions for non-associated glass-forming materials is connected to (i.e., reciprocally governs) the time scale. The equation of state for the two liquids was also obtained from density measurements made over a broad range of pressures and temperatures. Using these data, it was determined that the relaxation times of both liquids conform to density scaling. The effect of density, relative to thermal effects, on the α relaxation increases going from PC < VPC < EPC.

Elastic constants for superplastically formed/diffusion-bonded corrugated sandwich core

NASA Technical Reports Server (NTRS)

Ko, W. L.

1980-01-01

Formulas and associated graphs for evaluating the effective elastic constants for a superplastically formed/diffusion bonded (SPF/DB) corrugated sandwich core, are presented. A comparison of structural stiffnesses of the sandwich core and a honeycomb core under conditions of equal sandwich core density was made. The stiffness in the thickness direction of the optimum SPF/DB corrugated core (that is, triangular truss core) is lower than that of the honeycomb core, and that the former has higher transverse shear stiffness than the latter.

Determination of mass density, dielectric, elastic, and piezoelectric constants of bulk GaN crystal.

PubMed

Soluch, Waldemar; Brzozowski, Ernest; Lysakowska, Magdalena; Sadura, Jolanta

2011-11-01

Mass density, dielectric, elastic, and piezoelectric constants of bulk GaN crystal were determined. Mass density was obtained from the measured ratio of mass to volume of a cuboid. The dielectric constants were determined from the measured capacitances of an interdigital transducer (IDT) deposited on a Z-cut plate and from a parallel plate capacitor fabricated from this plate. The elastic and piezoelectric constants were determined by comparing the measured and calculated SAW velocities and electromechanical coupling coefficients on the Z- and X-cut plates. The following new constants were obtained: mass density p = 5986 kg/m(3); relative dielectric constants (at constant strain S) ε(S)(11)/ε(0) = 8.6 and ε(S)(11)/ε(0) = 10.5, where ε(0) is a dielectric constant of free space; elastic constants (at constant electric field E) C(E)(11) = 349.7, C(E)(12) = 128.1, C(E)(13) = 129.4, C(E)(33) = 430.3, and C(E)(44) = 96.5 GPa; and piezoelectric constants e(33) = 0.84, e(31) = -0.47, and e(15) = -0.41 C/m(2).

Density Functional Calculations for the Neutron Star Matter at Subnormal Density

NASA Astrophysics Data System (ADS)

Kashiwaba, Yu; Nakatsukasa, Takashi

The pasta phases of nuclear matter, whose existence is suggested at low density, may influence observable properties of neutron stars. In order to investigate properties of the neutron star matter, we calculate self-consistent solutions for the ground states of slab-like phase using the microscopic density functional theory with Bloch wave functions. The calculations are performed at each point of fixed average density and proton fraction (\\bar{ρ },Yp), varying the lattice constant of the unit cell. For small Yp values, the dripped neutrons emerge in the ground state, while the protons constitute the slab (crystallized) structure. The shell effect of protons affects the thickness of the slab nuclei.

Correlation between physical properties and ultrasonic relaxation parameters in transition metal tellurite glasses

NASA Astrophysics Data System (ADS)

Abd El-Moneim, A.

2003-07-01

The correlation between activation energy of ultrasonic relaxation process through the temperature range from 140 to 300 K and some physical properties has been investigated in pure TeO 2 and transition metal TeO 2-V 2O 5 and TeO 2-MoO 3 glasses according to Bridge and Patel's theory. The oxygen density (loss centers), number of two-well systems, hopping distance and mechanical relaxation time have been calculated in these glasses from the data of density, bulk modulus and stretching force constant of the glass. It has been found that the acoustic activation energy increased linearly with both the oxygen density and the number of two-well systems. The correlation between the acoustic activation energy and bulk modulus was achieved through the stretching force constant of the network and other structural parameters. Moreover, the experimental values of activation energy (V) agree well with those calculated from an empirical equation presented in this study in the form V=2.9×10 -7 F( F/ K) 3.37, where F is the stretching force constant of the glass and K is the experimental bulk modulus.

Ab-initio study on electronic properties of rocksalt SnAs

NASA Astrophysics Data System (ADS)

Babariya, Bindiya; Vaghela, M. V.; Gajjar, P. N.

2018-05-01

Within the frame work of Local Density Approximation of Exchange and Correlation, ab-initio method of density functional theory with Abinit code is used to compute electronic energy band structure, density of States and charge density of SnAs in rocksalt phase. Our result after optimization for lattice constant agrees with experimental value within 0.59% deviation. The computed electronic energy bands in high symmetry directions Γ→K→X→Γ→L→X→W→L→U shown metallic nature. The lowest band in the electronic band structure is showing band-gap approximately 1.70 eV from next higher band and no crossing between lowest two bands are seen. The density of states revels p-p orbit hybridization between Sn and As atoms. The spherical contour around Sn and As in the charge density plot represent partly ionic and partly covalent bonding. Fermi surface topology is the resultant effect of the single band crossing along L direction at Ef.

High dielectric constant and energy density induced by the tunable TiO2 interfacial buffer layer in PVDF nanocomposite contained with core-shell structured TiO2@BaTiO3 nanoparticles

NASA Astrophysics Data System (ADS)

Hu, Penghao; Jia, Zhuye; Shen, Zhonghui; Wang, Peng; Liu, Xiaoru

2018-05-01

To realize application in high-capacity capacitors and portable electric devices, large energy density is eagerly desired for polymer-based nanocomposite. The core-shell structured nanofillers with inorganic buffer layer are recently supposed to be promising in improving the dielectric property of polymer nanocomposite. In this work, core-shell structured TO@BT nanoparticles with crystalline TiO2 buffer layer coated on BaTiO3 nanoparticle were fabricated via solution method and heat treatment. The thickness of the TO buffer layer can be tailored by modulating the additive amount of the titanate coupling agent in preparation process, and the apparent dielectric properties of nanocomposite are much related to the thickness of the TO layer. The relatively thin TO layer prefer to generate high polarization to increase dielectric constant while the relatively thick TO layer would rather to homogenize field to maintain breakdown strength. Simulation of electric field distribution in the interfacial region reveals the improving effect of the TO buffer layer on the dielectric properties of nanocomposite which accords with the experimental results well. The optimized nanoparticle TO@BT-2 with a mean thickness of 3-5 nm buffer layer of TO is effective in increasing both the ε and Eb in the PVDF composite film. The maximal discharged energy density of 8.78 J/cm3 with high energy efficiency above 0.6 is obtained in TO@BT-2/PVDF nanocomposite with 2.5 vol% loading close to the breakdown strength of 380 kV/mm. The present study demonstrates the approach to optimize the structure of core-shell nanoparticles by modulating buffer layer and provides a new way to further enlarge energy density in polymer nanocomposite.

A first principles study of the electronic structure, elastic and thermal properties of UB2

NASA Astrophysics Data System (ADS)

Jossou, Ericmoore; Malakkal, Linu; Szpunar, Barbara; Oladimeji, Dotun; Szpunar, Jerzy A.

2017-07-01

Uranium diboride (UB2) has been widely deployed for refractory use and is a proposed material for Accident Tolerant Fuel (ATF) due to its high thermal conductivity. However, the applicability of UB2 towards high temperature usage in a nuclear reactor requires the need to investigate the thermomechanical properties, and recent studies have failed in highlighting applicable properties. In this work, we present an in-depth theoretical outlook of the structural and thermophysical properties of UB2, including but not limited to elastic, electronic and thermal transport properties. These calculations were performed within the framework of Density Functional Theory (DFT) + U approach, using Quantum ESPRESSO (QE) code considering the addition of Coulomb correlations on the uranium atom. The phonon spectra and elastic constant analysis show the dynamic and mechanical stability of UB2 structure respectively. The electronic structure of UB2 was investigated using full potential linear augmented plane waves plus local orbitals method (FP-LAPW+lo) as implemented in WIEN2k code. The absence of a band gap in the total and partial density of states confirms the metallic nature while the valence electron density plot reveals the presence of covalent bond between adjacent B-B atoms. We predicted the lattice thermal conductivity (kL) by solving Boltzmann Transport Equation (BTE) using ShengBTE. The second order harmonic and third-order anharmonic interatomic force constants required as input to ShengBTE was calculated using the Density-functional perturbation theory (DFPT). However, we predicted the electronic thermal conductivity (kel) using Wiedemann-Franz law as implemented in Boltztrap code. We also show that the sound velocity along 'a' and 'c' axes exhibit high anisotropy, which accounts for the anisotropic thermal conductivity of UB2.

Structural phase transition of as-synthesized Sr-Mn nanoferrites by annealing temperature

NASA Astrophysics Data System (ADS)

Amer, M. A.; Meaz, T. M.; Attalah, S. S.; Ghoneim, A. I.

2015-11-01

The Sr0.2Mn0.8Fe2O4 nanoparticle ferrites were synthesized by the co-precipitation method and annealed at different temperatures T. XRD, TEM, FT-IR, VSM and Mössbauer techniques were used to characterize the samples. This study proved that the structural phase of nanoferrites was transformed from cubic spinel for T≤500 °C to Z-type hexagonal for T≥700 °C. The structural transformation was attributed to Jahn-Teller effect of the Mn3+ ions and/or atomic disorder existed in the crystal lattice. The obtained spectra and parameters for the samples were affected by the transformation process. The lattice constant a showed a splitting to a and c for T>500 °C. The lattice constant c, grain and crystallite size R, strain, octahedral B-site band position and force constant, Debye temperature, coercivity Hc, remnant magnetization, squareness and magnetic moment, spontaneous magnetization and hyperfine magnetic fields showed increase against T. The lattice constant a, distortion and dislocation parameters, specific surface area, tetrahedral A-site band position and force constant, threshold frequency, Young's and bulk moduli, saturation magnetization Ms, area ratio of B-/A-sites, A-site line width were decreased with T. Experimental and theoretical densities, porosity, Poison ratio, stiffness constants, rigidity modulus, B-site line width and spontaneous magnetization showed dependence on T, whereas Ms and Hc proved dependence on R.

Theoretical calculations of high-pressure phases of NiF2: An ab initio constant-pressure study

NASA Astrophysics Data System (ADS)

Kürkçü, Cihan; Merdan, Ziya; Öztürk, Hülya

2016-12-01

We have studied the structural properties of the antiferromagnetic NiF2 tetragonal structure with P42/ mnm symmetry using density functional theory (DFT) under rapid hydrostatic pressure up to 400 GPa. For the exchange correlation energy we used the local density approximation (LDA) of Ceperley and Alder (CA). Two phase transformations are successfully observed through the simulations. The structures of XF2-type compounds crystallize in rutile-type structure. NiF2 undergoes phase transformations from the tetragonal rutile-type structure with space group P42/ mnm to orthorhombic CaCl2-type structure with space group Pnnm and from this orthorhombic phase to monoclinic structure with space group C2/ m at 152 GPa and 360 GPa, respectively. These phase changes are also studied by total energy and enthalpy calculations. According to these calculations, we perdict these phase transformations at about 1.85 and 30 GPa.

Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF3, CsCaF3 and BaLiF3

NASA Astrophysics Data System (ADS)

Vaitheeswaran, G.; Kanchana, V.; Zhang, Xinxin; Ma, Yanming; Svane, A.; Christensen, N. E.

2016-08-01

A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent GW approximation. The GW calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.

Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF3, CsCaF3 and BaLiF3.

PubMed

Vaitheeswaran, G; Kanchana, V; Zhang, Xinxin; Ma, Yanming; Svane, A; Christensen, N E

2016-08-10

A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent [Formula: see text] approximation. The [Formula: see text] calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.

Significantly improved dielectric performances of nanocomposites via loading two-dimensional core-shell structure Bi2Te3@SiO2 nanosheets

NASA Astrophysics Data System (ADS)

Chen, Jianwen; Wang, Xiucai; Yu, Xinmei; Fan, Yun; Duan, Zhikui; Jiang, Yewen; Yang, Faquan; Zhou, Yuexia

2018-07-01

Polymer/semiconductor-insulator nanocomposites can display high dielectric constants with a relatively low dissipation factor under low electric fields, and thus seem to promising for high energy density capacitors. Here, a novel nanocomposite films is developed by loading two-dimensional (2D) core-shell structure Bi2Te3@SiO2 nanosheets in the poly (vinylidene fluoride-hexafluoro propylene) (P(VDF-HFP)) polymer matrix. The 2D Bi2Te3 nanosheets were prepared through simple microwave-assisted method. The experimental results suggesting that the SiO2 shell layer between the fillers and polymer matrix could effectively improve the dielectric constant, dielectric loss, AC conductivity, and breakdown strength of composites films. The composite films load with 10 vol.% 2D Bi2Te3@SiO2 nanosheets exhibits a high dielectric constant of 70.3 at 1 kHz and relatively low dielectric loss of 0.058 at 1 kHz. The finite element simulation of electric field and electric current density distribution revealed that the SiO2 shell layer between the fillers and polymer matrix could effectively improve the energy loss, local electric field strength, and breakdown strength of composite films. Therefore, this work will provide a promising route to achieve high-performance capacitors.

On the radiative and thermodynamic properties of the cosmic radiations using COBE FIRAS instrument data: I. Cosmic microwave background radiation

NASA Astrophysics Data System (ADS)

Fisenko, Anatoliy I.; Lemberg, Vladimir

2014-07-01

Using the explicit form of the functions to describe the monopole and dipole spectra of the Cosmic Microwave Background (CMB) radiation, the exact expressions for the temperature dependences of the radiative and thermodynamic functions, such as the total radiation power per unit area, total energy density, number density of photons, Helmholtz free energy density, entropy density, heat capacity at constant volume, and pressure in the finite range of frequencies v 1≤ v≤ v 2 are obtained. Since the dependence of temperature upon the redshift z is known, the obtained expressions can be simply presented in z representation. Utilizing experimental data for the monopole and dipole spectra measured by the COBE FIRAS instrument in the 60-600 GHz frequency interval at the temperature T=2.72548 K, the values of the radiative and thermodynamic functions, as well as the radiation density constant a and the Stefan-Boltzmann constant σ are calculated. In the case of the dipole spectrum, the constants a and σ, and the radiative and thermodynamic properties of the CMB radiation are obtained using the mean amplitude T amp=3.358 mK. It is shown that the Doppler shift leads to a renormalization of the radiation density constant a, the Stefan-Boltzmann constant σ, and the corresponding constants for the thermodynamic functions. The expressions for new astrophysical parameters, such as the entropy density/Boltzmann constant, and number density of CMB photons are obtained. The radiative and thermodynamic properties of the Cosmic Microwave Background radiation for the monopole and dipole spectra at redshift z≈1089 are calculated.

Structural, Electronic and Elastic Properties of Half-Heusler Alloys CrNiZ (Z = Al, Si, Ge and As)

NASA Astrophysics Data System (ADS)

Zitouni, A.; Benstaali, W.; Abbad, A.; Lantri, T.; Bouadjemi, B.; Aziz, Z.

2018-06-01

In the present work, a self-consistent ab-initio calculation using the full- potential linearized augmented plane wave (FP-LAPW) method within the framework of the spin-polarized density functional theory (DFT) was used to study the structural, electronic, magnetic and elastic properties of the half Heusler alloys CrNiZ (Z = Al, Si, Ge and As) in three phases ( α, β and γ phases). The generalized gradient approximation (GGA) described by Perdew-Burke-Ernzerhof (PBE) was used. The results obtained for the spin-polarized band structure and the density of states show a halfmetallic behavior for the four compounds. The elastic constants ( C ij ) show that our compounds are ductile, stiff and anisotropic.

Constraining the phantom braneworld model from cosmic structure sizes

NASA Astrophysics Data System (ADS)

Bhattacharya, Sourav; Kousvos, Stefanos R.

2017-11-01

We consider the phantom braneworld model in the context of the maximum turnaround radius, RTA ,max, of a stable, spherical cosmic structure with a given mass. The maximum turnaround radius is the point where the attraction due to the central inhomogeneity gets balanced with the repulsion of the ambient dark energy, beyond which a structure cannot hold any mass, thereby giving the maximum upper bound on the size of a stable structure. In this work we derive an analytical expression of RTA ,max for this model using cosmological scalar perturbation theory. Using this we numerically constrain the parameter space, including a bulk cosmological constant and the Weyl fluid, from the mass versus observed size data for some nearby, nonvirial cosmic structures. We use different values of the matter density parameter Ωm, both larger and smaller than that of the Λ cold dark matter, as the input in our analysis. We show in particular, that (a) with a vanishing bulk cosmological constant the predicted upper bound is always greater than what is actually observed; a similar conclusion holds if the bulk cosmological constant is negative (b) if it is positive, the predicted maximum size can go considerably below than what is actually observed and owing to the involved nature of the field equations, it leads to interesting constraints on not only the bulk cosmological constant itself but on the whole parameter space of the theory.

Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)

NASA Astrophysics Data System (ADS)

Chibani, S.; Arbouche, O.; Zemouli, M.; Amara, K.; Benallou, Y.; Azzaz, Y.; Belgoumène, B.; Bentayeb, A.; Ameri, M.

2018-01-01

The structural, electronic, elastic, and thermoelectric properties of TiIrX (X = As and Sb) half-Heusler compounds with 18 valence electrons were studied using density functional theory. The generalized gradient approximation of Perdew-Burke and Ernzerhof used for calculation of the structural parameters and elastic properties of TiIrAs and TiIrSb denotes that the computed lattice constants were in excellent agreement with the available experimental data and previous theoretical works. Furthermore, the calculated elastic constants for both compounds satisfy the Born criteria indicating their mechanical stabilities. The modified Becke-Johnson potential (TB-mBJ) was used to provide a better description of the electronic structures, which indicate that both compounds are narrow-gap semiconductors. Additionally, the investigations of thermoelectric performance were carried out using the results of ab initio band-structure calculations and the semi-classical Boltzmann theory within the constant relaxation time approximations. The predicted values of the figure of merit ZT e are close to unity at room temperature. This reveals that TiIrAs and TiIrSb compounds are excellent candidates for practical applications in the thermoelectric devices.

Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures

NASA Astrophysics Data System (ADS)

Pedersen, Ulf R.; Schrøder, Thomas B.; Dyre, Jeppe C.

2018-04-01

The binary Kob-Andersen (KA) Lennard-Jones mixture is the standard model for computational studies of viscous liquids and the glass transition. For very long simulations, the viscous KA system crystallizes, however, by phase separating into a pure A particle phase forming a fcc crystal. We present the thermodynamic phase diagram for KA-type mixtures consisting of up to 50% small (B ) particles showing, in particular, that the melting temperature of the standard KA system at liquid density 1.2 is 1.028(3) in A particle Lennard-Jones units. At large B particle concentrations, the system crystallizes into the CsCl crystal structure. The eutectic corresponding to the fcc and CsCl structures is cutoff in a narrow interval of B particle concentrations around 26% at which the bipyramidal orthorhombic PuBr3 structure is the thermodynamically stable phase. The melting temperature's variation with B particle concentration at two constant pressures, as well as at the constant density 1.2, is estimated from simulations at pressure 10.19 using isomorph theory. Our data demonstrate approximate identity between the melting temperature and the onset temperature below which viscous dynamics appears. Finally, the nature of the solid-liquid interface is briefly discussed.

Electronic structure and linear optical properties of ZnSe and ZnSe:Mn.

PubMed

Su, Kang; Wang, Yuhua

2010-03-01

As an important wide band-gap II-VI semiconductor, ZnSe has attracted much attention for its various applications in photo-electronic devices such as blue light-emitting diodes and blue-green diode lasers. Mn-doped ZnSe is an excellent quantum dot material. The electronic structures of the sphalerite ZnSe and ZnSe:Mn were calculated using the Vienna ab initio Simulation Package with ultra-soft pseudo potentials and Material Studio. The calculated equilibrium lattice constants agree well with the experimental values. Using the optimized equilibrium lattice constants, the densities of states and energy band structures were further calculated. By analyzing the partial densities of states, the contributions of different electron states in different atoms were estimated. The p states of Zn mostly contribute to the top of the valence band, and the s states of Zn and the s states of Se have major effects on the bottom of the conduction band. The calculated results of ZnSe:Mn show the band gap was changed from 2.48 to 1.1 eV. The calculated linear optical properties, such as refractive index and absorption spectrum, are in good agreement with experimental values.

Atmospheric Icing on Sea Structures,

DTIC Science & Technology

1984-04-01

structures causes many safety risks and inconve- niences. Ship icing has been recognized as a serious problem for a long time and has been discussed in...during an icing storm. Also, as will be shown in the theory section, ice density and type may even vary in constant environmental con- ditions, so...oeiousn aret otn cmalcurglatie for the roplet thabhaecth mdianrvolme dater ofltheug drEt distfriton.ec Ths mehode givese fairlyraccurateyresultsron

Ab initio calculation of the deprotonation constants of an atomistically defined nanometer-sized, aluminium hydroxide oligomer

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

Wander, Matthew C. F.; Shuford, Kevin L.; Rustad, James R.

Aluminium possesses significant and diverse chemistry. Numerous compounds have been defined, and the elucidation of their chemistry is of significant geochemical interest. In this paper, a brucite-like, eight-aluminium aqueous cluster is modelled with density functional theory to identify its primary site of deprotonation and the associated pK(a) constant using both explicit (a full first solvent shell) and implicit solvent. Two methods for calculating the pK(a) are compared. We found that a bond density approach is better than a direct energy calculation for ions with large charge and high symmetry. The terminal aluminium atoms have equatorial ligated waters that in solventmore » have one long O-H bond. This site is more reactive than any of the other protons on the particle. Insights into the experimental crystal structure and Bader's Atoms in Molecules density analysis are presented as routes to reduce the computational time required for the identification of protonation sites.« less

The maximum entropy production and maximum Shannon information entropy in enzyme kinetics

NASA Astrophysics Data System (ADS)

Dobovišek, Andrej; Markovič, Rene; Brumen, Milan; Fajmut, Aleš

2018-04-01

We demonstrate that the maximum entropy production principle (MEPP) serves as a physical selection principle for the description of the most probable non-equilibrium steady states in simple enzymatic reactions. A theoretical approach is developed, which enables maximization of the density of entropy production with respect to the enzyme rate constants for the enzyme reaction in a steady state. Mass and Gibbs free energy conservations are considered as optimization constraints. In such a way computed optimal enzyme rate constants in a steady state yield also the most uniform probability distribution of the enzyme states. This accounts for the maximal Shannon information entropy. By means of the stability analysis it is also demonstrated that maximal density of entropy production in that enzyme reaction requires flexible enzyme structure, which enables rapid transitions between different enzyme states. These results are supported by an example, in which density of entropy production and Shannon information entropy are numerically maximized for the enzyme Glucose Isomerase.

Calculation of Weibull strength parameters, Batdorf flaw density constants and related statistical quantities using PC-CARES

NASA Technical Reports Server (NTRS)

Szatmary, Steven A.; Gyekenyesi, John P.; Nemeth, Noel N.

1990-01-01

This manual describes the operation and theory of the PC-CARES (Personal Computer-Ceramic Analysis and Reliability Evaluation of Structures) computer program for the IBM PC and compatibles running PC-DOS/MS-DOR OR IBM/MS-OS/2 (version 1.1 or higher) operating systems. The primary purpose of this code is to estimate Weibull material strength parameters, the Batdorf crack density coefficient, and other related statistical quantities. Included in the manual is the description of the calculation of shape and scale parameters of the two-parameter Weibull distribution using the least-squares analysis and maximum likelihood methods for volume- and surface-flaw-induced fracture in ceramics with complete and censored samples. The methods for detecting outliers and for calculating the Kolmogorov-Smirnov and the Anderson-Darling goodness-of-fit statistics and 90 percent confidence bands about the Weibull line, as well as the techniques for calculating the Batdorf flaw-density constants are also described.

Phase transformations of 4,4'-biphenyldicarboxylic acid on Cu(001)

NASA Astrophysics Data System (ADS)

Schwarz, Daniel; van Gastel, Raoul; Zandvliet, Harold J. W.; Poelsema, Bene

2012-06-01

The growth and structure of 4,4'-biphenyldicarboxylic-acid (BDA) on Cu(001) at temperatures between 300 and 400 K was studied by low energy electron microscopy and μ-LEED. First, the adsorbed BDA molecules form a disordered dilute phase. Once this phase reaches a sufficiently high density, a crystalline phase nucleates, in which the molecules form a hydrogen-bonded two-dimensional (2D) supramolecular c(8×8) network. By a careful analysis of the bright-field image intensity, we can measure the density in the dilute phase, which is up to 30% of that in the crystalline phase. From the respective equilibrium densities at different temperatures, we determine the 2D phase diagram and extract a cohesive energy of 0.35 eV. We also analyze the island decay behavior and estimate the BDA molecule diffusion constants. Steps are found to be highly transparent for diffusing BDA molecules. In the temperature range of 362-400 K, we find chemical diffusion constants between 850-1700nm2s-1.

Dynamics of a spin-boson model with structured spectral density

NASA Astrophysics Data System (ADS)

Kurt, Arzu; Eryigit, Resul

2018-05-01

We report the results of a study of the dynamics of a two-state system coupled to an environment with peaked spectral density. An exact analytical expression for the bath correlation function is obtained. Validity range of various approximations to the correlation function for calculating the population difference of the system is discussed as function of tunneling splitting, oscillator frequency, coupling constant, damping rate and the temperature of the bath. An exact expression for the population difference, for a limited range of parameters, is derived.

QCDNUM: Fast QCD evolution and convolution

NASA Astrophysics Data System (ADS)

Botje, M.

2011-02-01

The QCDNUM program numerically solves the evolution equations for parton densities and fragmentation functions in perturbative QCD. Un-polarised parton densities can be evolved up to next-to-next-to-leading order in powers of the strong coupling constant, while polarised densities or fragmentation functions can be evolved up to next-to-leading order. Other types of evolution can be accessed by feeding alternative sets of evolution kernels into the program. A versatile convolution engine provides tools to compute parton luminosities, cross-sections in hadron-hadron scattering, and deep inelastic structure functions in the zero-mass scheme or in generalised mass schemes. Input to these calculations are either the QCDNUM evolved densities, or those read in from an external parton density repository. Included in the software distribution are packages to calculate zero-mass structure functions in un-polarised deep inelastic scattering, and heavy flavour contributions to these structure functions in the fixed flavour number scheme. Program summaryProgram title: QCDNUM version: 17.00 Catalogue identifier: AEHV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHV_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU Public Licence No. of lines in distributed program, including test data, etc.: 45 736 No. of bytes in distributed program, including test data, etc.: 911 569 Distribution format: tar.gz Programming language: Fortran-77 Computer: All Operating system: All RAM: Typically 3 Mbytes Classification: 11.5 Nature of problem: Evolution of the strong coupling constant and parton densities, up to next-to-next-to-leading order in perturbative QCD. Computation of observable quantities by Mellin convolution of the evolved densities with partonic cross-sections. Solution method: Parametrisation of the parton densities as linear or quadratic splines on a discrete grid, and evolution of the spline coefficients by solving (coupled) triangular matrix equations with a forward substitution algorithm. Fast computation of convolution integrals as weighted sums of spline coefficients, with weights derived from user-given convolution kernels. Restrictions: Accuracy and speed are determined by the density of the evolution grid. Running time: Less than 10 ms on a 2 GHz Intel Core 2 Duo processor to evolve the gluon density and 12 quark densities at next-to-next-to-leading order over a large kinematic range.

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

Verma, U. P.; Nayak, V.

Quantum mechanical first principle calculations have been performed to study the electronic and structural properties of TiN and TiAs in zinc blende (ZB) and rock salt (RS) structures. The full-potential linearized augmented plane wave (FP-LAPW) method has been used within the framework of density functional theory (DFT). The exchange correlation functional has been solved employing generalized gradient approximation (GGA). Our predicted results for lattice constants are in good agreement with the earlier findings. The electronic band structures of TiX are metallic in both the phases.

An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals.

PubMed

Reshak, Ali H; Kityk, I V; Khenata, R; Al-Douri, Y; Auluck, S

2012-09-01

An ab initio investigation of the optical constants of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystal is performed within a framework of local density approximation (LDA), and the Engel-Vosko generalized gradient approximation (EV-GGA) exchange correlation potentials. It is established that there are two independent molecules (A and B) exhibiting different intra-molecular interactions: C-H⋯O (A) and C-H⋯N (B). These intra-molecular interactions favor stabilization of the crystal structure for molecules A and B. It should be emphasized that there exist remarkable π-π interactions between the pyrimidine rings of the two neighbors B molecules giving extra strengths and stabilizations to the superamolecular structure. These different intra-molecular interactions C-H⋯O (A) and C-H⋯N (B) and the π-π interaction between the pyrimidine rings of the two neighbors B molecules give principal contribution to dispersion of optical properties. With a view to seek deeper insight into the electronic structure, the optical properties were investigated. Our calculations show that the optical constants are very anisotropic. The EVGGA calculation shows a blue spectral shift of around 0.024 eV with significant changes in the spectra compared to the LDA calculation. The observed spectral shifts are in agreement with the calculated band structure and corresponding electron density of states. Copyright © 2012 Elsevier B.V. All rights reserved.

Mechanical and thermodynamic properties of AlX (X = N, P, As) compounds

NASA Astrophysics Data System (ADS)

Xu, Lifang; Bu, Wei

2017-09-01

The Vickers hardness of various AlX (X = N, P, As) compound polymorphs were calculated with the bond resistance model. Thermodynamic properties, such as vibrational entropy, constant volume specific heat and Debye temperatures, were calculated using phonon dispersion relations and phonon density of states (DOS). The calculated values are in good agreement with the previous experimental and theoretical data. For the same structure of AlX (X = N, P, As) compounds, their hardness and Debye temperatures both decrease with the X atomic number. The wurtzite (wz) and zincblende (zb) structures of the same compounds AlX share an almost identical hardness, but have different Debye temperatures. The difference between wz and zb structures increases as the atomic number of X increases. The thermodynamic properties reveal that the constant volume specific heat approaches the Dulong-Petit rule at high temperatures.

Mantle viscosity structure constrained by joint inversions of seismic velocities and density

NASA Astrophysics Data System (ADS)

Rudolph, M. L.; Moulik, P.; Lekic, V.

2017-12-01

The viscosity structure of Earth's deep mantle affects the thermal evolution of Earth, the ascent of mantle upwellings, sinking of subducted oceanic lithosphere, and the mixing of compositional heterogeneities in the mantle. Modeling the long-wavelength dynamic geoid allows us to constrain the radial viscosity profile of the mantle. Typically, in inversions for the mantle viscosity structure, wavespeed variations are mapped into density variations using a constant- or depth-dependent scaling factor. Here, we use a newly developed joint model of anisotropic Vs, Vp, density and transition zone topographies to generate a suite of solutions for the mantle viscosity structure directly from the seismologically constrained density structure. The density structure used to drive our forward models includes contributions from both thermal and compositional variations, including important contributions from compositionally dense material in the Large Low Velocity Provinces at the base of the mantle. These compositional variations have been neglected in the forward models used in most previous inversions and have the potential to significantly affect large-scale flow and thus the inferred viscosity structure. We use a transdimensional, hierarchical, Bayesian approach to solve the inverse problem, and our solutions for viscosity structure include an increase in viscosity below the base of the transition zone, in the shallow lower mantle. Using geoid dynamic response functions and an analysis of the correlation between the observed geoid and mantle structure, we demonstrate the underlying reason for this inference. Finally, we present a new family of solutions in which the data uncertainty is accounted for using covariance matrices associated with the mantle structure models.

Density functional study for crystalline structures and electronic properties of Si1- x Sn x binary alloys

NASA Astrophysics Data System (ADS)

Nagae, Yuki; Kurosawa, Masashi; Shibayama, Shigehisa; Araidai, Masaaki; Sakashita, Mitsuo; Nakatsuka, Osamu; Shiraishi, Kenji; Zaima, Shigeaki

2016-08-01

We have carried out density functional theory (DFT) calculation for Si1- x Sn x alloy and investigated the effect of the displacement of Si and Sn atoms with strain relaxation on the lattice constant and E- k dispersion. We calculated the formation probabilities for all atomic configurations of Si1- x Sn x according to the Boltzmann distribution. The average lattice constant and E- k dispersion were weighted by the formation probability of each configuration of Si1- x Sn x . We estimated the displacement of Si and Sn atoms from the initial tetrahedral site in the Si1- x Sn x unit cell considering structural relaxation under hydrostatic pressure, and we found that the breaking of the degenerated electronic levels of the valence band edge could be caused by the breaking of the tetrahedral symmetry. We also calculated the E- k dispersion of the Si1- x Sn x alloy by the DFT+U method and found that a Sn content above 50% would be required for the indirect-direct transition.

Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes

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

Nozirov, Farhod, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com; Stachów, Michał, E-mail: michal.stachow@gmail.com; Kupka, Teobald, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com

2014-04-14

A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported benchmark coupled cluster results, while BLYP/6-311++G(3df,2pd) produced accurate harmonic vibrational frequencies. The most accurate vibrations were obtained using B3LYP/6-311++G(3df,2pd)more » with correction for anharmonicity. Becke half and half (BHandH) density functional predicted more accurate {sup 19}F isotropic shieldings and van Voorhis and Scuseria's τ-dependent gradient-corrected correlation functional yielded better carbon shieldings than B3LYP. A surprisingly good performance of Hartree-Fock (HF) method in predicting nuclear shieldings in these molecules was observed. Inclusion of zero-point vibrational correction markedly improved agreement with experiment for nuclear shieldings calculated by HF, MP2, CCSD, and CCSD(T) methods but worsened the DFT results. The threefold improvement in accuracy when predicting {sup 2}J(FF) in 1,1-difluoroethylene for BHandH density functional compared to B3LYP was observed (the deviations from experiment were −46 vs. −115 Hz)« less

Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe2ScM (M=P and As) semiconductors: A DFT-based first principles study

NASA Astrophysics Data System (ADS)

Ali, Md. Lokman; Rahaman, Md. Zahidur

2018-04-01

By using first principles calculation dependent on the density functional theory (DFT), we have investigated the mechanical, structural properties and the Debye temperature of Fe2ScM (M=P and As) compounds under various pressures up to 60 GPa. The optical properties have been investigated under zero pressure. Our calculated optimized structural parameters of both the materials are in good agreement with other theoretical predictions. The calculated elastic constants show that Fe2ScM (M=P and As) compounds are mechanically stable under external pressure below 60 GPa. From the elastic constants, the shear modulus G, the bulk modulus B, Young’s modulus E, anisotropy factor A and Poisson’s ratio ν are calculated by using the Voigt-Reuss-Hill approximation. The Debye temperature and average sound velocities are also investigated from the obtained elastic constants. The detailed analysis of all optical functions reveals that both compounds are good dielectric material.

Structural and vibrational properties of solid nitromethane under high pressure by density functional theory.

PubMed

Liu, Hong; Zhao, Jijun; Wei, Dongqing; Gong, Zizheng

2006-03-28

The structural, vibrational, and electronic properties of solid nitromethane under hydrostatic pressure of up to 20 GPa have been studied using density functional theory. The changes of cell volume, the lattice constants, and the molecular geometry of solid nitromethane under hydrostatic loading are examined, and the bulk modulus B0 and its pressure derivative B0' are fitted from the volume-pressure relation. Our theoretical results are compared with available experiments. The change of electron band gap of nitromethane under high pressure is also discussed. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the nitromethane crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.

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

Ballouz, Ronald-Louis; Richardson, Derek C.; Morishima, Ryuji

We study the B ring’s complex optical depth structure. The source of this structure may be the complex dynamics of the Keplerian shear and the self-gravity of the ring particles. The outcome of these dynamic effects depends sensitively on the collisional and physical properties of the particles. Two mechanisms can emerge that dominate the macroscopic physical structure of the ring: self-gravity wakes and viscous overstability. Here we study the interplay between these two mechanisms by using our recently developed particle collision method that allows us to better model the inter-particle contact physics. We find that for a constant ring surfacemore » density and particle internal density, particles with rough surfaces tend to produce axisymmetric ring features associated with the viscous overstability, while particles with smoother surfaces produce self-gravity wakes.« less

High-dielectric-constant polymers as high-energy-density (HED) field effect actuator and capacitor materials

NASA Astrophysics Data System (ADS)

Huang, Cheng; Zhang, Qiming

2004-07-01

The development of high dielectric constant polymers as active materials in high-performance devices is one of the challenges in polymeric electronics and opto-electronics such as flexible thin-film capacitors, memory devices and microactuators for deformable micromirror technology. A group of poly(vinylidene fluoridetrifluoroethylene) P(VDF-TrFE) based high-dielectric-constant fluoroterpolymers have been developed, which have high room-temperature dielectric constant (K>60) and very high strain level and high energy density. The longitudinal and transverse strain of these materials can reach about -7% and 4.5%, respectively, and the elastic energy density is around 1.1 J/cm^3 under a high electric field of 150 MV/m. The influence on the electromechanical properties of copolymerizing poly(vinylidene fluoride-trifluoroethylene) (PVDF-TrFE) with a third monomer, chlorofluoroethylene (CFE), was investigated. It was found that increasing the CFE content from 0 to 8.5% slowly converts the ferroelectric structure of the copolymer to a relaxor ferroelectric system. This allows for a greatly decreased polarization and dielectric hysteresis and a much higher strain. Above 8.5%, increased CFE content substantially degrades the bulk crystallinity and the Young's modulus. These terpolymers have the potential to achieve above 10 J/cm^3 whole capacity energy density, which makes them good candidates for applications in pulse power capacitors. An all-polymer percolative composite by the combination of conductive polyaniline particles (K>10^5) within a fluoroterpolymer matrix, is introduced which exhibits very high dielectric constant (>7,000). The experimental results show that the dielectric behavior of this new class of percolative composites follows the prediction of the percolation theory and the analysis of the conductive percolation phenomena. The very high dielectric constant of the all-polymer composites which are also very flexible and possess elastic modulus not very much different from that of the insulation polymer matrix makes it possible to induce a high electromechanical response under a much reduced electric field (a strain of 2.65% with an elastic energy density of 0.18 J/cm^3 can be achieved under a low field of 16 MV/m). Data analysis also suggests that in these composites, the non-uniform local field distribution as well as interface effects can significantly enhance the strain responses. Furthermore, the experimental data as well as the data analysis indicate that the conduction loss in these composites will not affect the strain hysteresis. Flexible high dielectric constant electroactive polymers provide potential applications in high-energy-density (HED) energy storage and conversion systems such as lightweight field effect actuators and capacitors.

Constraints on a new post-general relativity cosmological parameter

NASA Astrophysics Data System (ADS)

Caldwell, Robert; Cooray, Asantha; Melchiorri, Alessandro

2007-07-01

A new cosmological variable is introduced to characterize the degree of departure from Einstein’s general relativity with a cosmological constant. The new parameter, ϖ, is the cosmological analog of γ, the parametrized post-Newtonian variable which measures the amount of spacetime curvature per unit mass. In the cosmological context, ϖ measures the difference between the Newtonian and longitudinal potentials in response to the same matter sources, as occurs in certain scalar-tensor theories of gravity. Equivalently, ϖ measures the scalar shear fluctuation in a dark-energy component. In the context of a vanilla, cosmological constant-dominated universe, a nonzero ϖ signals a departure from general relativity or a fluctuating cosmological constant. Using a phenomenological model for the time evolution ϖ=ϖ0ρDE/ρM which depends on the ratio of energy density in the cosmological constant to the matter density at each epoch, it is shown that the observed cosmic microwave background temperature anisotropies limit the overall normalization constant to be -0.4<ϖ0<0.1 at the 95% confidence level. Existing measurements of the cross-correlations of the cosmic microwave background with large-scale structure further limit ϖ0>-0.2 at the 95% CL. In the future, integrated Sachs-Wolfe and weak lensing measurements can more tightly constrain ϖ0, providing a valuable clue to the nature of dark energy and the validity of general relativity.

A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane.

PubMed

Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

2013-05-14

We report a detailed theoretical study of the structural and vibrational properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave pseudopotential code with either the local density approximation, the generalized gradient approximation, or with a correction to include van der Waals interactions. Our calculated equilibrium lattice parameters and volume using a dispersion correction are found to be in reasonable agreement with the experimental results. Also, our calculations reproduce the experimental trends in the structural properties at high pressure. We found a discontinuity in the bond length, bond angles, and also a weakening of hydrogen bond strength in the pressure range from 10 to 12 GPa, picturing the structural transition from phase I to phase II. Moreover, we predict the elastic constants of solid nitromethane and find that the corresponding bulk modulus is in good agreement with experiments. The calculated elastic constants show an order of C11> C22 > C33, indicating that the material is more compressible along the c-axis. We also calculated the zone center vibrational frequencies and discuss the internal and external modes of this material under pressure. From this, we found the softening of lattice modes around 8-11 GPa. We have also attempted the quasiparticle band structure of solid nitromethane with the G0W0 approximation and found that nitromethane is an indirect band gap insulator with a value of the band gap of about 7.8 eV with G0W0 approximation. Finally, the optical properties of this material, namely the absorptive and dispersive part of the dielectric function, and the refractive index and absorption spectra are calculated and the contribution of different transition peaks of the absorption spectra are analyzed. The static dielectric constant and refractive indices along the three inequivalent crystallographic directions indicate that this material has a considerable optical anisotropy.

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system.

PubMed

Wang, Han; Nakamura, Haruki; Fukuda, Ikuo

2016-03-21

We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm(-1) for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.

Understanding the masses of elementary particles: a step towards understanding the massless photon?

NASA Astrophysics Data System (ADS)

Greulich, K. O.

2011-09-01

A so far unnoticed simple explanation of elementary particle masses is given by m = N * melectron/α, where alpha (=1/137) is the fine structure constant. On the other hand photons can be described by two oppositely oscillating clouds of e / √α elementary charges. Such a model describes a number of features of the photon in a quantitatively correct manner. For example, the energy of the oscillating clouds is E = h ν, the spin is 1 and the spatial dimension is λ / 2 π. When the charge e / √α is assigned to the Planck mass mPl, the resulting charge density is e / (mPl√α) = 8,62 * 10-11 Cb / kg. This is identical to √ (G / ko) where G is the gravitational constant and ko the Coulomb constant. When one assigns this very small charge density to any matter, gravitation can be completely described as Coulomb interaction between such charges of the corresponding masses. Thus, there is a tight quantitative connection between the photon, nonzero rest masses and gravitation / Coulomb interaction.

Calculated hyperfine coupling constants for 5,5-dimethyl-1-pyrroline N-oxide radical products in water and benzene

NASA Astrophysics Data System (ADS)

Nardali, Ş.; Ucun, F.; Karakaya, M.

2017-11-01

The optimized structures of some radical adducts of 5,5-dimethyl-1-pyrroline N-oxide were computed by different methods on ESR spectra. As trapped radicals, H, N3, NH2, CH3, CCl3, OOH in water and F, OH, CF3, CH2OH, OC2H5 in benzene solutions were used. The calculated isotropic hyperfine coupling constants of all the trapped radicals were compared with the corresponding experimental data. The hyperfine coupling constant due to the β proton of the nitroxide radical was seen to be consist with the McConnel's relation αβ = B 0 + B 1cos2θ and, to be effected with the opposite spin density of oxygen nucleus bonded to the nitrogen. It was concluded that in hyperfine calculations the DFT(B3PW91)/LanL2DZ level is superior computational quantum model relative to the used other level. Also, the study has been enriched by the computational of the optimized geometrical parameters, the hyper conjugative interaction energies, the atomic charges and spin densities for all the radical adducts.

Fabrication and characterization of carbon nanotube turfs

NASA Astrophysics Data System (ADS)

Qiu, Anqi

Carbon nanotube turfs are vertically aligned, slightly tortuous and entangled functional nanomaterials that exhibit high thermal and electrical properties. CNT turfs exhibit unique combinations of thermal and electrical conductivity, energy absorbing capability, low density and adhesive behavior. The objective of this study is to fabricate, measure, manipulate and characterize CNT turfs and thus determine the relationship between a turf's properties and its morphology, and provide guidance for developing links between turf growth conditions and of the subsequent turf properties. Nanoindentation was utilized to determine the mechanical and in situ electrical properties of CNT turfs. Elastic properties do not vary significantly laterally within a single turf, quantifying for the first time the ability to treat the turf as a mechanical continuum throughout. The use of the average mechanical properties for any given turf should be suitable for design purpose without the necessity of accounting for lateral spatial variation in structure. Properties variation based on time dependency, rate dependency, adhesive behavior and energy absorption and dissipation behavior have been investigated for these CNT turfs. Electrical properties measurements of CNT turfs have been carried out and show that a constant electrical current at a constant penetration depth indicates that a constant number of CNTs in contact with the tip; combining with the results that adhesive load increased with an increasing penetration hold time, thus we conclude that during a hold period of nanoindentation, individual tubes increase their individual attachment to the tip. CNT turfs show decreased adhesion and modulus after exposure to an electron beam due to carbon deposition and subsequent oxidation. To increase the modulus of the turf, axial compression and solvent capillary were used to increase the density of the turf by up to 15 times. Structure-property relationships were determined from the density and tortuosity measurements carried out through in situ electrical measurements and directionality measurements. Increasing density increases the mechanical properties as well as electrical conductivity. The modulus increased with a lower tortuosity, which may be related to the compressive buckling positioning.

Diffusive dynamics during the high-to-low density transition in amorphous ice

DOE PAGES

Perakis, Fivos; Amann-Winkel, Katrin; Lehmkuhler, Felix; ...

2017-06-26

Water exists in high- and low-density amorphous ice forms (HDA and LDA), which could correspond to the glassy states of high- (HDL) and low-density liquid (LDL) in the metastable part of the phase diagram. However, the nature of both the glass transition and the high-to-low-density transition are debated and new experimental evidence is needed. Here we combine wide-angle X-ray scattering (WAXS) with X-ray photon-correlation spectroscopy (XPCS) in the small-angle X-ray scattering (SAXS) geometry to probe both the structural and dynamical properties during the high-to-low-density transition in amorphous ice at 1 bar. By analyzing the structure factor and the radial distributionmore » function, the coexistence of two structurally distinct domains is observed at T = 125 K. XPCS probes the dynamics in momentum space, which in the SAXS geometry reflects structural relaxation on the nanometer length scale. The dynamics of HDA are characterized by a slow component with a large time constant, arising from viscoelastic relaxation and stress release from nanometer-sized heterogeneities. Above 110 K a faster, strongly temperature-dependent component appears, with momentum transfer dependence pointing toward nanoscale diffusion. This dynamical component slows down after transition into the low-density form at 130 K, but remains diffusive. In conclusion, the diffusive character of both the high- and low-density forms is discussed among different interpretations and the results are most consistent with the hypothesis of a liquid–liquid transition in the ultraviscous regime.« less

Diffusive dynamics during the high-to-low density transition in amorphous ice

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

Perakis, Fivos; Amann-Winkel, Katrin; Lehmkuhler, Felix

Water exists in high- and low-density amorphous ice forms (HDA and LDA), which could correspond to the glassy states of high- (HDL) and low-density liquid (LDL) in the metastable part of the phase diagram. However, the nature of both the glass transition and the high-to-low-density transition are debated and new experimental evidence is needed. Here we combine wide-angle X-ray scattering (WAXS) with X-ray photon-correlation spectroscopy (XPCS) in the small-angle X-ray scattering (SAXS) geometry to probe both the structural and dynamical properties during the high-to-low-density transition in amorphous ice at 1 bar. By analyzing the structure factor and the radial distributionmore » function, the coexistence of two structurally distinct domains is observed at T = 125 K. XPCS probes the dynamics in momentum space, which in the SAXS geometry reflects structural relaxation on the nanometer length scale. The dynamics of HDA are characterized by a slow component with a large time constant, arising from viscoelastic relaxation and stress release from nanometer-sized heterogeneities. Above 110 K a faster, strongly temperature-dependent component appears, with momentum transfer dependence pointing toward nanoscale diffusion. This dynamical component slows down after transition into the low-density form at 130 K, but remains diffusive. In conclusion, the diffusive character of both the high- and low-density forms is discussed among different interpretations and the results are most consistent with the hypothesis of a liquid–liquid transition in the ultraviscous regime.« less

Diffusive dynamics during the high-to-low density transition in amorphous ice

NASA Astrophysics Data System (ADS)

Perakis, Fivos; Amann-Winkel, Katrin; Lehmkühler, Felix; Sprung, Michael; Mariedahl, Daniel; Sellberg, Jonas A.; Pathak, Harshad; Späh, Alexander; Cavalca, Filippo; Schlesinger, Daniel; Ricci, Alessandro; Jain, Avni; Massani, Bernhard; Aubree, Flora; Benmore, Chris J.; Loerting, Thomas; Grübel, Gerhard; Pettersson, Lars G. M.; Nilsson, Anders

2017-08-01

Water exists in high- and low-density amorphous ice forms (HDA and LDA), which could correspond to the glassy states of high- (HDL) and low-density liquid (LDL) in the metastable part of the phase diagram. However, the nature of both the glass transition and the high-to-low-density transition are debated and new experimental evidence is needed. Here we combine wide-angle X-ray scattering (WAXS) with X-ray photon-correlation spectroscopy (XPCS) in the small-angle X-ray scattering (SAXS) geometry to probe both the structural and dynamical properties during the high-to-low-density transition in amorphous ice at 1 bar. By analyzing the structure factor and the radial distribution function, the coexistence of two structurally distinct domains is observed at T = 125 K. XPCS probes the dynamics in momentum space, which in the SAXS geometry reflects structural relaxation on the nanometer length scale. The dynamics of HDA are characterized by a slow component with a large time constant, arising from viscoelastic relaxation and stress release from nanometer-sized heterogeneities. Above 110 K a faster, strongly temperature-dependent component appears, with momentum transfer dependence pointing toward nanoscale diffusion. This dynamical component slows down after transition into the low-density form at 130 K, but remains diffusive. The diffusive character of both the high- and low-density forms is discussed among different interpretations and the results are most consistent with the hypothesis of a liquid-liquid transition in the ultraviscous regime.

ON THE STAR FORMATION LAW FOR SPIRAL AND IRREGULAR GALAXIES

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

Elmegreen, Bruce G., E-mail: bge@us.ibm.com

2015-12-01

A dynamical model for star formation on a galactic scale is proposed in which the interstellar medium is constantly condensing to star-forming clouds on the dynamical time of the average midplane density, and the clouds are constantly being disrupted on the dynamical timescale appropriate for their higher density. In this model, the areal star formation rate scales with the 1.5 power of the total gas column density throughout the main regions of spiral galaxies, and with a steeper power, 2, in the far outer regions and in dwarf irregular galaxies because of the flaring disks. At the same time, theremore » is a molecular star formation law that is linear in the main and outer parts of disks and in dIrrs because the duration of individual structures in the molecular phase is also the dynamical timescale, canceling the additional 0.5 power of surface density. The total gas consumption time scales directly with the midplane dynamical time, quenching star formation in the inner regions if there is no accretion, and sustaining star formation for ∼100 Gyr or more in the outer regions with no qualitative change in gas stability or molecular cloud properties. The ULIRG track follows from high densities in galaxy collisions.« less

Vacuum ultraviolet spectroscopy of the lowest-lying electronic state in subcritical and supercritical water

NASA Astrophysics Data System (ADS)

Marin, Timothy W.; Janik, Ireneusz; Bartels, David M.; Chipman, Daniel M.

2017-05-01

The nature and extent of hydrogen bonding in water has been scrutinized for decades, including how it manifests in optical properties. Here we report vacuum ultraviolet absorption spectra for the lowest-lying electronic state of subcritical and supercritical water. For subcritical water, the spectrum redshifts considerably with increasing temperature, demonstrating the gradual breakdown of the hydrogen-bond network. Tuning the density at 381 °C gives insight into the extent of hydrogen bonding in supercritical water. The known gas-phase spectrum, including its vibronic structure, is duplicated in the low-density limit. With increasing density, the spectrum blueshifts and the vibronic structure is quenched as the water monomer becomes electronically perturbed. Fits to the supercritical water spectra demonstrate consistency with dimer/trimer fractions calculated from the water virial equation of state and equilibrium constants. Using the known water dimer interaction potential, we estimate the critical distance between molecules (ca. 4.5 Å) needed to explain the vibronic structure quenching.

Ab initio Computations of the Electronic, Mechanical, and Thermal Properties of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2

NASA Technical Reports Server (NTRS)

Lawson, John W.; Bauschlicher, Charles W.; Daw, Murray

2011-01-01

Refractory materials such as metallic borides, often considered as ultra high temperature ceramics (UHTC), are characterized by high melting point, high hardness, and good chemical inertness. These materials have many applications which require high temperature materials that can operate with no or limited oxidation. Ab initio, first principles methods are the most accurate modeling approaches available and represent a parameter free description of the material based on the quantum mechanical equations. Using these methods, many of the intrinsic properties of these material can be obtained. We performed ab initio calculations based on density functional theory for the UHTC materials ZrB2 and HfB2. Computational results are presented for structural information (lattice constants, bond lengths, etc), electronic structure (bonding motifs, densities of states, band structure, etc), thermal quantities (phonon spectra, phonon densities of states, specific heat), as well as information about point defects such as vacancy and antisite formation energies.

Vacuum ultraviolet spectroscopy of the lowest-lying electronic state in subcritical and supercritical water

DOE PAGES

Marin, Timothy W.; Janik, Ireneusz; Bartels, David M.; ...

2017-05-17

The nature and extent of hydrogen bonding in water has been scrutinized for decades, including how it manifests in optical properties. Here we report vacuum ultraviolet absorption spectra for the lowest-lying electronic state of subcritical and supercritical water. For subcritical water, the spectrum redshifts considerably with increasing temperature, demonstrating the gradual breakdown of the hydrogen-bond network. Tuning the density at 381°C gives insight into the extent of hydrogen bonding in supercritical water. The known gas-phase spectrum, including its vibronic structure, is duplicated in the low-density limit. With increasing density, the spectrum blueshifts and the vibronic structure is quenched as themore » water monomer becomes electronically perturbed. Fits to the supercritical water spectra demonstrate consistency with dimer/trimer fractions calculated from the water virial equation of state and equilibrium constants. As a result, using the known water dimer interaction potential, we estimate the critical distance between molecules (ca. 4.5 Å) needed to explain the vibronic structure quenching.« less

Effect of diurnal photosynthetic activity on the fine structure of amylopectin from normal and waxy barley starch.

PubMed

Goldstein, Avi; Annor, George; Blennow, Andreas; Bertoft, Eric

2017-09-01

The impact of diurnal photosynthetic activity on the fine structure of the amylopectin fraction of starch synthesized by normal barley (NBS) and waxy barley (WBS), the latter completely devoid of amylose biosynthesis, was determined following the cultivation under normal diurnal or constant light growing conditions. The amylopectin fine structures were analysed by characterizing its unit chain length profiles after enzymatic debranching as well as its φ,β-limit dextrins and its clusters and building blocks after their partial and complete hydrolysis with α-amylase from Bacillus amyloliquefaciens, respectively. Regardless of lighting conditions, no structural effects were found when comparing both the amylopectin side-chain distribution and the internal chain fragments of these amylopectins. However, the diurnally grown NBS and WBS both showed larger amylopectin clusters and these had lower branching density and longer average chain lengths than clusters derived from plants grown under constant light conditions. Amylopectin clusters from diurnally grown plants also consisted of a greater number of building blocks, and shorter inter-block chain lengths compared to clusters derived from plants grown under constant light. Our data demonstrate that the diurnal light regime influences the fine structure of the amylopectin component both in amylose and non-amylose starch granules. Copyright © 2017 Elsevier B.V. All rights reserved.

Assembling and compressing a semifluorinated alkane monolayer on a hydrophobic surface: Structural and dielectric properties

NASA Astrophysics Data System (ADS)

El Abed, Abdel I.; Ionov, Radoslav; Daoud, Mohamed; Abillon, Olivier

2004-11-01

We investigate the dynamic behavior upon lateral compression of a semifluorinated alkane F(CF2)8(CH2)18H (denoted F8H18 ), spread on the hydrophobic top of a suitable amphiphilic monolayer: namely, a natural α -helix alamethicin peptide (alam). We show, in particular, the formation of an asymmetric flat bilayer by compressing at the air-water interface a mixed Langmuir film made of F8H18 and alam. The particular chemical structure of F8H18 , the suitable structure of the underlying alam monolayer and its collapse properties, allow for a continuous compression of the upper F8H18 monolayer while the density of the lower alam monolayer remains constant. Combining grazing incidence x-ray reflectivity, surface potential, and atomic force microscopy data allow for the determination of the orientation and dielectric constant of the upper F8H18 monolayer.

Hyperfine structure of 2Σ molecules containing alkaline-earth-metal atoms

NASA Astrophysics Data System (ADS)

Aldegunde, Jesus; Hutson, Jeremy M.

2018-04-01

Ultracold molecules with both electron spin and an electric dipole moment offer new possibilities in quantum science. We use density-functional theory to calculate hyperfine coupling constants for a selection of molecules important in this area, including RbSr, LiYb, RbYb, CaF, and SrF. We find substantial hyperfine coupling constants for the fermionic isotopes of the alkaline-earth-metal and Yb atoms. We discuss the hyperfine level patterns and Zeeman splittings expected for these molecules. The results will be important both to experiments aimed at forming ultracold open-shell molecules and to their applications.

Antidamping spin-orbit torques in epitaxial-Py(100)/β-Ta

NASA Astrophysics Data System (ADS)

Tiwari, Dhananjay; Behera, Nilamani; Kumar, Akash; Dürrenfeld, Philipp; Chaudhary, Sujeet; Pandya, D. K.; Åkerman, Johan; Muduli, P. K.

2017-12-01

We perform spin torque ferromagnetic resonance measurements on the Si(100)/TiN(100)/epi-Py(100)/β-Ta system. We demonstrate current induced modulation of the Gilbert damping constant, which is about 30% for a current density of 6.25 × 109 A/m2. We show that the observed modulation of the Gilbert damping constant cannot be explained by spin transfer torques arising from the spin Hall effect of the β-Ta layer. An additional mechanism such as antidamping spin-orbit torque resulting from the interface or the crystalline structure of Py thin films needs to be considered.

Many-body instabilities and mass generation in slow Dirac materials

NASA Astrophysics Data System (ADS)

Triola, Christopher; Zhu, Jian-Xin; Migliori, Albert; Balatsky, Alexander V.

2015-07-01

Some Kondo insulators are expected to possess topologically protected surface states with linear Dirac spectrum: the topological Kondo insulators. Because the bulk states of these systems typically have heavy effective electron masses, the surface states may exhibit extraordinarily small Fermi velocities that could force the effective fine structure constant of the surface states into the strong coupling regime. Using a tight-binding model, we study the many-body instabilities of these systems and identify regions of parameter space in which the system exhibits spin density wave and charge density wave order.

Synthesis and electromechanical characterization of a new acrylic dielectric elastomer with high actuation strain and dielectric strength

NASA Astrophysics Data System (ADS)

Hu, Wei; Niu, Xiaofan; Yang, Xinguo; Zhang, Naifang; Pei, Qibing

2013-04-01

Dielectric Elastomers (DEs) can be actuated under high electric field to produce large strains. Most high-performing DE materials such as the 3M™ VHB™ membranes are commercial products designed for industrial pressure-sensitive adhesives. The limited knowledge of the exact chemical structures of these commercial materials has made it difficult to understand the relationship between molecular structures and electromechanical properties. In this work, new acrylic elastomers based on n-butyl acrylate and acrylic acid were synthesized from monomer solutions by UV-initiated bulk polymerization. The new acrylic copolymers have a potential to obtain high dielectric constant, actuation strain, dielectric strength, and a high energy density. Silicone and ester oligomer diacrylates were also added onto the copolymer structures to suppress crystallization and to crosslink the polymer chains. Four acrylic formulations were developed with different amounts of acrylic acid. This gives a tunable stiffness, while the dielectric constant is varied from 4.3 to 7.1. The figure-of-merit performance of the best formulation is 186 % area strain, 222 MV/m of dielectric strength, and 2.7 MJ/m3 of energy density. To overcome electromechanical instability, different prestrain ratios were investigated, and under the optimized prestrain, the material has a lifetime of thousands of cycles at 120 % area strain.

First-Principles Calculations of Structural, Electronic and Optical Properties of Ternary Semiconductor Alloys ZAs x Sb1- x ( Z = B, Al, Ga, In)

NASA Astrophysics Data System (ADS)

Bounab, S.; Bentabet, A.; Bouhadda, Y.; Belgoumri, Gh.; Fenineche, N.

2017-08-01

We have investigated the structural and electronic properties of the BAs x Sb 1- x , AlAs x Sb 1- x , GaAs x Sb 1- x and InAs x Sb 1- x semiconductor alloys using first-principles calculations under the virtual crystal approximation within both the density functional perturbation theory and the pseudopotential approach. In addition the optical properties have been calculated by using empirical methods. The ground state properties such as lattice constants, both bulk modulus and derivative of bulk modulus, energy gap, refractive index and optical dielectric constant have been calculated and discussed. The obtained results are in reasonable agreement with numerous experimental and theoretical data. The compositional dependence of the lattice constant, bulk modulus, energy gap and effective mass of electrons for ternary alloys show deviations from Vegard's law where our results are in agreement with the available data in the literature.

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

Mahesh, P., E-mail: pamu@iitg.ernet.in; Subhash, T., E-mail: pamu@iitg.ernet.in; Pamu, D., E-mail: pamu@iitg.ernet.in

We report the dielectric properties of (K{sub 0.5}Na{sub 0.5})NbO{sub 3} ceramics doped with x wt% of Dy{sub 2}O{sub 3} (x= 0.0-1.5 wt%) using the broadband dielectric spectroscopy. The X-ray diffraction studies showed the formation of perovskite structure signifying that Dy{sub 2}O{sub 3} diffuse into the KNN lattice. Samples doped with x > 0.5 wt% exhibit smaller grain size and lower relative densities. The dielectric properties of KNN ceramics doped with Dy{sub 2}O{sub 3} are enhanced by increasing the Dy{sup 3+} content; among the compositions studied, x = 0.5 wt% exhibited the highest dielectric constant and lowest loss at 1MHz overmore » the temperature range of 30°C to 400°C. All the samples exhibit maximum dielectric constant at the Curie temperature (∼ 326°C) and a small peak in the dielectric constant at around 165°C is due to a structural phase transition.« less

Dinamica de mediano plazo del bosque nuboso de Volcan Mombacho, Nicaragua

Treesearch

Fabricio Diaz Santos; Peter L. Weaver; Fabio Gabriel Diaz Santos

2010-01-01

The structure and dynamics of the cloud foreston Mombacho Volcano were evaluated 11 years after the establishment of six permanent plots (PPMs). The data collected during this period showed the following trends: stem density per hectare had been decreasing, basal area increasing, recruitment staying constant, and mortality diminishing on the most of the PPMs. Although...

Nuclear magnetic resonance spin-spin coupling constants from coupled perturbed density functional theory

NASA Astrophysics Data System (ADS)

Sychrovský, Vladimír; Gräfenstein, Jürgen; Cremer, Dieter

2000-09-01

For the first time, a complete implementation of coupled perturbed density functional theory (CPDFT) for the calculation of NMR spin-spin coupling constants (SSCCs) with pure and hybrid DFT is presented. By applying this method to several hydrides, hydrocarbons, and molecules with multiple bonds, the performance of DFT for the calculation of SSCCs is analyzed in dependence of the XC functional used. The importance of electron correlation effects is demonstrated and it is shown that the hybrid functional B3LYP leads to the best accuracy of calculated SSCCs. Also, CPDFT is compared with sum-over-states (SOS) DFT where it turns out that the former method is superior to the latter because it explicitly considers the dependence of the Kohn-Sham operator on the perturbed orbitals in DFT when calculating SSCCs. The four different coupling mechanisms contributing to the SSCC are discussed in connection with the electronic structure of the molecule.

Bioconcentration kinetics of hydrophobic chemicals in different densities of Chlorella pyrenoidosa

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

Sijm, D.T.H.M.; Broersen, K.W.; Roode, D.F. de

1998-09-01

Algal density-dependent bioconcentration factors and rate constants were determined for a series of hydrophobic compounds in Chlorella pyrenoidosa. The apparent uptake rate constants of the hydrophobic compounds in algae varied between 200 and 710,000 L/kg/d, slightly increased with hydrophobicity within an experiment, were relatively constant for each algal density, and fitted fairly within existing allometric relationships. The bioavailability of the hydrophobic test compounds was significantly reduced by sorption by algal exudates. The sorption coefficients of the hydrophobic compounds to the algal exudates were between 80 and 1,200 L/kg, and were for most algal densities in the same order of magnitudemore » as the apparent bioconcentration factors to the algae, that is, between 80 and 60,200 L/kg. In typical field situations, however, no significant reduction in bioavailability due to exudates is expected. The apparent elimination rate constants of the hydrophobic compounds were high and fairly constant for each algal density and varied between 2 and 190/d. Because the apparent elimination rate constants were higher than the growth rate constant, and were independent of hydrophobicity, the authors speculated that other factors dominate excretion, such as exudate excretion-enhanced elimination. Bioconcentration factors increased less than proportional with hydrophobicity, i.e., the octanol-water partition coefficient [K{sub ow}]. The role of algal composition in bioconcentration is evaluated. Bioconcentrations (kinetics) of hydrophobic compounds that are determined at high algal densities should be applied with caution to field situations.« less

On the modelling of scalar and mass transport in combustor flows

NASA Technical Reports Server (NTRS)

Nikjooy, M.; So, R. M. C.

1989-01-01

Results are presented of a numerical study of swirling and nonswirling combustor flows with and without density variations. Constant-density arguments are used to justify closure assumptions invoked for the transport equations for turbulent momentum and scalar fluxes, which are written in terms of density-weighted variables. Comparisons are carried out with measurements obtained from three different axisymmetric model combustor experiments covering recirculating flow, swirling flow, and variable-density swirling flow inside the model combustors. Results show that the Reynolds stress/flux models do a credible job of predicting constant-density swirling and nonswirling combustor flows with passive scalar transport. However, their improvements over algebraic stress/flux models are marginal. The extension of the constant-density models to variable-density flow calculations shows that the models are equally valid for such flows.

Controlling the growth of multiple ordered heteromolecular phases by utilizing intermolecular repulsion

NASA Astrophysics Data System (ADS)

Henneke, Caroline; Felter, Janina; Schwarz, Daniel; Stefan Tautz, F.; Kumpf, Christian

2017-06-01

Metal/organic interfaces and their structural, electronic, spintronic and thermodynamic properties have been investigated intensively, aiming to improve and develop future electronic devices. In this context, heteromolecular phases add new design opportunities simply by combining different molecules. However, controlling the desired phases in such complex systems is a challenging task. Here, we report an effective way of steering the growth of a bimolecular system composed of adsorbate species with opposite intermolecular interactions--repulsive and attractive, respectively. The repulsive species forms a two-dimensional lattice gas, the density of which controls which crystalline phases are stable. Critical gas phase densities determine the constant-area phase diagram that describes our experimental observations, including eutectic regions with three coexisting phases. We anticipate the general validity of this type of phase diagram for binary systems containing two-dimensional gas phases, and also show that the density of the gas phase allows engineering of the interface structure.

Electronic structure and electron-phonon interaction in hexagonal yttrium by density functional calculations

NASA Astrophysics Data System (ADS)

Singh, Prabhakar P.

2007-03-01

To understand the pressure-induced changes in the electronic structure and the electron-phonon interaction in yttrium, we have studied hexagonal-close-packed (hcp) yttrium, stable at ambient pressure, and double hexagonal-close-packed (dhcp) yttrium, stable up to around 44GPa , using density-functional-based methods. Our results show that as one goes from hcp yttrium to dhcp yttrium, there are (i) a substantial charge transfer from s→d with extensive modifications of the d band and a sizable reduction in the density of states at the Fermi energy, (ii) a substantial stiffening of phonon modes with the electron-phonon coupling covering the entire frequency range, and (iii) an increase in the electron-phonon coupling constant λ from 0.55 to 1.24, leading to a change in the superconducting transition temperature Tc from 0.3to15.3K for μ*=0.2 .

First-principles investigations on structural, elastic, electronic properties and Debye temperature of orthorhombic Ni3Ta under pressure

NASA Astrophysics Data System (ADS)

Li, Pan; Zhang, Jianxin; Ma, Shiyu; Jin, Huixin; Zhang, Youjian; Zhang, Wenyang

2018-06-01

The structural, elastic, electronic properties and Debye temperature of Ni3Ta under different pressures are investigated using the first-principles method based on density functional theory. Our calculated equilibrium lattice parameters at 0 GPa well agree with the experimental and previous theoretical results. The calculated negative formation enthalpies and elastic constants both indicate that Ni3Ta is stable under different pressures. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν are calculated by the Voigt-Reuss-Hill method. The bigger ratio of B/G indicates Ni3Ta is ductile and the pressure can improve the ductility of Ni3Ta. In addition, the results of density of states and the charge density difference show that the stability of Ni3Ta is improved by the increasing pressure. The Debye temperature ΘD calculated from elastic modulus increases along with the pressure.

Defect structure in electrodeposited nanocrystalline Ni layers with different Mo concentrations

NASA Astrophysics Data System (ADS)

Kapoor, Garima; Péter, László; Fekete, Éva; Gubicza, Jenő

2018-05-01

The effect of molybdenum (Mo) alloying on the lattice defect structure in electrodeposited nanocrystalline nickel (Ni) films was studied. The electrodeposited layers were prepared on copper substrate at room temperature, with a constant current density and pH value. The chemical composition of these layers was determined by EDS. In addition, X-ray diffraction line profile analysis was carried out to study the microstructural parameters such as the crystallite size, the dislocation density and the stacking fault probability. It was found that the higher Mo content yielded more than one order of magnitude larger dislocation density while the crystallite size was only slightly smaller. In addition, the twin boundary formation activity during deposition increased with increasing Mo concentration. The results obtained on electrodeposited layers were compared with previous research carried out on bulk nanocrystalline Ni-Mo materials with similar compositions but processed by severe plastic deformation.

PZT/PLZT - elastomer composites with improved piezoelectric voltage coefficient

NASA Astrophysics Data System (ADS)

Harikrishnan, K.; Bavbande, D. V.; Mohan, Dhirendra; Manoharan, B.; Prasad, M. R. S.; Kalyanakrishnan, G.

2018-02-01

Lead Zirconate Titanate (PZT) and Lanthanum-modified Lead Zirconate Titanate (PLZT) ceramic sensor materials are widely used because of their excellent piezoelectric coefficients. These materials are brittle, high density and have low achievable piezoelectric voltage coefficients. The density of the sintered ceramics shall be reduced by burnable polymeric sponge method. The achievable porosity level in this case is nearly 60 - 90%. However, the porous ceramic structure with 3-3 connectivity produced by this method is very fragile in nature. The strength of the porous structure is improved with Sylgard®-184 (silicone elastomer) by vacuum impregnation method maintaining the dynamic vacuum level in the range of -650 mm Hg. The elastomer Sylgard®-184 is having low density, low dielectric constant and high compliance (as a resultant stiffness of the composites is increased). To obtain a net dipole moment, the impregnated ceramic composites were subjected to poling treatment with varying conditions of D.C. field and temperature. The properties of the poled PZT/PLZT - elastomer composites were characterized with LCR meter for measuring the dielectric constant values (k), d33 meter used for measuring piezo-electric charge coefficient values (d33) and piezo-electric voltage coefficient (g33) values which were derived from d33 values. The voltage coefficient (g33) values of these composites are increased by 10 fold as compared to the conventional solid ceramics demonstrates that it is possible to fabricate a conformable detector.

Structure Function Scaling Exponent and Intermittency in the Wake of a Wind Turbine Array

NASA Astrophysics Data System (ADS)

Aseyev, Aleksandr; Ali, Naseem; Cal, Raul

2015-11-01

Hot-wire measurements obtained in a 3 × 3 wind turbine array boundary layer are utilized to analyze high order structure functions, intermittency effects as well as the probability density functions of velocity increments at different scales within the energy cascade. The intermittency exponent is found to be greater in the far wake region in comparison to the near wake. At hub height, the intermittency exponent is found to be null. ESS scaling exponents of the second, fourth, and fifth order structure functions remain relatively constant as a function of height in the far-wake whereas in the near-wake these highly affected by the passage of the rotor thus showing a dependence on physical location. When comparing with proposed models, these generally over predict the structure functions in the far wake region. The pdf distributions in the far wake region display wider tails compared to the near wake region, and constant skewness hypothesis based on the local isotropy is verified in the wake. CBET-1034581.

Density, structure, and dynamics of water: The effect of van der Waals interactions

NASA Astrophysics Data System (ADS)

Wang, Jue; Román-Pérez, G.; Soler, Jose M.; Artacho, Emilio; Fernández-Serra, M.-V.

2011-01-01

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water at ambient conditions, based on the generalized gradient approximation (GGA) to density functional theory (DFT), with commonly used functionals fail to produce structural and diffusive properties in reasonable agreement with experiment. This is true for canonical, constant temperature simulations where the density of the liquid is fixed to the experimental density. The equilibrium density, at ambient conditions, of DFT water has recently been shown by Schmidt et al. [J. Phys. Chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van der Waals (vdW) interactions. In this contribution we present a DFT-AIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.

{bold {ital Ab initio}} studies of the structural and electronic properties of solid cubane

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

Richardson, S.L.; Martins, J.L.

1998-12-01

In this paper, we report {ital ab initio} calculation of the structural and electronic properties of solid cubane (s-C{sub 8}H{sub 8}) in the local-density approximation. By using an {ital ab initio} constant pressure extended molecular dynamics method with variable cell shape proposed by Wentzcovitch, Martins, and Price, we compute a lattice parameter {ital a} and a bond angle {alpha} for the rhombohedral Bravais lattice and compare it with experimental x-ray data. We obtain bond lengths for the mononuclear C{sub 8}H{sub 8} unit of basis atoms, as well as a density of states and heat of formation. {copyright} {ital 1998} {italmore » The American Physical Society}« less

Simple Model for Detonation Energy and Rate

NASA Astrophysics Data System (ADS)

Lauderbach, Lisa M.; Souers, P. Clark

2017-06-01

A simple model is used to derive the Eyring equation for the size effect and detonation rate, which depends on a constant energy density. The rate derived from detonation velocities is then converted into a rate constant to be used in a reactive flow model. The rate might be constant if the size effect curve is straight, but the rate constant will change with the radius of the sample and cannot be a constant. This is based on many careful cylinder tests have been run recently on LX-17 with inner copper diameters ranging from 12.7 to 101.6 mm. Copper wall velocities at scaled displacements of 6, 12.5 and 19 mm equate to values at relative volumes of 2.4, 4.4 and 7.0. At each point, the velocities from 25.4 to 101.6 mm are constant within error whereas the 12.7 mm velocities are lower. Using the updated Gurney model, the energy densities at the three larger sizes are also constant. Similar behavior has been seen in LX-14, LX-04, and an 83% RDX mix. A rough saturation has also been in old ANFO data for diameters of 101.6 mm and larger. Although the energy densities saturate, the detonation velocities continue to increase with size. These observations suggest that maximum energy density is a constant for a given explosive of a given density. The correlation of energy density with detonation velocity is not good because the latter depends on the total energy of the sample. This work performed under the auspices of the U. S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

A one-dimensional model for gas-solid heat transfer in pneumatic conveying

NASA Astrophysics Data System (ADS)

Smajstrla, Kody Wayne

A one-dimensional ODE model reduced from a two-fluid model of a higher dimensional order is developed to study dilute, two-phase (air and solid particles) flows with heat transfer in a horizontal pneumatic conveying pipe. Instead of using constant air properties (e.g., density, viscosity, thermal conductivity) evaluated at the initial flow temperature and pressure, this model uses an iteration approach to couple the air properties with flow pressure and temperature. Multiple studies comparing the use of constant or variable air density, viscosity, and thermal conductivity are conducted to study the impact of the changing properties to system performance. The results show that the fully constant property calculation will overestimate the results of the fully variable calculation by 11.4%, while the constant density with variable viscosity and thermal conductivity calculation resulted in an 8.7% overestimation, the constant viscosity with variable density and thermal conductivity overestimated by 2.7%, and the constant thermal conductivity with variable density and viscosity calculation resulted in a 1.2% underestimation. These results demonstrate that gas properties varying with gas temperature can have a significant impact on a conveying system and that the varying density accounts for the majority of that impact. The accuracy of the model is also validated by comparing the simulation results to the experimental values found in the literature.

Cubic and orthorhombic structures of aluminum hydride Al H3 predicted by a first-principles study

NASA Astrophysics Data System (ADS)

Ke, Xuezhi; Kuwabara, Akihide; Tanaka, Isao

2005-05-01

The most stable structure of aluminum hydride AlH3 is believed to be a hexagonal symmetry. However, using the density functional theory, we have identified two more stable structures for the AlH3 with the cubic and orthorhombic symmetries. Based on the quasiharmonic approximation, the cubic and orthorhombic AlH3 are almost degenerate when the zero-point energies are included. The geometric and electronic structures, the phonon, and the thermodynamic properties for the hexagonal, cubic, and orthorhombic AlH3 have been studied by means of density functional theory and direct ab initio force constant approach. The calculated electronic structures, phonon density of states, and thermodynamic functions [including S(T) and H(T)-H(0) ] for the three hydrides are similar. The results show that these three hydrides have negative enthalpies of formation, but positive free energies of formation. This conclusion is the same as that made by Wolverton for the hexagonal AlH3 [Phys. Rev. B 69, 144109 (2004)]. The thermodynamic properties indicate that the orthorhombic and cubic AlH3 should be more difficult to dissociate than the hexagonal AlH3 .

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Structuring in complex plasma for nonlinearly screened dust particles

NASA Astrophysics Data System (ADS)

Tsytovich, Vadim; Gusein-zade, Namik

2014-03-01

An explanation is proposed for the recently discovered effect of spontaneous dusty plasma structuring (and the appearance of compact dust structures) under conditions of nonlinear dust screening. Physical processes are considered that make homogenous dusty plasma universally unstable and lead to the appearance of structures. It is shown for the first time that the efficiency of structuring increases substantially in the presence of plasma flows caused by the charging of nonlinearly screened dust grains. General results are obtained for arbitrary nonlinear screening, and special attention is paid to the model of nonlinear screening often used since 1964. The growth rate of structuring instability is derived. It is shown that, in the case of nonlinear screening, the structuring has a threshold determined by the friction of grains against the neutral gas. The theoretically obtained threshold agrees with recent experimental observations. The dispersion relation for dusty plasma structuring is shown to be similar to the dispersion relation for gravitational instability with an effective gravitational constant. The effective dust attraction caused by this instability is shown to be collective, and the dependence of the effective gravitational constant on the dust-to-ion density ratio is found explicitly for the first time. It is demonstrated that the proposed method of calculation of dust attraction by using the effective gravitational constant is the most efficient and straightforward. Understanding of the role of nonlinear screening gives deeper physical grounds for the theoretical interpretation of the observed phenomenon of dust crystal formation in complex plasmas.

Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

NASA Astrophysics Data System (ADS)

Monir, M. El Amine.; Baltache, H.; Murtaza, G.; Khenata, R.; Ahmed, Waleed K.; Bouhemadou, A.; Omran, S. Bin; Seddik, T.

2015-01-01

Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 μB and the minor atomic magnetic moment on Zn and Se are generated.

On some properties of bone functional adaptation phenomenon useful in mechanical design.

PubMed

Nowak, Michał

2010-01-01

The paper discusses some unique properties of trabecular bone functional adaptation phenomenon, useful in mechanical design. On the basis of the biological process observations and the principle of constant strain energy density on the surface of the structure, the generic structural optimisation system has been developed. Such approach allows fulfilling mechanical theorem for the stiffest design, comprising the optimisations of size, shape and topology, using the concepts known from biomechanical studies. Also the biomimetic solution of multiple load problems is presented.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Crystal and molecular structures of 3-amino-4-hydroxy benzenesulfonamide and its hydrochloride: Quantum-chemical study of their tautomerism

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

Kovalchukova, O. V., E-mail: okovalchukova@mail.ru; Strashnova, S. B.; Romashkina, E. P.

2013-03-15

3-amino-4-hydroxy benzenesulfonamide and its hydrochloride have been isolated in the crystalline state. Their crystal and molecular structures are determined by X-ray diffraction. The equilibrium between neutral tautomeric forms of the 3-amino-4-hydroxy benzenesulfonamide molecule is studied within the approximation of density functional theory (B3LYP/aug-cc-pVDZ). The constants of acid-base equilibrium of 3-amino-4-hydroxy benzenesulfonamide are deter-mined using spectrophotometry.

Optimized dielectric properties of SrTiO3:Nb /SrTiO3 (001) films for high field effect charge densities

NASA Astrophysics Data System (ADS)

Cai, Xiuyu; Frisbie, C. Daniel; Leighton, C.

2006-12-01

The authors report the growth, structural and electrical characterizations of SrTiO3 films deposited on conductive SrTiO3:Nb (001) substrates by high pressure reactive rf magnetron sputtering. Optimized deposition parameters yield smooth epitaxial layers of high crystalline perfection with a room temperature dielectric constant ˜200 (for a thickness of 1150Å). The breakdown fields in SrTiO3:Nb /SrTiO3/Ag capacitors are consistent with induced charge densities >1×1014cm-2 for both holes and electrons, making these films ideal for high charge density field effect devices.

Electron-Hole Condensation in Semiconductors: Electrons and holes condense into freely moving liquid metallic droplets, a plasma phase with novel properties.

PubMed

Jeffries, C D

1975-09-19

In Ge and Si, and also in Ge-Si alloys (74), there is extensive evidence for the stable binding of electrons and holes into a cold plasma of constant density, which undergoes a phase separation. Liquid metallic drops 1 to 300 microm in size are formed, with lifetimes ranging from 0.1 to 600 microsec. For Ge a surprising amount is known: the phase diagram, the surface energy, the work function, the decay kinetics. Much less is known for Si. There is good agreement between theoretical and experimental values of the liquid density, the critical density, the critical temperature, and the binding energy. The stability of the liquid phase is strikingly dependent on band structure. The multivalley structure and mass anisotropy of Si, Ge, and Ge-Si, together with their indirect band gap, are no doubt responsible for the observed stability in these crystals. In the similar semiconductor gallium phosphide, drops have not yet been observed, most likely because the high impurity content traps the excitons. In gallium arsenide the existence of drops is controversial (75). Undoubtedly drops will be found to exist in other semiconductors, perhaps at even higher temperatures. This is an exciting field for the experimentalist; new phenomena are being rapidly discovered, usually before they are predicted. For the theorist, the electron-hole drop is of high intrinsic interest. It represents the first example of a quantum liquid of constant density in a periodic crystal lattice. A number of challenging experimental and theoretical problems remain.

Fluids density functional theory and initializing molecular dynamics simulations of block copolymers

NASA Astrophysics Data System (ADS)

Brown, Jonathan R.; Seo, Youngmi; Maula, Tiara Ann D.; Hall, Lisa M.

2016-03-01

Classical, fluids density functional theory (fDFT), which can predict the equilibrium density profiles of polymeric systems, and coarse-grained molecular dynamics (MD) simulations, which are often used to show both structure and dynamics of soft materials, can be implemented using very similar bead-based polymer models. We aim to use fDFT and MD in tandem to examine the same system from these two points of view and take advantage of the different features of each methodology. Additionally, the density profiles resulting from fDFT calculations can be used to initialize the MD simulations in a close to equilibrated structure, speeding up the simulations. Here, we show how this method can be applied to study microphase separated states of both typical diblock and tapered diblock copolymers in which there is a region with a gradient in composition placed between the pure blocks. Both methods, applied at constant pressure, predict a decrease in total density as segregation strength or the length of the tapered region is increased. The predictions for the density profiles from fDFT and MD are similar across materials with a wide range of interfacial widths.

Describing Temperature-Dependent Self-Diffusion Coefficients and Fluidity of 1- and 3-Alcohols with the Compensated Arrhenius Formalism.

PubMed

Fleshman, Allison M; Forsythe, Grant E; Petrowsky, Matt; Frech, Roger

2016-09-22

The location of the hydroxyl group in monohydroxy alcohols greatly affects the temperature dependence of the liquid structure due to hydrogen bonding. Temperature-dependent self-diffusion coefficients, fluidity (the inverse of viscosity), dielectric constant, and density have been measured for several 1-alcohols and 3-alcohols with varying alkyl chain lengths. The data are modeled using the compensated Arrhenius formalism (CAF). The CAF follows a modified transition state theory using an Arrhenius-like expression to describe the transport property, which consists of a Boltzmann factor containing an energy of activation, Ea, and an exponential prefactor containing the temperature-dependent solution dielectric constant, εs(T). Both 1- and 3-alcohols show the Ea of diffusion coefficients (approximately 43 kJ mol(-1)) is higher than the Ea of fluidity (approximately 35 kJ mol(-1)). The temperature dependence of the exponential prefactor in these associated liquids is explained using the dielectric constant and the Kirkwood-Frölich correlation factor, gk. It is argued that the dielectric constant must be used to account for the additional temperature dependence due to variations in the liquid structure (e.g., hydrogen bonding) for the CAF to accurately model the transport property.

Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

NASA Astrophysics Data System (ADS)

Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle; Wang, Bao-Tian

2017-12-01

We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other A O2 (A =U , Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other A O2 .

Zinc sorption to three gram-negative bacteria: combined titration, modeling, and EXAFS study.

PubMed

Guiné, V; Spadini, L; Sarret, G; Muris, M; Delolme, C; Gaudet, J P; Martins, J M F

2006-03-15

The acid-base and Zn sorption properties of three bacteria, Cupriavidus metallidurans CH34, Pseudomonas putida ATCC12633, and Escherichia coli K12DH5alpha, were investigated through an original combination of extended X-ray absorption fine structure (EXAFS) spectroscopy and equilibrium titration studies. Acid-base titration curves of the three strains were fitted with a model accounting for three conceptual reactive sites: an acidic (carboxyl and/or phosphodiester), a neutral (phosphomonoester), and a basic (amine and/or hydroxyl) group. Calculated proton and Zn equilibrium constants and site densities compare with literature data. The nature of Zn binding sites was studied by EXAFS spectroscopy. Phosphoester, carboxyl, and unexpectedly sulfhydryl ligands were identified. Their proportions depended on Zn loading and bacterial strain and were consistent with the titration results. These findings were compared to the structure and site density of the major cell wall components. It appeared that the cumulated theoretical site density of these structures (<2 Zn nm(-2)) was much lower than the total site density of the investigated strains (16-56 Zn nm(-2)). These results suggest a dominant role of extracellular polymeric substances in Zn retention processes, although Zn binding to inner cell components cannot be excluded.

Mechanical and Thermophysical Properties of Cubic Rock-Salt AlN Under High Pressure

NASA Astrophysics Data System (ADS)

Lebga, Noudjoud; Daoud, Salah; Sun, Xiao-Wei; Bioud, Nadhira; Latreche, Abdelhakim

2018-03-01

Density functional theory, density functional perturbation theory, and the Debye model have been used to investigate the structural, elastic, sound velocity, and thermodynamic properties of AlN with cubic rock-salt structure under high pressure, yielding the equilibrium structural parameters, equation of state, and elastic constants of this interesting material. The isotropic shear modulus, Pugh ratio, and Poisson's ratio were also investigated carefully. In addition, the longitudinal, transverse, and average elastic wave velocities, phonon contribution to the thermal conductivity, and interesting thermodynamic properties were predicted and analyzed in detail. The results demonstrate that the behavior of the elastic wave velocities under increasing hydrostatic pressure explains the hardening of the corresponding phonons. Based on the elastic stability criteria under pressure, it is found that AlN with cubic rock-salt structure is mechanically stable, even at pressures up to 100 GPa. Analysis of the Pugh ratio and Poisson's ratio revealed that AlN with cubic rock-salt structure behaves in brittle manner.

Nuclear magnetic and nuclear quadrupole resonance parameters of β-carboline derivatives calculated using density functional theory

NASA Astrophysics Data System (ADS)

Ahmadinejad, Neda; Tari, Mostafa Talebi

2017-04-01

A density functional theory (DFT) calculations using B3LYP/6-311++G( d,p) method were carried out to investigate the relative stability of the molecules of β-carboline derivatives such as harmaline, harmine, harmalol, harmane and norharmane. Calculated nuclear quadrupole resonance (NQR) parameters were used to determine the 14N nuclear quadrupole coupling constant χ, asymmetry parameter η and EFG tensor ( q zz ). For better understanding of the electronic structure of β-carboline derivatives, natural bond orbital (NBO) analysis, isotropic and anisotropic NMR chemical shieldings were calculated for 14N nuclei using GIAO method for the optimized structures. The NBO analysis shows that pyrrole ring nitrogen (N9) atom has greater tendency than pyridine ring nitrogen (N2) atom to participate in resonance interactions and aromaticity development in the all of these structures. The NMR and NQR parameters were studied in order to find the correlations between electronic structure and the structural stability of the studied molecules.

Numerical investigation of the spreading of self-excited stratified jets

NASA Technical Reports Server (NTRS)

Batcho, P. F.; Karniadakis, G. E.; Orszag, S. A.

1990-01-01

The structure and evolution of self-excited subsonic periodic arrays of jets of constant and variable density are studied using spectral-element direct numerical simulations. The governing equation of motion is presented, and a method based on spectral element discretizations appropriate for simulating arbitrarily complex geometry jets and large density variations for subsonic flows is developed. Variable density fields are found to be more unstable than the corresponding uniform density fields with much higher rms values; as a result, their spreading is also considerably larger. There is a dramatic increase in spreading after a few pairings occur. Findings presented for low and high side-momentum flux reveal a shifting of the origin of instability from the near-field to the far-field, respectively, and suggest possible routes of stabilization.

First-principles calculations of the structural, electronic, optical and thermal properties of the BNxAs1-x alloys

NASA Astrophysics Data System (ADS)

Hamioud, L.; Boumaza, A.; Touam, S.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.; Khenata, R.; Omran, S. Bin

2016-06-01

The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BNxAs1-x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu-Cohen generalised gradient approximation that is based on the optimisation of the total energy. For band structure calculations, both the Wu-Cohen generalised gradient approximation and the modified Becke-Johnson of the exchange-correlation energy and potential, respectively, are used. We investigated the effect of composition on the lattice constants, bulk modulus and band gap. Deviations of the lattice constants and the bulk modulus from the Vegard's law and the linear concentration dependence, respectively, were observed for the alloys where this result allows us to explain some specific behaviours in the electronic properties of the alloys. For the optical properties, the calculated refractive indices and the optical dielectric constants were found to vary nonlinearly with the N composition. Finally, the thermal effect on some of the macroscopic properties was predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.

Thermodynamic properties of PbTe, PbSe, and PbS: a first-principles study

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

Zhang, Yi; Ke, Xuezhi; Chen, Changfeng

2009-01-01

The recent discovery of novel lead chalcogenide-based thermoelectric materials has attracted great interest. These materials exhibit low thermal conductivity which is closely related to their lattice dynamics and thermodynamic properties. In this paper, we report a systematic study of electronic structures and lattice dynamics of the lead chalcogenides PbX (X=Te, Se, S) using first-principles density functional theory calculations and a direct force-constant method. We calculate the struc- tural parameters, elastic moduli, electronic band structures, dielectric constants, and Born effective charges. Moreover, we determine phonon dispersions, phonon density of states, and phonon softening modes in these materials. Based on the resultsmore » of these calculations, we further employ quasihar- monic approximation to calculate the heat capacity, internal energy, and vibrational entropy. The obtained results are in good agreement with experimental data. Lattice thermal conductivities are evaluated in terms of the Gruneisen parameters. The mode Gruneisen parameters are calculated to explain the anharmonicity in these materials. The effect of the spin-orbit interaction is found to be negligible in determining the thermodynamic properties of PbTe, PbSe, and PbS.« less

FP-LAPW calculations of equation of state and elastic properties of α and β phases of tungsten carbide at high pressure

NASA Astrophysics Data System (ADS)

Mishra, Vinayak; Chaturvedi, Shashank

2013-03-01

Tungsten carbide is used in high pressure devices therefore knowledge of its elastic properties and their pressure dependence is of utmost practical importance. In this paper we present first principles results of equation of state and elastic properties of α and β phases of tungsten carbide and compare our results with the available reported experimental results. These calculations have been performed using the FPLAPW method within the framework of density functional theory. Enthalpies of α and β phases of WC have been compared up to 350 GPa to investigate possibility of structural transformation. Density-dependent Grüneisen parameter has been deduced from P-V isotherm using the well-known Slater's formula. High pressure elastic constants of α and β phases of WC have been calculated by applying various distortions to the original crystal structure. The elastic properties such as bulk, shear and Young's moduli have been derived from the calculated elastic constants. Pressure-dependent longitudinal velocity, shear velocity, Debye temperature and melting temperature have been deduced from the elastic properties. These calculated properties are in good agreement with the available experimental results.

Calibration of the fine-structure constant of graphene by time-dependent density-functional theory

NASA Astrophysics Data System (ADS)

Sindona, A.; Pisarra, M.; Vacacela Gomez, C.; Riccardi, P.; Falcone, G.; Bellucci, S.

2017-11-01

One of the amazing properties of graphene is the ultrarelativistic behavior of its loosely bound electrons, mimicking massless fermions that move with a constant velocity, inversely proportional to a fine-structure constant αg of the order of unity. The effective interaction between these quasiparticles is, however, better controlled by the coupling parameter αg*=αg/ɛ , which accounts for the dynamic screening due to the complex permittivity ɛ of the many-valence electron system. This concept was introduced in a couple of previous studies [Reed et al., Science 330, 805 (2010) and Gan et al., Phys. Rev. B 93, 195150 (2016)], where inelastic x-ray scattering measurements on crystal graphite were converted into an experimentally derived form of αg* for graphene, over an energy-momentum region on the eV Å -1 scale. Here, an accurate theoretical framework is provided for αg*, using time-dependent density-functional theory in the random-phase approximation, with a cutoff in the interaction between excited electrons in graphene, which translates to an effective interlayer interaction in graphite. The predictions of the approach are in excellent agreement with the above-mentioned measurements, suggesting a calibration method to substantially improve the experimental derivation of αg*, which tends to a static limiting value of ˜0.14 . Thus, the ab initio calibration procedure outlined demonstrates the accuracy of perturbation expansion treatments for the two-dimensional gas of massless Dirac fermions in graphene, in parallel with quantum electrodynamics.

Cyanate ester-nanoparticle composites as multifunctional structural capacitors

NASA Astrophysics Data System (ADS)

De Leon, J. Eliseo

An important goal of engineering is to increase the energy density of electrical energy storage devices used to deliver power onboard mobile platforms. Equally important is the goal to reduce the overall mass of the vehicles transporting these devices to achieve increased fuel and cost efficiency. One approach to meeting both these objectives is to develop multifunctional systems that serve as both energy storage and load bearing structural devices. Multifunctional devices consist of constituents that individually perform a subset of the overall desired functions. However, the synergy achieved by the combination of each constituent's characteristics allows for system-level benefits that cannot be achieved by simply optimizing the separate subsystems. We investigated multifunctional systems consisting of light weight polymer matrix and high dielectric constant fillers to achieve these objectives. The monomer of bisphenol E cyanate ester exhibited excellent processing ability because of its low room temperature viscosity. Additionally, the fully cured thermoset demonstrated excellent thermal stability, specific strength and stiffness. Fillers, including multi-walled carbon nanotubes, nanometer scale barium titanate and nanometer scale calcium copper titanate, offer high dielectric constants that raised the effective dielectric constant of the polymer matrix composite. The combination of high epsilon'and high dielectric strength produce high energy density components exhibiting increased electrical energy storage. Mechanical (load bearing) improvements of the PMCs were attributed to covalently bonded nanometer and micrometer sized filler particles, as well as the continuous glass fiber, integrated into the resin systems which increased the structural characteristics of the cured composites. Breakdown voltage tests and dynamic mechanical analysis were employed to demonstrate that precise combinations of these constituents, under the proper processing conditions, can satisfy the needs presented by the aerospace industry and military forces.

Adjoint-based constant-mass partial derivatives

DOE PAGES

Favorite, Jeffrey A.

2017-09-01

In transport theory, adjoint-based partial derivatives with respect to mass density are constant-volume derivatives. Likewise, adjoint-based partial derivatives with respect to surface locations (i.e., internal interface locations and the outer system boundary) are constant-density derivatives. This study derives the constant-mass partial derivative of a response with respect to an internal interface location or the outer system boundary and the constant-mass partial derivative of a response with respect to the mass density of a region. Numerical results are given for a multiregion two-dimensional (r-z) cylinder for three very different responses: the uncollided gamma-ray flux at an external detector point, k effmore » of the system, and the total neutron leakage. Finally, results from the derived formulas compare extremely well with direct perturbation calculations.« less

Analysis of multi-layered films. [determining dye densities by applying a regression analysis to the spectral response of the composite transparency

NASA Technical Reports Server (NTRS)

Scarpace, F. L.; Voss, A. W.

1973-01-01

Dye densities of multi-layered films are determined by applying a regression analysis to the spectral response of the composite transparency. The amount of dye in each layer is determined by fitting the sum of the individual dye layer densities to the measured dye densities. From this, dye content constants are calculated. Methods of calculating equivalent exposures are discussed. Equivalent exposures are a constant amount of energy over a limited band-width that will give the same dye content constants as the real incident energy. Methods of using these equivalent exposures for analysis of photographic data are presented.

Electrical properties of radio-frequency sputtered HfO2 thin films for advanced CMOS technology

NASA Astrophysics Data System (ADS)

Sarkar, Pranab Kumar; Roy, Asim

2015-08-01

The Hafnium oxide (HfO2) high-k thin films have been deposited by radio frequency (rf) sputtering technique on p-type Si (100) substrate. The thickness, composition and phases of films in relation to annealing temperatures have been investigated by using cross sectional FE-SEM (Field Emission Scanning Electron Microscope) and grazing incidence x-ray diffraction (GI-XRD), respectively. GI-XRD analysis revealed that at annealing temperatures of 350°C, films phases change to crystalline from amorphous. The capacitance-voltage (C-V) and current-voltage (I-V) characteristics of the annealed HfO2 film have been studied employing Al/HfO2/p-Si metal-oxide-semiconductor (MOS) structures. The electrical properties such as dielectric constant, interface trap density and leakage current density have been also extracted from C-V and I-V Measurements. The value of dielectric constant, interface trap density and leakage current density of annealed HfO2 film is obtained as 23,7.57×1011eV-1 cm-2 and 2.7×10-5 Acm-2, respectively. In this work we also reported the influence of post deposition annealing onto the trapping properties of hafnium oxide and optimized conditions under which no charge trapping is observed into the dielectric stack.

Tautomeric transformation of temozolomide, their proton affinities and chemical reactivities: A theoretical approach.

PubMed

Sang-Aroon, Wichien; Ruangpornvisuti, Vithaya; Amornkitbamrung, Vittaya

2016-05-01

The gas-phase geometry optimizations of bare, mono- and dihydrated complexes of temozolomide isomers were carried out using density functional calculation at the M06-2X/6-31+G(d,p) level of the theory. The structures and protonation energies of protonated species of temozolomide are reported. Chemical indices of all isomers and protonated species are also reported. Energies, thermodynamic quantities, rate constants and equilibrium constants of tautomeric and rotameric transformations of all isomers I1↔TZM↔HIa↔HIb↔I2↔I3 in bare and hydrated systems were obtained. Copyright © 2016 Elsevier Inc. All rights reserved.

Electronic structure, mechanical and thermodynamic properties of BaPaO3 under pressure.

PubMed

Khandy, Shakeel Ahmad; Islam, Ishtihadah; Gupta, Dinesh C; Laref, Amel

2018-05-07

Density functional theory (DFT)-based investigations have been put forward on the elastic, mechanical, and thermo-dynamical properties of BaPaO 3 . The pressure dependence of electronic band structure and other physical properties has been carefully analyzed. The increase in Bulk modulus and decrease in lattice constant is seen on going from 0 to 30 GPa. The predicted lattice constants describe this material as anisotropic and ductile in nature at ambient conditions. Post-DFT calculations using quasi-harmonic Debye model are employed to envisage the pressure-dependent thermodynamic properties like Debye temperature, specific heat capacity, Grüneisen parameter, thermal expansion, etc. Also, the computed Debye temperature and melting temperature of BaPaO 3 at 0 K are 523 K and 1764.75 K, respectively.

Molecular dynamics study on glycolic acid in the physiological salt solution

NASA Astrophysics Data System (ADS)

Matsunaga, S.

2018-05-01

Molecular dynamics (MD) study on glycolic acid in the physiological salt solution has been performed, which is a model of a biofuel cell. The structure and charge distribution of glycolic acid in aqueous solution used in MD is beforehand optimized by Gaussian09 utilizing the density functional theory. MD is performed in the NTV constant condition, i.e. the number of particles, temperature, and volume of MD cell are definite. The structure difference of the glycolic acid and oxalic acid is detected by the water distribution around the molecules using the pair distribution functions, gij(r), and the frequency dependent diffusion coefficients, Di(ν). The anomalous dielectric constant of the solution, i.e. about 12 times larger than that of water, has been obtained, which may be attributed to the ion pair formation in the solution.

First principle investigation of structural and optical properties of cubic titanium dioxide

NASA Astrophysics Data System (ADS)

Dash, Debashish; Chaudhury, Saurabh; Tripathy, Susanta K.

2018-05-01

This paper presents an analysis of structural and optical properties of cubic titanium dioxide (TiO2) using Orthogonalzed Linear Combinations of Atomic Orbitals (OLCAO) basis set under the framework of Density Functional Theory (DFT). The structural property, specially the lattice constant `a' and the optical properties such as refractive index, extinction coefficient, and reflectivity are investigated and discussed in the energy range of 0-16 eV. Further, the results have compared with previous theoretical as well as with experimental results. It was found that DFT based simulation results are approximation to experimental results.

The Observed Properties of Liquid Helium at the Saturated Vapor Pressure

NASA Astrophysics Data System (ADS)

Donnelly, Russell J.; Barenghi, Carlo F.

1998-11-01

The equilibrium and transport properties of liquid 4He are deduced from experimental observations at the saturated vapor pressure. In each case, the bibliography lists all known measurements. Quantities reported here include density, thermal expansion coefficient, dielectric constant, superfluid and normal fluid densities, first, second, third, and fourth sound velocities, specific heat, enthalpy, entropy, surface tension, ion mobilities, mutual friction, viscosity and kinematic viscosity, dispersion curve, structure factor, thermal conductivity, latent heat, saturated vapor pressure, thermal diffusivity and Prandtl number of helium I, and displacement length and vortex core parameter in helium II.

Cr2O3 nanoparticles: Advanced electrode materials for high performance pseudocapacitors

NASA Astrophysics Data System (ADS)

Babu, I. Manohara; William, J. Johnson; Muralidharan, G.

2017-05-01

Cr2O3 nanoparticles have been synthesized via simple and facile microwave irradiation method. The structural, morphological and electrochemical performances of Cr2O3 nanoparticles have been studied. Electrochemical analysis indicates the Cr2O3 electrodes to be good pseudocapacitor material with a specific capacitance (122 F g-1 at a constant current of 1 A g-1), high energy density (6.08 W h kg-1), large power density (218.98 W kg-1). These results allow us to state with confidence that new class of electrode materials with good electrochemical performance has been identified.

Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

NASA Astrophysics Data System (ADS)

Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.

2018-05-01

The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound which crystallize in cubic (MgCu2-type) structure have been investigated using ab-initio full potential linearized augmented plane wave (FP- LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for this compound which obeys the stability criteria for cubic system.

Femtosecond laser-induced periodic structure adjustments based on electron dynamics control: from subwavelength ripples to double-grating structures.

PubMed

Shi, Xuesong; Jiang, Lan; Li, Xin; Wang, Sumei; Yuan, Yanping; Lu, Yongfeng

2013-10-01

This study proposes a method for adjusting subwavelength ripple periods and the corresponding double-grating structures formed on fused silica by designing femtosecond laser pulse trains based on localized transient electron density control. Four near-constant period ranges of 190-490 nm of ripples perpendicular to the polarization are obtained by designing pulse trains to excite and modulate the surface plasmon waves. In the period range of 350-490 nm, the double-grating structure is fabricated in one step, which is probably attributable to the grating-assisted enhanced energy deposition and subsequent thermal effects.

Electronic structure and optical properties of GdNi2Mnx compounds

NASA Astrophysics Data System (ADS)

Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gaviko, V. S.

2018-02-01

The electronic structure and optical properties of GdNi2Mnx compounds (x = 0, 0.4, 0.6) were investigated. Spin-polarized electronic structure calculations were performed in the approximation of local electron spin density corrected for strong electron correlations using the LSDA+U method. The changes in the magnetic moments and exchange interactions in GdNi2Mnx (x = 0, 0.4, 0.6) governing the increase in the Curie temperature with manganese concentration were determined. The optical constants of the compounds were measured by the ellipsometric method in the wide spectral range of 0.22-15 μm. The peculiarities of the evolution of the frequency dependences of optical conductivity with a change in the manganese content were revealed. Based on the calculated densities of electron states, the behavior of these dispersion curves in the region of interband absorption of light was discussed. The concentration dependences of several electronic characteristics were determined.

Correlations Between the Cosmic X-Ray and Microwave Backgrounds: Constraints on a Cosmological Constant

NASA Technical Reports Server (NTRS)

Boughn, S. P.; Crittenden, R. G.; Turok, N. G.

1998-01-01

In universes with significant curvature or cosmological constant, cosmic microwave background (CMB) anisotropies are created very recently via the Rees-Sciama or integrated Sachs-Wolfe effects. This causes the CMB anisotropies to become partially correlated with the local matter density (z less than 4). We examine the prospects of using the hard (2- 10 keV) X-ray background as a probe of the local density and the measured correlation between the HEAO1 A2 X-ray survey and the 4-year COBE-DMR map to obtain a constraint on the cosmological constant. The 95% confidence level upper limit on the cosmological constant is OMega(sub Lambda) less than or equal to 0.5, assuming that the observed fluctuations in the X-ray map result entirely from large scale structure. (This would also imply that the X-rays trace matter with a bias factor of b(sub x) approx. = 5.6 Omega(sub m, sup 0.53)). This bound is weakened considerably if a large portion of the X-ray fluctuations arise from Poisson noise from unresolved sources. For example, if one assumes that the X-ray bias is b(sub x) = 2, then the 95% confidence level upper limit is weaker, Omega(sub Lambda) less than or equal to 0.7. More stringent limits should be attainable with data from the next generation of CMB and X-ray background maps.

Solid-state diffusion in amorphous zirconolite

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

Yang, C.; Dove, M. T.; Trachenko, K.

2014-11-14

We discuss how structural disorder and amorphization affect solid-state diffusion, and consider zirconolite as a currently important case study. By performing extensive molecular dynamics simulations, we disentangle the effects of amorphization and density, and show that a profound increase of solid-state diffusion takes place as a result of amorphization. Importantly, this can take place at the same density as in the crystal, representing an interesting general insight regarding solid-state diffusion. We find that decreasing the density in the amorphous system increases pre-factors of diffusion constants, but does not change the activation energy in the density range considered. We also findmore » that atomic species in zirconolite are affected differently by amorphization and density change. Our microscopic insights are relevant for understanding how solid-state diffusion changes due to disorder and for building predictive models of operation of materials to be used to encapsulate nuclear waste.« less

CuPc/Au(1 1 0): Determination of the azimuthal alignment by a combination of angle-resolved photoemission and density functional theory

PubMed Central

Lüftner, Daniel; Milko, Matus; Huppmann, Sophia; Scholz, Markus; Ngyuen, Nam; Wießner, Michael; Schöll, Achim; Reinert, Friedrich; Puschnig, Peter

2014-01-01

Here we report on a combined experimental and theoretical study on the structural and electronic properties of a monolayer of Copper-Phthalocyanine (CuPc) on the Au(1 1 0) surface. Low-energy electron diffraction reveals a commensurate overlayer unit cell containing one adsorbate species. The azimuthal alignment of the CuPc molecule is revealed by comparing experimental constant binding energy (kxky)-maps using angle-resolved photoelectron spectroscopy with theoretical momentum maps of the free molecule's highest occupied molecular orbital (HOMO). This structural information is confirmed by total energy calculations within the framework of van-der-Waals corrected density functional theory. The electronic structure is further analyzed by computing the molecule-projected density of states, using both a semi-local and a hybrid exchange-correlation functional. In agreement with experiment, the HOMO is located about 1.2 eV below the Fermi-level, while there is no significant charge transfer into the molecule and the CuPc LUMO remains unoccupied on the Au(1 1 0) surface. PMID:25284953

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

PubMed

Bandura, A V; Sofo, J O; Kubicki, J D

2006-04-27

Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO2-H2O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

Affinity capillary electrophoresis and density functional theory study of noncovalent interactions of cyclic peptide [Gly6 ]-antamanide with small cations.

PubMed

Pangavhane, Sachin; Böhm, Stanislav; Makrlík, Emanuel; Ruzza, Paolo; Kašička, Václav

2017-08-01

ACE and density functional theory were employed to study the noncovalent interactions of cyclic decapeptide glycine-6-antamanide ([Gly 6 ]AA), synthetic derivative of native antamanide (AA) peptide from the deadly poisonous fungus Amanita phalloides, with small cations (Li + , Rb + , Cs + , NH 4 + , and Ca 2+ ) in methanol. The strength of these interactions was quantified by the apparent stability constants of the appropriate complexes determined by ACE. The stability constants were calculated using the nonlinear regression analysis of the dependence of the effective electrophoretic mobility of [Gly 6 ]AA on the concentration of the above ions in the BGE (methanolic solution of 20 mM chloroacetic acid, 10 mM Tris, pH MeOH 7.8, containing 0-70 mM concentrations of the above ions added in the form of chlorides). Prior to stability constant calculation, the effective mobilities measured at actual temperature inside the capillary and at variable ionic strength of the BGEs were corrected to the values corresponding to the reference temperature of 25°C and to the constant ionic strength of 10 mM. From the above ions, Rb + and Cs + cations interacted weakly with [Gly 6 ]AA but no interactions of [Gly 6 ]AA with univalent Li + and NH 4 + ions and divalent Ca 2+ ion were observed. The apparent stability constants of [Gly 6 ]AA-Rb + and [Gly 6 ]AA-Cs + complexes were found to be equal to 13 ± 4 and 22 ± 3 L/mol, respectively. The structural characteristics of these complexes, such as position of the Rb + and Cs + ions in the cavity of the [Gly 6 ]AA molecule and the interatomic distances within these complexes, were obtained by the density functional theory calculations. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ab-initio study of C15-type Laves phase superconductor LaRu2

NASA Astrophysics Data System (ADS)

Kholil, Md. Ibrahim; Islam, Md. Shahinur; Rahman, Md. Atikur

2017-01-01

Structural, elastic, electronic, optical, thermodynamic, and superconducting properties of the Laves phase superconductor LaRu2 with Tc 1.63 K were investigated using the first-principles calculations for the first time. The corresponding evaluated structural parameters are in good agreement with the available theoretical values. The different elastic properties like as, elastic constants, bulk modulus B, shear modulus G, Young's modulus E, and Poisson ratio ν were calculated using the Voigt-Reuss-Hill approximation. The ductility nature appears in both values of Cauchy pressure and Pugh's ratio. The band structure and Cauchy pressure shows that the material behaves metallic nature. The calculated total density of state is 6.80 (electrons/eV) of LaRu2. The optical properties such as reflectivity, absorption spectrum, refractive index, dielectric function, conductivity, and energy loss spectrum are also calculated. The photoconductivity reveals the metallic nature of LaRu2 and absorption coefficient is good in the infrared region. The evaluated density and Debye temperature are 9.55 gm/cm3 and 110.51 K, respectively. In addition, the study of thermodynamic properties like as minimum thermal conductivity, melting temperature, and Dulong-Petit limit are 0.26 (Wm-1 K-1), 1,471.65 K, and 74.80 (J/mole K), respectively. Finally, the investigated electron-phonon coupling constant is 0.66 of LaRu2 superconductor.

Ab initio investigation of the structural and electronic properties of the MgFBrxCl1-x quaternary alloy

NASA Astrophysics Data System (ADS)

Mokhtari, Ali; Alidoosti, Mohammad

2014-11-01

In the present work, we have performed first principles calculations to study the structural and electronic properties of the MgFBrxCl1-x quaternary alloys using the pseudo-potential plane wave approach within the framework of density functional theory. By using the optimized initial parameters, we have obtained the physical quantities such as equilibrium lattice constants a and c, cohesive energy and band gap and then fitted the results by a quadratic expression for all x compositions. The results of bulk modulus exhibit nearly linear concentration dependence (LCD) but other quantities show nonlinear dependence. Finally, we have calculated the total and angular momentum decomposed (partial) density of states and determined the contributions of different orbitals of each atoms.

Structural and thermal properties of vanadium tellurite glasses

NASA Astrophysics Data System (ADS)

Kaur, Rajinder; Kaur, Ramandeep; Khanna, Atul; González, Fernando

2018-04-01

V2O5-TeO2 glasses containing 10 to 50 mol% V2O5 were prepared by melt quenching and characterized by X-ray diffraction (XRD), density, Differential Scanning Calorimetry (DSC) and Raman studies.XRD confirmed the amorphous nature of vanadium tellurite samples. The density of the glasses decreases and the molar volume increases on increasing the concentration of V2O5. The thermal properties, such as glass transition temperature Tg, crystallization temperature Tc, and the melting temperature Tm were measured. Tg decreases from a value of 288°C to 232°C. The changes in Tg were correlated with the number of bonds per unit volume, and the average stretching force constant. Raman spectra were used to elucidate the short-range structure of vanadium tellurite glasses.

Ab-initio calculations of the Ruddlesden Popper phases CaMnO3, CaO(CaMnO3) and CaO(CaMnO3)2

NASA Astrophysics Data System (ADS)

Cardoso, C.; Borges, R. P.; Gasche, T.; Godinho, M.

2008-01-01

The present work reports ab-initio density functional theory calculations for the Ruddlesden-Popper phase CaO(CaMnO3)n compounds. In order to study the evolution of the properties with the number of perovskite layers, a detailed analysis of the densities of states calculated for each compound and for several magnetic configurations was performed. The effect of distortions of the crystal structure on the magnetic ground state is also analysed and the exchange constants and transition temperatures are calculated for the three compounds using a mean field model. The calculated magnetic ground state structures and magnetic moments are in good agreement with experimental results and previous calculations.

A Study of Terrain Reductions, Density Anomalies and Geophysical Inversion Methods in Gravity Field Modelling

DTIC Science & Technology

1984-04-01

5.15) where a is a positive constant and 11 IIH the Hilbert space norm associated with the chosen covariance function K. The constant a is arbitrary...Density Anomalies 14 5. Unknown Densities - Geophysical Inversion 16 6. Density Modelling Using Rectangular Prisms 24 6.1 Space Domain 24 6.2 Frequency...theory: to calculate the gravity potential and its derivatives in space due to 6 • given density distributions. When the prime interest is in "external

Structural, dielectric and impedance spectroscopy studies in Co doped La0.7Te0.3MnO3

NASA Astrophysics Data System (ADS)

Uthaman, Bhagya; Revathy, R.; Job, Rojerce Brown; Varma, Manoj Raama

2018-05-01

The effect of cobalt doping on the structural and dielectric properties of the electron-doped manganite La0.7Te0.3Mn1-xCoxO3 (x=0, 0.1, 0.3 and 0.5) has been investigated. Cobalt substitution induces a structural transition from rhombohedral structure (R-3 c space group) to orthorhombic structure (Pbnm space group). It is observed that, dielectric constant decreases with Co concentration which could be due to suppression of double exchange (DE) interaction between Mn2+ and Mn3+. Also, the effect of the grain and grain boundary density on the dielectric response is studied using Cole-Cole plots.

Observation of a Moderate Strength Interaction of Hydrogen with a Coinage Metal Halide: the Rotational Spectrum and Structure of the {p}{-H}_2{-CuCl} and {o}{-H}_2{-CuCl} Complexes

NASA Astrophysics Data System (ADS)

Pickett, Herbert M.; Obenchain, Daniel A.; Grubbs, G. S. Grubbs, Ii; Novick, Stewart E.

2013-06-01

Rotational transitions of the p-H_2-CuCl and o-H_2-CuCl have been observed on a laser ablation equipped FTMW cavity instrument. Computational studies preformed using the APFD density functional and MP2 level of theory were used to predict the structure of the p-H_2-CuCl. Measurements from the J=1-0 to the J=3-2 transitions were used to determine the rotational constants, centrifugal distortion constants, and quadrupole coupling constants for multiple isotopologues of the p-H_2-CuCl species. Similar constants, including spin-spin coupling constants, have also been determined for the o-H_2-CuCl species for the J=2-1 and the J=3-2 transitions. The eQq of the copper in p-H_2-^{63}Cu^{35}Cl was found to be 52.058(2) MHz, a change from the monomer ^{63}Cu^{35}Cl value of 16.1712(24) MHz. A. Austin, G. A. Petersson, M. J. Frisch, F. J. Dobek, G. Scalmani, and K. J. Throssell. Chem. Theor. Comp. 8 (2012) 4989. K. D. Hensel, C. Styger, W. Jager, A. J. Merer, and M. C. L. Gerry, J. Chem. Phys. 99(1993) 3320.

First-principles study on the structural, elastic and electronic properties of Ti4N3 and Ti6N5 under high pressure

NASA Astrophysics Data System (ADS)

Yang, Ruike; Chai, Bao; Zhu, Chuanshuai; Wei, Qun; Du, Zheng

2017-12-01

The structural, elastic and electronic properties of Ti4N3 and Ti6N5 have been systematically studied by first-principles calculations based on density functional theory (DFT) with generalized gradient approximation (GGA) and local density approximation (LDA). Basic physical properties for Ti4N3 and Ti6N5, such as the lattice constants, the bulk modulus, shear modulus, and elastic constants are calculated. The results show that Ti4N3 and Ti6N5 are mechanically stable under ambient pressure. The phonon dispersion spectra are researched throughout the Brillouin zone via the linear response approach as implemented in the CASTEP code, which indicate the optimized structures are stable dynamically. The Young’s modulus E and Poisson’s ratios ν are also determined within the framework of the Voigt-Reuss-Hill approximation. The analyses show that Ti4N3 is more ductile than Ti6N5 at the same pressure and ductility increases as the pressure increases. Moreover, the anisotropies of the Ti4N3 and Ti6N5 are discussed by the Young’s modulus at different directions, and the results indicate that the anisotropy of the two Ti-N compounds is obvious. The total density of states (TDOS) and partial density of states (PDOS) show that the TDOS of TiN, Ti4N3 and Ti6N5 originate mainly from Ti “d” and N “p” states. The results show that Ti4N3 and Ti6N5 present semimetal character. Pressure makes the level range of DOS significantly extended, for TiN, Ti4N3 and Ti6N5. The TDOS decreases with the pressure rise, at Fermi level.

Dark matter and cosmology

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

Schramm, D.N.

1992-03-01

The cosmological dark matter problem is reviewed. The Big Bang Nucleosynthesis constraints on the baryon density are compared with the densities implied by visible matter, dark halos, dynamics of clusters, gravitational lenses, large-scale velocity flows, and the {Omega} = 1 flatness/inflation argument. It is shown that (1) the majority of baryons are dark; and (2) non-baryonic dark matter is probably required on large scales. It is also noted that halo dark matter could be either baryonic or non-baryonic. Descrimination between ``cold`` and ``hot`` non-baryonic candidates is shown to depend on the assumed ``seeds`` that stimulate structure formation. Gaussian density fluctuations,more » such as those induced by quantum fluctuations, favor cold dark matter, whereas topological defects such as strings, textures or domain walls may work equally or better with hot dark matter. A possible connection between cold dark matter, globular cluster ages and the Hubble constant is mentioned. Recent large-scale structure measurements, coupled with microwave anisotropy limits, are shown to raise some questions for the previously favored density fluctuation picture. Accelerator and underground limits on dark matter candidates are also reviewed.« less

Dark matter and cosmology

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

Schramm, D.N.

1992-03-01

The cosmological dark matter problem is reviewed. The Big Bang Nucleosynthesis constraints on the baryon density are compared with the densities implied by visible matter, dark halos, dynamics of clusters, gravitational lenses, large-scale velocity flows, and the {Omega} = 1 flatness/inflation argument. It is shown that (1) the majority of baryons are dark; and (2) non-baryonic dark matter is probably required on large scales. It is also noted that halo dark matter could be either baryonic or non-baryonic. Descrimination between cold'' and hot'' non-baryonic candidates is shown to depend on the assumed seeds'' that stimulate structure formation. Gaussian density fluctuations,more » such as those induced by quantum fluctuations, favor cold dark matter, whereas topological defects such as strings, textures or domain walls may work equally or better with hot dark matter. A possible connection between cold dark matter, globular cluster ages and the Hubble constant is mentioned. Recent large-scale structure measurements, coupled with microwave anisotropy limits, are shown to raise some questions for the previously favored density fluctuation picture. Accelerator and underground limits on dark matter candidates are also reviewed.« less

Dark matter and cosmology

NASA Astrophysics Data System (ADS)

Schramm, David N.

1992-07-01

The cosmological dark matter problem is reviewed. The Big Bang Nucleosynthesis constraints on the baryon density are compared with the densities implied by visible matter, dark halos, dynamics of clusters, gravitational lenses, large-scale velocity flows, and the Ω = 1 flatness/inflation argument. It is shown that (1) the majority of baryons are dark; and (2) non-baryonic dark matter is probably required on large scales. It is also noted that halo dark matter could be either baryonic or non-baryonic. Descrimination between ``cold'' and ``hot'' non-baryonic candidates is shown to depend on the assumed ``seeds'' that stimulate structure formation. Gaussian density fluctuations, such as those induced by quantum fluctuations, favor cold dark matter, whereas topological defects such as strings, textures or domain walls may work equally or better with hot dark matter. A possible connection between cold dark matter, globular cluster ages and the Hubble constant is mentioned. Recent large-scale structure measurements, coupled with microwave anisotropy limits, are shown to raise some questions for the previously favored density fluctuation picture. Accelerator and underground limits on dark matter candidates are also reviewed.

Dark matter and cosmology

NASA Astrophysics Data System (ADS)

Schramm, D. N.

1992-03-01

The cosmological dark matter problem is reviewed. The Big Bang nucleosynthesis constraints on the baryon density are compared with the densities implied by visible matter, dark halos, dynamics of clusters, gravitational lenses, large-scale velocity flows, and the omega = 1 flatness/inflation argument. It is shown that (1) the majority of baryons are dark; and (2) non-baryonic dark matter is probably required on large scales. It is also noted that halo dark matter could be either baryonic or non-baryonic. Descrimination between 'cold' and 'hot' non-baryonic candidates is shown to depend on the assumed 'seeds' that stimulate structure formation. Gaussian density fluctuations, such as those induced by quantum fluctuations, favor cold dark matter, whereas topological defects such as strings, textures or domain walls may work equally or better with hot dark matter. A possible connection between cold dark matter, globular cluster ages, and the Hubble constant is mentioned. Recent large-scale structure measurements, coupled with microwave anisotropy limits, are shown to raise some questions for the previously favored density fluctuation picture. Accelerator and underground limits on dark matter candidates are also reviewed.

Diffusion in liquid Germanium using ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Kulkarni, R. V.; Aulbur, W. G.; Stroud, D.

1996-03-01

We describe the results of calculations of the self-diffusion constant of liquid Ge over a range of temperatures. The calculations are carried out using an ab initio molecular dynamics scheme which combines an LDA model for the electronic structure with the Bachelet-Hamann-Schlüter norm-conserving pseudopotentials^1. The energies associated with electronic degrees of freedom are minimized using the Williams-Soler algorithm, and ionic moves are carried out using the Verlet algorithm. We use an energy cutoff of 10 Ry, which is sufficient to give results for the lattice constant and bulk modulus of crystalline Ge to within 1% and 12% of experiment. The program output includes not only the self-diffusion constant but also the structure factor, electronic density of states, and low-frequency electrical conductivity. We will compare our results with other ab initio and semi-empirical calculations, and discuss extension to impurity diffusion. ^1 We use the ab initio molecular dynamics code fhi94md, developed at 1cm the Fritz-Haber Institute, Berlin. ^2 Work supported by NASA, Grant NAG3-1437.

Gravitational lensing effects in a time-variable cosmological 'constant' cosmology

NASA Technical Reports Server (NTRS)

Ratra, Bharat; Quillen, Alice

1992-01-01

A scalar field phi with a potential V(phi) varies as phi exp -alpha(alpha is greater than 0) has an energy density, behaving like that of a time-variable cosmological 'constant', that redshifts less rapidly than the energy densities of radiation and matter, and so might contribute significantly to the present energy density. We compute, in this spatially flat cosmology, the gravitational lensing optical depth, and the expected lens redshift distribution for fixed source redshift. We find, for the values of alpha of about 4 and baryonic density parameter Omega of about 0.2 consistent with the classical cosmological tests, that the optical depth is significantly smaller than that in a constant-Lambda model with the same Omega. We also find that the redshift of the maximum of the lens distribution falls between that in the constant-Lambda model and that in the Einstein-de Sitter model.

Structural, Electronic and Dynamical Properties of Curium Monopnictides: Density Functional Calculations

NASA Astrophysics Data System (ADS)

Roondhe, Basant; Upadhyay, Deepak; Som, Narayan; Pillai, Sharad B.; Shinde, Satyam; Jha, Prafulla K.

2017-03-01

The structural, electronic, dynamical and thermodynamical properties of CmX (X = N, P, As, Sb, and Bi) compounds are studied using first principles calculations within density functional theory. The Perdew-Burke-Ernzerhof spin polarized generalized gradient approximation and Perdew-Wang (PW) spin polarized local density approximation as the exchange correlational functionals are used in these calculations. There is a good agreement between the present and previously reported data. The calculated electronic density of states suggests that the curium monopnictides are metallic in nature, which is consistent with earlier studies. The significant values of magnetic moment suggest their magnetic nature. The phonon dispersion curves and phonon density of states are also calculated, which depict the dynamical stability of these compounds. There is a significant separation between the optical and acoustical phonon branches. The temperature dependence of the thermodynamical functions are also calculated and discussed. Internal energy and vibrational contribution to the Helmholtz free energy increases and decreases, respectively, with temperature. The entropy increases with temperature. The specific heat at constant volume and Debye temperature obey Debye theory. The temperature variation of the considered thermodynamical functions is in line with those of other crystalline solids.

Tailoring charge density and hydrogen bonding of imidazolium copolymers for efficient gene delivery.

PubMed

Allen, Michael H; Green, Matthew D; Getaneh, Hiwote K; Miller, Kevin M; Long, Timothy E

2011-06-13

Conventional free radical polymerization with subsequent postpolymerization modification afforded imidazolium copolymers with controlled charge density and side chain hydroxyl number. Novel imidazolium-containing copolymers where each permanent cation contained one or two adjacent hydroxyls allowed precise structure-transfection efficiency studies. The degree of polymerization was identical for all copolymers to eliminate the influence of molecular weight on transfection efficiency. DNA binding, cytotoxicity, and in vitro gene transfection in African green monkey COS-7 cells revealed structure-property-transfection relationships for the copolymers. DNA gel shift assays indicated that higher charge densities and hydroxyl concentrations increased DNA binding. As the charge density of the copolymers increased, toxicity of the copolymers also increased; however, as hydroxyl concentration increased, cytotoxicity remained constant. Changing both charge density and hydroxyl levels in a systematic fashion revealed a dramatic influence on transfection efficiency. Dynamic light scattering of the polyplexes, which were composed of copolymer concentrations required for the highest luciferase expression, showed an intermediate DNA-copolymer binding affinity. Our studies supported the conclusion that cationic copolymer binding affinity significantly impacts overall transfection efficiency of DNA delivery vehicles, and the incorporation of hydroxyl sites offers a less toxic and effective alternative to more conventional highly charged copolymers.

Substantial enhancement of energy storage capability in polymer nanocomposites by encapsulation of BaTiO3 NWs with variable shell thickness.

PubMed

Wang, Guanyao; Huang, Yanhui; Wang, Yuxin; Jiang, Pingkai; Huang, Xingyi

2017-08-09

Dielectric polymer nanocomposites have received keen interest due to their potential application in energy storage. Nevertheless, the large contrast in dielectric constant between the polymer and nanofillers usually results in a significant decrease of breakdown strength of the nanocomposites, which is unfavorable for enhancing energy storage capability. Herein, BaTiO 3 nanowires (NWs) encapsulated by TiO 2 shells of variable thickness were utilized to fabricate dielectric polymer nanocomposites. Compared with nanocomposites with bare BaTiO 3 NWs, significantly enhanced energy storage capability was achieved for nanocomposites with TiO 2 encapsulated BaTiO 3 NWs. For instance, an ultrahigh energy density of 9.53 J cm -3 at 440 MV m -1 could be obtained for nanocomposites comprising core-shell structured nanowires, much higher than that of nanocomposites with 5 wt% raw ones (5.60 J cm -3 at 360 MV m -1 ). The discharged energy density of the proposed nanocomposites with 5 wt% mTiO 2 @BaTiO 3 -1 NWs at 440 MV m -1 seems to rival or exceed those of some previously reported nanocomposites (mostly comprising core-shell structured nanofillers). More notably, this study revealed that the energy storage capability of the nanocomposites can be tailored by the TiO 2 shell thickness. Finite element simulations were employed to analyze the electric field distribution in the nanocomposites. The enhanced energy storage capability should be mainly attributed to the smoother gradient of dielectric constant between the nanofillers and polymer matrix, which alleviated the electric field concentration and leakage current in the polymer matrix. The methods and results herein offer a feasible approach to construct high-energy-density polymer nanocomposites with core-shell structured nanowires.

Electronic structure, magnetism, and exchange integrals in transition-metal oxides: Role of the spin polarization of the functional in DFT+U calculations

NASA Astrophysics Data System (ADS)

Keshavarz, Samara; Schött, Johan; Millis, Andrew J.; Kvashnin, Yaroslav O.

2018-05-01

Density functional theory augmented with Hubbard-U corrections (DFT+U ) is currently one of the most widely used methods for first-principles electronic structure modeling of insulating transition-metal oxides (TMOs). Since U is relatively large compared to bandwidths, the magnetic excitations in TMOs are expected to be well described by a Heisenberg model. However, in practice the calculated exchange parameters Ji j depend on the magnetic configuration from which they are extracted and on the functional used to compute them. In this work we investigate how the spin polarization dependence of the underlying exchange-correlation functional influences the calculated magnetic exchange constants of TMOs. We perform a systematic study of the predictions of calculations based on the local density approximation plus U (LDA+U ) and the local spin density approximation plus U (LSDA+U ) for the electronic structures, total energies, and magnetic exchange interactions Ji j extracted from ferromagnetic (FM) and antiferromagnetic (AFM) configurations of several transition-metal oxide materials. We report that for realistic choices of Hubbard U and Hund's J parameters, LSDA+U and LDA+U calculations result in different values of the magnetic exchange constants and band gap. The dependence of the band gap on the magnetic configuration is stronger in LDA+U than in LSDA+U and we argue that this is the main reason why the configuration dependence of Ji j is found to be systematically more pronounced in LDA+U than in LSDA+U calculations. We report a very good correspondence between the computed total energies and the parametrized Heisenberg model for LDA+U calculations, but not for LSDA+U , suggesting that LDA+U is a more appropriate method for estimating exchange interactions.

Nonrelativistic grey S n -transport radiative-shock solutions

DOE PAGES

Ferguson, J. M.; Morel, J. E.; Lowrie, R. B.

2017-06-01

We present semi-analytic radiative-shock solutions in which grey Sn-transport is used to model the radiation, and we include both constant cross sections and cross sections that depend on temperature and density. These new solutions solve for a variable Eddington factor (VEF) across the shock domain, which allows for interesting physics not seen before in radiative-shock solutions. Comparisons are made with the grey nonequilibrium-diffusion radiative-shock solutions of Lowrie and Edwards [1], which assumed that the Eddington factor is constant across the shock domain. It is our experience that the local Mach number is monotonic when producing nonequilibrium-diffusion solutions, but that thismore » monotonicity may disappear while integrating the precursor region to produce Sn-transport solutions. For temperature- and density-dependent cross sections we show evidence of a spike in the VEF in the far upstream portion of the radiative-shock precursor. We show evidence of an adaptation zone in the precursor region, adjacent to the embedded hydrodynamic shock, as conjectured by Drake [2, 3], and also confirm his expectation that the precursor temperatures adjacent to the Zel’dovich spike take values that are greater than the downstream post-shock equilibrium temperature. We also show evidence that the radiation energy density can be nonmonotonic under the Zel’dovich spike, which is indicative of anti-diffusive radiation flow as predicted by McClarren and Drake [4]. We compare the angle dependence of the radiation flow for the Sn-transport and nonequilibriumdiffusion radiation solutions, and show that there are considerable differences in the radiation flow between these models across the shock structure. Lastly, we analyze the radiation flow to understand the cause of the adaptation zone, as well as the structure of the Sn-transport radiation-intensity solutions across the shock structure.« less

Nonrelativistic grey S n -transport radiative-shock solutions

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

Ferguson, J. M.; Morel, J. E.; Lowrie, R. B.

We present semi-analytic radiative-shock solutions in which grey Sn-transport is used to model the radiation, and we include both constant cross sections and cross sections that depend on temperature and density. These new solutions solve for a variable Eddington factor (VEF) across the shock domain, which allows for interesting physics not seen before in radiative-shock solutions. Comparisons are made with the grey nonequilibrium-diffusion radiative-shock solutions of Lowrie and Edwards [1], which assumed that the Eddington factor is constant across the shock domain. It is our experience that the local Mach number is monotonic when producing nonequilibrium-diffusion solutions, but that thismore » monotonicity may disappear while integrating the precursor region to produce Sn-transport solutions. For temperature- and density-dependent cross sections we show evidence of a spike in the VEF in the far upstream portion of the radiative-shock precursor. We show evidence of an adaptation zone in the precursor region, adjacent to the embedded hydrodynamic shock, as conjectured by Drake [2, 3], and also confirm his expectation that the precursor temperatures adjacent to the Zel’dovich spike take values that are greater than the downstream post-shock equilibrium temperature. We also show evidence that the radiation energy density can be nonmonotonic under the Zel’dovich spike, which is indicative of anti-diffusive radiation flow as predicted by McClarren and Drake [4]. We compare the angle dependence of the radiation flow for the Sn-transport and nonequilibriumdiffusion radiation solutions, and show that there are considerable differences in the radiation flow between these models across the shock structure. Lastly, we analyze the radiation flow to understand the cause of the adaptation zone, as well as the structure of the Sn-transport radiation-intensity solutions across the shock structure.« less

Ab Initio High Pressure and Temperature Investigation on Cubic PbMoO3 Perovskite

NASA Astrophysics Data System (ADS)

Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar

2017-12-01

A combined high pressure and temperature investigation on recently reported cubic perovskite PbMoO3 have been performed within the most accurate density functional theory (DFT). The structure was found stable in cubic paramagnetic phase. The DFT calculated analytical and experimental lattice constant were found in good agreement. The analytical tolerance factor as well as the elastic properties further verifies the cubic stability for PbMoO3. The spin polarized electronic band structure and density of states presented metallic nature with symmetry in up and down states. The insignificant magnetic moment also confirms the paramagnetic nature for the compound. The high pressure elastic and mechanical study up to 35 GPa reveal the structural stability of the material in this pressure range. The compound was found to establish a ductile nature. The electrical conductivity obtained from the band structure results show a decreasing trend with increasing temperature. The temperature dependence of thermodynamic parameters such as specific heat ( C v), thermal expansion ( α) has also been evaluated.

Prediction of the electronic structures, thermodynamic and mechanical properties in manganese doped magnesium-based alloys and their saturated hydrides based on density functional theory

NASA Astrophysics Data System (ADS)

Zhang, Ziying; Zhang, Huizhen; Zhao, Hui; Yu, Zhishui; He, Liang; Li, Jin

2015-04-01

The crystal structures, electronic structures, thermodynamic and mechanical properties of Mg2Ni alloy and its saturated hydride with different Mn-doping contents are investigated using first-principles density functional theory. The lattice parameters for the Mn-doped Mg2Ni alloys and their saturated hydrides decreased with an increasing Mn-doping content because of the smaller atomic size of Mn compared with that of Mg. Analysis of the formation enthalpies and electronic structures reveal that the partial substitution of Mg with Mn reduces the stability of Mg2Ni alloy and its saturated hydride. The calculated elastic constants indicate that, although the partial substitution of Mg with Mn lowers the toughness of the hexagonal Mg2Ni alloy, the charge/discharge cycles are elevated when the Mn-doping content is high enough to form the predicted intermetallic compound Mg3MnNi2.

Hydrostatic pressure effects on the structural, elastic and thermodynamic properties of the complex transition metal hydrides A2OsH6 (A = Mg, Ca, Sr and Ba)

NASA Astrophysics Data System (ADS)

Souadia, Z.; Bouhemadou, A.; Boudrifa, O.; Bin-Omran, S.; Khenata, R.; Al-Douri, Y.

2017-10-01

We report a systematic first-principles density functional theory study on the pressure dependence of the structural parameters, elastic constants and related properties and thermodynamic properties of the complex transition metal hydrides Mg2OsH6, Ca2OsH6, Sr2OsH6 and Ba2OsH6. The calculated structural parameters are in excellent agreement with the existing data in the scientific literature. The single-crystal elastic constants and related properties were predicted using the stress-strain method. The elastic moduli of the polycrystalline aggregates were evaluated via the Voigt-Reuss-Hill approach. The dependences of the lattice parameter, bulk modulus, volume thermal expansion coefficient, isobaric and isochoric heat capacity and Debye temperature on the pressure and temperature, ranging from 0 to 15 GPa and from 0 to 1000 K, respectively, were investigated using the quasi-harmonic Debye model in combination with first-principles calculations.

Solvent Electrostatic Response: From Simple Solutes to Proteins

NASA Astrophysics Data System (ADS)

Dinpajooh, Mohammadhasan

How water behaves at interfaces is relevant to many scientific and technological applications; however, many subtle phenomena are unknown in aqueous solutions. In this work, interfacial structural transition in hydration shells of a polarizable solute at critical polarizabilities is discovered. The transition is manifested in maximum water response, the reorientation of the water dipoles at the interface, and an increase in the density of dangling OH bonds. This work also addresses the role of polarizability of the active site of proteins in biological catalytic reactions. For proteins, the hydration shell becomes very heterogeneous and involves a relatively large number of water molecules. The molecular dynamics simulations show that the polarizability, along with the atomic charge distribution, needs to be a part of the picture describing how enzymes work. Non Gaussian dynamics in time-resolved linear and nonlinear (correlation) 2D spectra are also analyzed. Additionally, a theoretical formalism is presented to show that when preferential orientations of water dipoles exist at the interface, electrophoretic charges can be produced without free charge carriers, i.e., neutral solutes can move in a constant electric field due to the divergence of polarization at the interface. Furthermore, the concept of interface susceptibility is introduced. It involves the fluctuations of the surface charge density caused by thermal motion and its correlation over the characteristic correlation length with the fluctuations of the solvent charge density. Solvation free energy and interface dielectric constant are formulated accordingly. Unlike previous approaches, the solvation free energy scales quite well in a broad range of ion sizes, namely in the range of 2-14 A. Interface dielectric constant is defined such that the boundary conditions in the Laplace equation describing a micro- or mesoscopic interface are satisfied. The effective dielectric constant of interfacial water is found to be significantly lower than its bulk value. Molecular dynamics simulation results show that the interface dielectric constant for a TIP3P water model changes from nine to four when the effective solute radius is increased from 5 Ato 18 A. The small value of the interface dielectric constant of water has potentially dramatic consequences for hydration.

Evolution of Structure in the Intergalactic Medium and the Nature of the LY-Alpha Forest

NASA Technical Reports Server (NTRS)

Bi, Hongguang; Davidsen, Arthur F.

1997-01-01

We have performed a detailed statistical study of the evolution of structure in a photoionized intergalactic medium (IGM) using analytical simulations to extend the calculation into the mildly nonlinear density regime found to prevail at z = 3. Our work is based on a simple fundamental conjecture: that the probability distribution function of the density of baryonic diffuse matter in the universe is described by a lognormal (LN) random field. The LN distribution has several attractive features and follows plausibly from the assumption of initial linear Gaussian density and velocity fluctuations at arbitrarily early times. Starting with a suitably normalized power spectrum of primordial fluctuations in a universe dominated by cold dark matter (CDM), we compute the behavior of the baryonic matter, which moves slowly toward minima in the dark matter potential on scales larger than the Jeans length. We have computed two models that succeed in matching observations. One is a nonstandard CDM model with OMEGA = 1, h = 0.5, and GAMMA = 0.3, and the other is a low-density flat model with a cosmological constant (LCDM), with OMEGA = 0.4, OMEGA(sub LAMBDA) = 0.6, and h = 0.65. In both models, the variance of the density distribution function grows with time, reaching unity at about z = 4, where the simulation yields spectra that closely resemble the Ly-alpha forest absorption seen in the spectra of high-z quasars. The calculations also successfully predict the observed properties of the Ly-alpha forest clouds and their evolution from z = 4 down to at least z = 2, assuming a constant intensity for the metagalactic UV background over this redshift range. However, in our model the forest is not due to discrete clouds, but rather to fluctuations in a continuous intergalactic medium. At z = 3; typical clouds with measured neutral hydrogen column densities N(sub H I) = 10(exp 13.3), 10(exp 13.5), and 10(exp 11.5) /sq cm correspond to fluctuations with mean total densities approximately 10, 1, and 0.1 times the universal mean baryon density. Perhaps surprisingly, fluctuations whose amplitudes are less than or equal to the mean density still appear as "clouds" because in our model more than 70% of the volume of the IGM at z = 3 is filled with gas at densities below the mean value.

Interfacial morphology of low-voltage anodic aluminium oxide

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

Hu, Naiping; Dongcinn, Xuecheng; He, Xueying

X-ray reflectivity (XRR) and neutron reflectivity (NR), as well as ultra-smallangle X-ray scattering (USAXS), are used to examine the in-plane and surfacenormal structure of anodic films formed on aluminium alloy AA2024 and pure aluminium. Aluminium and alloy films up to 3500 A thick were deposited on Si wafers by electron beam evaporation of ingots. Porous anodic aluminium oxide (AAO) films are formed by polarizing at constant voltage up to 20 V noble to the open circuit potential. The voltage sweet spot (5 V) appropriate for constant-voltage anodization of such thin films was determined for both alloy and pure Al. Inmore » addition, a new concurrent voltage- and current-control protocol was developed to prepare films with larger pores (voltages higher than 5 V), but formed at a controlled current so that pore growth is slow enough to avoid stripping the aluminium substrate layer. USAXS shows that the pore size and interpore spacing are fixed in the first 10 s after initiation of anodization. Pores then grow linearly in time, at constant radius and interpore spacing. Using a combination of XRR and NR, the film density and degree of hydration of the films were determined from the ratio of scattering length densities. Assuming a chemical formula Al2O3xH2O, it was found that x varies from 0.29 for the native oxide to 1.29 for AAO grown at 20 V under concurrent voltage and current control. The average AAO film density of the porous film at the air surface is 2.45 (20) g cm3. The density of the barrier layer at the metal interface is 2.9 (4) g cm3, which indicates that this layer is also quite porous« less

Hydrogen-induced structural transition in single layer ReS2

NASA Astrophysics Data System (ADS)

Yagmurcukardes, M.; Bacaksiz, C.; Senger, R. T.; Sahin, H.

2017-09-01

By performing density functional theory-based calculations, we investigate how structural, electronic and mechanical properties of single layer ReS2 can be tuned upon hydrogenation of its surfaces. It is found that a stable, fully hydrogenated structure can be obtained by formation of strong S-H bonds. The optimized atomic structure of ReS2H2 is considerably different than that of the monolayer ReS2 which has a distorted-1T phase. By performing phonon dispersion calculations, we also predict that the Re2-dimerized 1T structure (called 1T {{}\\text{R{{\\text{e}}2}}} ) of the ReS2H2 is dynamically stable. Unlike the bare ReS2 the 1T {{}\\text{R{{\\text{e}}2}}} -ReS2H2 structure which is formed by breaking the Re4 clusters into separated Re2 dimers, is an indirect-gap semiconductor. Furthermore, mechanical properties of the 1T {{}\\text{R{{\\text{e}}2}}} phase in terms of elastic constants, in-plane stiffness (C) and Poisson ratio (ν) are investigated. It is found that full hydrogenation not only enhances the flexibility of the single layer ReS2 crystal but also increases anisotropy of the elastic constants.

Dispersive Sachdev-Ye-Kitaev model: Band structure and quantum chaos

NASA Astrophysics Data System (ADS)

Zhang, Pengfei

2017-11-01

The Sachdev-Ye-Kitaev (SYK) model is a concrete model for a non-Fermi liquid with maximally chaotic behavior in (0 +1 ) dimensions. In order to gain some insights into real materials in higher dimensions where fermions could hop between different sites, here we consider coupling a SYK lattice by constant hopping. We call this the dispersive SYK model. Focusing on (1 +1 ) -dimensional homogeneous hopping, by either tuning the temperature or the relative strength of the random interaction (hopping) and constant hopping, we find a crossover between a dispersive metal to an incoherent metal, where the dynamic exponent z changes from 1 to ∞ . We study the crossover by calculating the spectral function, charge density correlator, and the Lyapunov exponent. We further find the Lyapunov exponent becomes larger when the chemical potential is tuned to approach a van Hove singularity because of the large density of states near the Fermi surface. The effect of the topological nontrivial bands is also discussed.

Assessment of Scanning Tunneling Spectroscopy Modes Inspecting Electron Confinement in Surface-Confined Supramolecular Networks

PubMed Central

Krenner, Wolfgang; Kühne, Dirk; Klappenberger, Florian; Barth, Johannes V.

2013-01-01

Scanning tunneling spectroscopy (STS) enables the local, energy-resolved investigation of a samples surface density of states (DOS) by measuring the differential conductance (dI/dV) being approximately proportional to the DOS. It is popular to examine the electronic structure of elementary samples by acquiring dI/dV maps under constant current conditions. Here we demonstrate the intricacy of STS mapping of samples exhibiting a strong corrugation originating from electronic density and local work function changes. The confinement of the Ag(111) surface state by a porous organic network is studied with maps obtained under constant-current (CC) as well as open-feedback-loop (OFL) conditions. We show how the CC maps deviate markedly from the physically more meaningful OFL maps. By applying a renormalization procedure to the OFL data we can mimic the spurious effects of the CC mode and thereby rationalize the physical effects evoking the artefacts in the CC maps. PMID:23503526

Equilibrium configurations of perfect fluid orbiting Schwarzschild-de Sitter black holes

NASA Astrophysics Data System (ADS)

Stuchlík, Z.; Slaný, P.; Hledík, S.

2000-11-01

The hydrodynamical structure of perfect fluid orbiting Schwarzschild-de Sitter black holes is investigated for configurations with uniform distribution of angular momentum density. It is shown that in the black-hole backgrounds admitting the existence of stable circular geodesics, closed equipotential surfaces with a cusp, allowing the existence of toroidal accretion disks, can exist. Two surfaces with a cusp exist for the angular momentum density smaller than the one corresponding to marginally bound circular geodesics; the equipotential surface corresponding to the marginally bound circular orbit has just two cusps. The outer cusp is located nearby the static radius where the gravitational attraction is compensated by the cosmological repulsion. Therefore, due to the presence of a repulsive cosmological constant, the outflow from thick accretion disks can be driven by the same mechanism as the accretion onto the black hole. Moreover, properties of open equipotential surfaces in vicinity of the axis of rotation suggest a strong collimation effects of the repulsive cosmological constant acting on jets produced by the accretion disks.

Calculation of Weibull strength parameters and Batdorf flow-density constants for volume- and surface-flaw-induced fracture in ceramics

NASA Technical Reports Server (NTRS)

Shantaram, S. Pai; Gyekenyesi, John P.

1989-01-01

The calculation of shape and scale parametes of the two-parameter Weibull distribution is described using the least-squares analysis and maximum likelihood methods for volume- and surface-flaw-induced fracture in ceramics with complete and censored samples. Detailed procedures are given for evaluating 90 percent confidence intervals for maximum likelihood estimates of shape and scale parameters, the unbiased estimates of the shape parameters, and the Weibull mean values and corresponding standard deviations. Furthermore, the necessary steps are described for detecting outliers and for calculating the Kolmogorov-Smirnov and the Anderson-Darling goodness-of-fit statistics and 90 percent confidence bands about the Weibull distribution. It also shows how to calculate the Batdorf flaw-density constants by using the Weibull distribution statistical parameters. The techniques described were verified with several example problems, from the open literature, and were coded in the Structural Ceramics Analysis and Reliability Evaluation (SCARE) design program.

Theoretical study of phonon dispersion, elastic, mechanical and thermodynamic properties of barium chalcogenides

NASA Astrophysics Data System (ADS)

Musari, A. A.; Orukombo, S. A.

2018-03-01

Barium chalcogenides are known for their high-technological importance and great scientific interest. Detailed studies of their elastic, mechanical, dynamical and thermodynamic properties were carried out using density functional theory and plane-wave pseudo potential method within the generalized gradient approximation. The optimized lattice constants were in good agreement when compared with experimental data. The independent elastic constants, calculated from a linear fit of the computed stress-strain function, were used to determine the Young’s modulus (E), bulk modulus (B), shear modulus (G), Poisson’s ratio (σ) and Zener’s anisotropy factor (A). Also, the Debye temperature and sound velocities for barium chalcogenides were estimated from the three independent elastic constants. The calculations of phonon dispersion showed that there are no negative frequencies throughout the Brillouin zone. Hence barium chalcogenides have dynamically stable NaCl-type crystal structure. Finally, their thermodynamic properties were calculated in the temperature range of 0-1000 K and their constant-volume specific heat capacities at room-temperature were reported.

Heat transfer to and from vegetated surfaces - An analytical method for the bulk exchange coefficients

NASA Technical Reports Server (NTRS)

Massman, William J.

1987-01-01

The semianalytical model outlined in a previous study (Massman, 1987) to describe momentum exchange between the atmosphere and vegetated surfaces is extended to include the exchange of heat. The methods employed are based on one-dimensional turbulent diffusivities, and use analytical solutions to the steady-state diffusion equation. The model is used to assess the influence that the canopy foliage structure and density, the wind profile structure within the canopy, and the shelter factor can have upon the inverse surface Stanton number (kB exp -1), as well as to explore the consequences of introducing a scalar displacement height which can be different from the momentum displacement height. In general, the triangular foliage area density function gives results which agree more closely with observations than that for constant foliage area density. The intended application of this work is for parameterizing the bulk aerodynamic resistances for heat and momentum exchange for use within large-scale models of plant-atmosphere exchanges.

Ab initio studies of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine/1,3-dimethyl-2-imidazolidinone cocrystal under high pressure using dispersion corrected density functional theory

NASA Astrophysics Data System (ADS)

Gu, Bang-Ming; Lin, He; Zhu, Shun-Guan

2014-04-01

A detailed study of structural, electronic, and thermodynamic properties of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)/1,3-dimethyl-2-imidazolidinone (DMI) cocrystal under the hydrostatic pressure of 0-100 GPa was performed by using dispersion-corrected density functional theory (DFT-D) method. The calculated crystal structure is in reasonable agreement with the experimental data at the ambient pressure. Based on the analysis of lattice constants, bond lengths, bond angles, and dihedral angles under compression, it is found that HMX molecules in HMX/DMI cocrystal are seriously distorted. In addition, as the pressure increases, the band gap decreases gradually, which suggests that HMX/DMI cocrystal is becoming more metallic. Some important intermolecular interactions between HMX and DMI are also observed in the density of states spectrum. Finally, its thermodynamic properties were characterized, and the results show that HMX/DMI cocrystal is more easily formed in the low pressure.

A density functional theory study of the magnetic exchange coupling in dinuclear manganese(II) inverse crown structures.

PubMed

Vélez, Ederley; Alberola, Antonio; Polo, Víctor

2009-12-17

The magnetic exchange coupling constants between two Mn(II) centers for a set of five inverse crown structures have been investigated by means of a methodology based on broken-symmetry unrestricted density functional theory. These novel and highly unstable compounds present superexchange interactions between two Mn centers, each one with S = 5/2 through anionic "guests" such as oxygen, benzene, or hydrides or through the cationic ring formed by amide ligands and alkali metals (Na, Li). Magnetic exchange couplings calculated at B3LYP/6-31G(d,p) level yield strong antiferromagnetic couplings for compounds linked via an oxygen atom or hydride and very small antiferromagnetic couplings for those linked via a benzene molecule, deprotonated in either 1,4- or 1,3- positions. Analysis of the magnetic orbitals and spin polarization maps provide an understanding of the exchange mechanism between the Mn centers. The dependence of J with respect to 10 different density functional theory potentials employed and the basis set has been analyzed.

Contingency and statistical laws in replicate microbial closed ecosystems.

PubMed

Hekstra, Doeke R; Leibler, Stanislas

2012-05-25

Contingency, the persistent influence of past random events, pervades biology. To what extent, then, is each course of ecological or evolutionary dynamics unique, and to what extent are these dynamics subject to a common statistical structure? Addressing this question requires replicate measurements to search for emergent statistical laws. We establish a readily replicated microbial closed ecosystem (CES), sustaining its three species for years. We precisely measure the local population density of each species in many CES replicates, started from the same initial conditions and kept under constant light and temperature. The covariation among replicates of the three species densities acquires a stable structure, which could be decomposed into discrete eigenvectors, or "ecomodes." The largest ecomode dominates population density fluctuations around the replicate-average dynamics. These fluctuations follow simple power laws consistent with a geometric random walk. Thus, variability in ecological dynamics can be studied with CES replicates and described by simple statistical laws. Copyright © 2012 Elsevier Inc. All rights reserved.

Structure Property Studies for Additively Manufactured Parts

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

Milenski, Helen M; Schmalzer, Andrew Michael; Kelly, Daniel

2015-08-17

Since the invention of modern Additive Manufacturing (AM) processes engineers and designers have worked hard to capitalize on the unique building capabilities that AM allows. By being able to customize the interior fill of parts it is now possible to design components with a controlled density and customized internal structure. The creation of new polymers and polymer composites allow for even greater control over the mechanical properties of AM parts. One of the key reasons to explore AM, is to bring about a new paradigm in part design, where materials can be strategically optimized in a way that conventional subtractivemore » methods cannot achieve. The two processes investigated in my research were the Fused Deposition Modeling (FDM) process and the Direct Ink Write (DIW) process. The objectives of the research were to determine the impact of in-fill density and morphology on the mechanical properties of FDM parts, and to determine if DIW printed samples could be produced where the filament diameter was varied while the overall density remained constant.« less

Liquid-liquid phase transition and anomalous diffusion in simulated liquid GeO 2

NASA Astrophysics Data System (ADS)

Hoang, Vo Van; Anh, Nguyen Huynh Tuan; Zung, Hoang

2007-03-01

We perform molecular dynamics (MD) simulation of diffusion in liquid GeO 2 at the temperatures ranged from 3000 to 5000 K and densities ranged from 3.65 to 7.90 g/cm 3. Simulations were done in a model containing 3000 particles with the new interatomic potentials for liquid and amorphous GeO 2, which have weak Coulomb interaction and Morse-type short-range interaction. We found a liquid-liquid phase transition in simulated liquid GeO 2 from a tetrahedral to an octahedral network structure upon compression. Moreover, such phase transition accompanied with an anomalous diffusion of particles in liquid GeO 2 that the diffusion constant of both Ge and O particles strongly increases with increasing density (e.g. with increasing pressure) and it shows a maximum at the density around 4.95 g/cm 3. The possible relation between anomalous diffusion of particles and structural phase transition in the system has been discussed.

Structural characterization of porous low-k thin films prepared by different techniques using x-ray porosimetry

NASA Astrophysics Data System (ADS)

Lee, Hae-Jeong; Soles, Christopher L.; Liu, Da-Wei; Bauer, Barry J.; Lin, Eric K.; Wu, Wen-li; Grill, Alfred

2004-03-01

Three different types of porous low-k dielectric films, with similar dielectric constants, are characterized using x-ray porosimetry (XRP). XRP is used to extract critical structural information, such as the average density, wall density, porosity, and pore size distribution. The materials include a plasma-enhanced-chemical-vapor-deposited carbon-doped oxide film composed of Si, C, O, and H (SiCOH) and two spin cast silsesquioxane type films—methylsilsesquioxane with a polymeric porogen (porous MSQ) and hydrogensilsesquioxane with a high boiling point solvent (porous HSQ). The porous SiCOH film displays the smallest pore sizes, while porous HSQ film has both the highest density wall material and porosity. The porous MSQ film exhibits a broad range of pores with the largest average pore size. We demonstrate that the average pore size obtained by the well-established method of neutron scattering and x-ray reflectivity is in good agreement with the XRP results.

Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.

PubMed

Horn, Paul R; Head-Gordon, Martin

2016-02-28

In energy decomposition analysis (EDA) of intermolecular interactions calculated via density functional theory, the initial supersystem wavefunction defines the so-called "frozen energy" including contributions such as permanent electrostatics, steric repulsions, and dispersion. This work explores the consequences of the choices that must be made to define the frozen energy. The critical choice is whether the energy should be minimized subject to the constraint of fixed density. Numerical results for Ne2, (H2O)2, BH3-NH3, and ethane dissociation show that there can be a large energy lowering associated with constant density orbital relaxation. By far the most important contribution is constant density inter-fragment relaxation, corresponding to charge transfer (CT). This is unwanted in an EDA that attempts to separate CT effects, but it may be useful in other contexts such as force field development. An algorithm is presented for minimizing single determinant energies at constant density both with and without CT by employing a penalty function that approximately enforces the density constraint.

Study of structural, spectroscopic and dielectric properties of multiferroic cadmium doped Samarium manganite synthesized by solid state reaction method

NASA Astrophysics Data System (ADS)

Gupta, Vandana; Raina, Bindu; Verma, Seema; Bamzai, K. K.

2018-05-01

Samarium manganite doped with cadmium having general formula Sm1-xCdxMnO3 for x = 0.05, 0.15 were synthesized by solid state reaction technique. These compositions were characterized by various techniques like X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR) and dielectric. XRD analysis confirms the single phase formation with pervoskites structure having orthorhombic phase. Densities were determined and compared with the results obtained by Archimedes principle. The scanning electron micrograph shows that the particle size distribution is almost homogeneous and spherical in shape. FTIR analysis confirms the presence of various atomic bonds within a molecule. A very large value of dielectric constant was observed at low frequencies due to the presence of grains and interfaces. The dielectric constant value decreases with increase in cadmium doping at samarium site.

Propagation of partially coherent Lorentz and Lorentz-Gauss beams through a paraxial ABCD optical system in a turbulent atmosphere

NASA Astrophysics Data System (ADS)

Zhao, Chengliang; Cai, Yangjian

2011-05-01

Based on the generalized Huygens-Fresnel integral, propagation of partially coherent Lorentz and Lorentz-Gauss beams through a paraxial ABCD optical system in a turbulent atmosphere was investigated. Analytical propagation formulae were derived for the cross-spectral densities of partially coherent Lorentz and Lorentz-Gauss beams. As an application example, the focusing properties of partially coherent Gaussian, Lorentz and Lorentz-Gauss beams in a turbulent atmosphere and in free space were studied numerically and comparatively. It is found that the focusing properties of such beams are closely related to the initial coherence length and the structure constant of turbulence. By choosing a suitable initial coherence length, a partially coherent Lorentz beam can be focused more tightly than a Gaussian or Lorentz-Gauss beam in free space or in a turbulent atmosphere with small structure constant at the geometrical focal plane.

Ab-initio Density Functional Theory (DFT) Studies of Electronic, Transport, and Bulk Properties of Sodium Oxide (Na2O)

NASA Astrophysics Data System (ADS)

Polin, Daniel; Ziegler, Joshua; Malozovsky, Yuriy; Bagayoko, Diola

We present the findings of ab-initio calculations of electronic, transport, and structural properties of cubic sodium oxide (Na2O). These results were obtained using density functional theory (DFT), specifically a local density approximation (LDA) potential, and the linear combination of Gaussian orbitals (LCGO). Our implementation of LCGO followed the Bagayoko, Zhao, and Williams method as enhanced by the work of Ekuma and Franklin (BZW-EF). We describe the electronic band structure of Na2O with a direct band gap of 2.22 eV. Our results include predicted values for the electronic band structure and associated energy eigenvalues, the total and partial density of states (DOS and pDOS), the equilibrium lattice constant of Na2O, and the bulk modulus. We have also calculated the electron and holes effective masses in the Γ to L, Γ to X, and Γ to K directions. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE- NA0002630), LaSPACE, and LONI-SUBR.

An explanation for the tiny value of the cosmological constant and the low vacuum energy density

NASA Astrophysics Data System (ADS)

Nassif, Cláudio

2015-09-01

The paper aims to provide an explanation for the tiny value of the cosmological constant and the low vacuum energy density to represent the dark energy. To accomplish this, we will search for a fundamental principle of symmetry in space-time by means of the elimination of the classical idea of rest, by including an invariant minimum limit of speed in the subatomic world. Such a minimum speed, unattainable by particles, represents a preferred reference frame associated with a background field that breaks down the Lorentz symmetry. The metric of the flat space-time shall include the presence of a uniform vacuum energy density, which leads to a negative pressure at cosmological length scales. Thus, the equation of state for the cosmological constant [ p(pressure) (energy density)] naturally emerges from such a space-time with an energy barrier of a minimum speed. The tiny values of the cosmological constant and the vacuum energy density will be successfully obtained, being in agreement with the observational results of Perlmutter, Schmidt and Riess.

Constraining Bulk Densities of Near-Earth Asteroid Surfaces from Radar Observations Using Laboratory Measurements of Permittivity

NASA Astrophysics Data System (ADS)

Hickson, D. C.; Boivin, A.; Daly, M. G.; Ghent, R. R.; Nolan, M. C.; Tait, K.; Cunje, A.; Tsai, C. A.

2017-12-01

Planetary radar is widely used to survey the Near-Earth Asteroid (NEA) population and can provide insight into target shapes, sizes, and spin states. The dual-polarization reflectivity is sensitive to surface roughness as well as material properties, specifically the real part of the complex permittivity, or dielectric constant. Knowledge of the behavior of the dielectric constant of asteroid regolith analogue material with environmental parameters can be used to inversely solve for such parameters, such as bulk density, from radar observations. In this study laboratory measurements of the complex permittivity of powdered aluminum oxide and dunite samples are performed in a low-pressure environment chamber using a coaxial transmission line from roughly 1 GHz to 8.5 GHz. The bulk densities of the samples are varied across the measurements by incrementally adding silica aerogel, a low-density material with a very low dielectric constant. This allows the alteration of the proportions of void space to solid particle grains to achieve microgravity-relevant porosities without significantly altering the dielectric properties of the powder sample. The data are then modeled using various electromagnetic mixing equations to characterize the change in dielectric constant with increasing volume fractions of void space (decreasing bulk density). Using spectral analogues as constraints on the composition of NEAs allows us to calculate the range in bulk densities in the near surface of NEAs that have been observed by planetary radar. Utilizing existing radar data from Arecibo Observatory we calculate the bulk density in the near-surface on (101955) Bennu, the target of NASA's OSIRIS-Rex mission, to be ρ = 1.27 ± 0.33 g cm-3 based on an average of the likely range in particle density and dielectric constant of the regolith material.

First-principles investigations on structural, elastic and mechanical properties of BNxAs1‑x ternary alloys

NASA Astrophysics Data System (ADS)

Zhang, Junqin; Ma, Huihui; Zhao, Bin; Wei, Qun; Yang, Yintang

2018-05-01

A systematic investigation of the structural optimization, elastic and mechanical properties of the BNxAs1‑x ternary alloys are reported in the present work using the density-functional theory with the generalized gradient approximation (GGA) of the exchange-correlation functional. Some of the constants which are used to analyze the properties including elastic constants and modulus, and some parameters describing the elastic anisotropy and Debye temperature are also calculated. Our calculations were performed to evaluate the equilibrium lattice constant and band structure compared with the available theoretical works. On the one hand, our results might be expected to provide a theoretical basis for future study of BNxAs1‑x alloys towards elastic or mechanical properties. On the other hand, we draw a conclusion that BNxAs1‑x alloys show direct bandgap when x equals 0.25, 0.5 or 0.75. We obtained the elastic modulus, Poisson’s ratio and universal anisotropic index which are used to demonstrate the elastic anisotropy of these alloys which is proved according to our calculations. Also, we calculated the Debye temperature to illustrate covalent interactions and obtained the lower limit of the thermal conductivity for further research.

Structural, Electronic and Elastic Properties of Heavy Fermion YbTM2 (TM= Ir and Pt) Laves Phase Compounds

NASA Astrophysics Data System (ADS)

Pawar, H.; Shugani, M.; Aynyas, M.; Sanyal, S. P.

2018-02-01

The structural, electronic and elastic properties of YbTM2 (TM = Ir and Pt) Laves phase intermetallic compounds which crystallize in cubic (MgCu2-type) structure, have been investigated using ab-initio full potential linearized augmented plane wave (FP-LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B‧) are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for these compounds which obey the stability criteria for cubic system.

Structural determinants of hydration, mechanics and fluid flow in freeze-dried collagen scaffolds.

PubMed

Offeddu, G S; Ashworth, J C; Cameron, R E; Oyen, M L

2016-09-01

Freeze-dried scaffolds provide regeneration templates for a wide range of tissues, due to their flexibility in physical and biological properties. Control of structure is crucial for tuning such properties, and therefore scaffold functionality. However, the common approach of modeling these scaffolds as open-cell foams does not fully account for their structural complexity. Here, the validity of the open-cell model is examined across a range of physical characteristics, rigorously linking morphology to hydration and mechanical properties. Collagen scaffolds with systematic changes in relative density were characterized using Scanning Electron Microscopy, X-ray Micro-Computed Tomography and spherical indentation analyzed in a time-dependent poroelastic framework. Morphologically, all scaffolds were mid-way between the open- and closed-cell models, approaching the closed-cell model as relative density increased. Although pore size remained constant, transport pathway diameter decreased. Larger collagen fractions also produced greater volume swelling on hydration, although the change in pore diameter was constant, and relatively small at ∼6%. Mechanically, the dry and hydrated scaffold moduli varied quadratically with relative density, as expected of open-cell materials. However, the increasing pore wall closure was found to determine the time-dependent nature of the hydrated scaffold response, with a decrease in permeability producing increasingly elastic rather than viscoelastic behavior. These results demonstrate that characterizing the deviation from the open-cell model is vital to gain a full understanding of scaffold biophysical properties, and provide a template for structural studies of other freeze-dried biomaterials. Freeze-dried collagen sponges are three-dimensional microporous scaffolds that have been used for a number of exploratory tissue engineering applications. The characterization of the structure-properties relationships of these scaffolds is necessary to understand their biophysical behavior in vivo. In this work, the relationship between morphology and physical properties in the dry and hydrated states was investigated across a range of solid concentrations in the scaffolds. The quantitative results provided can aid the design of scaffolds with a target trade-off between mechanical properties and structural features important for their biological activity. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

FP-LAPW based investigation of structural, electronic and mechanical properties of CePb{sub 3} intermetallic compound

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

Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in; Jain, Ekta, E-mail: jainekta05@gmail.com; Abraham, Jisha Annie, E-mail: disisjisha@yahoo.com

A theoretical study of structural, electronic, elastic and mechanical properties of CePb{sub 3} intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within the three different forms of generalized gradient approximation (GGA) and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and obtained lattice parameter of this compound shows well agreement with the experimental results. We have calculated three independent second order elastic constants (C{sub 11}, C{sub 12} and C{sub 44}), which has notmore » been calculated and measured yet. From energy dispersion curves, it is found that the studied compound is metallic in nature. Ductility of this compound is analyzed using Pugh’s criteria and Cauchy's pressure (C{sub 11}-C{sub 12}). The mechanical properties such as Young's modulus, shear modulus, anisotropic ratio, Poison's ratio have been calculated for the first time using the Voigt–Reuss–Hill (VRH) averaging scheme. The average sound velocities (v{sub m}), density (ρ) and Debye temperature (θ{sub D}) of this compound are also estimated from the elastic constants.« less

Ferromagnetism in half-metallic quaternary FeVTiAl Heusler compound

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

Bhat, Tahir Mohiuddin; Bhat, Idris Hamid; Yousuf, Saleem

The electronic structure and magnetic properties of FeVTiAl quaternary Heusler alloy have been investigated within the density functional theory framework. The material was found completely spin-polarized half-metallic Ferromagnet in the ground state with F-43m structure. The structural stability was further confirmed by calculating different elastic constants in the cubic phase. Present study predicts an energy band gap of 0.72 eV calculated in localized minority spin channel at an equilibrium lattice parameter of 6.0Å. The calculated total spin magnetic moment of 2 µ{sub B}/f.u. is in agreement with the Slater-Pauling rule for full Heusler alloys.

Zn/gelled 6 M KOH/O 2 zinc-air battery

NASA Astrophysics Data System (ADS)

Mohamad, A. A.

The gel electrolyte for the zinc-air cell was prepared by mixing hydroponics gel with a 6 M potassium hydroxide aqueous solution. The self-discharge of cells was characterized by measuring the open-circuit voltage. The effect of a discharge rate of 50 mA constant current on cell voltage and plateau hour, as well as the voltage-current and current density-power density were measured and analysed. The electrode degradation after discharge cycling was characterized by structural and surface methods. The oxidation of the electrode surface further blocked the utilization of the Zn anode and was identified as a cause for the failure of the cell.

Symmetry Breaking in Photonic Crystals: On-Demand Dispersion from Flatband to Dirac Cones

NASA Astrophysics Data System (ADS)

Nguyen, H. S.; Dubois, F.; Deschamps, T.; Cueff, S.; Pardon, A.; Leclercq, J.-L.; Seassal, C.; Letartre, X.; Viktorovitch, P.

2018-02-01

We demonstrate that symmetry breaking opens a new degree of freedom to tailor energy-momentum dispersion in photonic crystals. Using a general theoretical framework in two illustrative practical structures, we show that breaking symmetry enables an on-demand tuning of the local density of states of the same photonic band from zero (Dirac cone dispersion) to infinity (flatband dispersion), as well as any constant density over an adjustable spectral range. As a proof of concept, we demonstrate experimentally the transformation of the very same photonic band from a conventional quadratic shape to a Dirac dispersion, a flatband dispersion, and a multivalley one. This transition is achieved by finely tuning the vertical symmetry breaking of the photonic structures. Our results provide an unprecedented degree of freedom for optical dispersion engineering in planar integrated photonic devices.

Photonic band structures of two-dimensional magnetized plasma photonic crystals

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

Qi, L.

By using modified plane wave method, photonic band structures of the transverse electric polarization for two types of two-dimensional magnetized plasma photonic crystals are obtained, and influences of the external magnetic field, plasma density, and dielectric materials on the dispersion curves are studied, respectively. Results show that two areas of flat bands appear in the dispersion curves due to the role of external magnetic field, and the higher frequencies of the up and down flat bands are corresponding to the right-circled and left-circled cutoff frequencies, respectively. Adjusting external magnetic field and plasma density can not only control positions of themore » flat bands, but also can control the location and width of the local gap; increasing relative dielectric constant of the dielectric materials makes omni-direction gaps appear.« less

Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces.

PubMed

Asmuruf, Frans A; Besley, Nicholas A

2008-08-14

The near-edge x-ray absorption fine structure of benzene in the gas phase and adsorbed on the Au(111) and Pt(111) surfaces is studied with time dependent density functional theory. Excitation energies computed with hybrid exchange-correlation functionals are too low compared to experiment. However, after applying a constant shift the spectra are in good agreement with experiment. For benzene on the Au(111) surface, two bands arising from excitation to the e(2u)(pi(*)) and b(2g)(pi(*)) orbitals of benzene are observed for photon incidence parallel to the surface. On Pt(111) surface, a broader band arises from excitation to benzene orbitals that are mixed with the surface and have both sigma(*)(Pt-C) and pi(*) characters.

Symmetry Breaking in Photonic Crystals: On-Demand Dispersion from Flatband to Dirac Cones.

PubMed

Nguyen, H S; Dubois, F; Deschamps, T; Cueff, S; Pardon, A; Leclercq, J-L; Seassal, C; Letartre, X; Viktorovitch, P

2018-02-09

We demonstrate that symmetry breaking opens a new degree of freedom to tailor energy-momentum dispersion in photonic crystals. Using a general theoretical framework in two illustrative practical structures, we show that breaking symmetry enables an on-demand tuning of the local density of states of the same photonic band from zero (Dirac cone dispersion) to infinity (flatband dispersion), as well as any constant density over an adjustable spectral range. As a proof of concept, we demonstrate experimentally the transformation of the very same photonic band from a conventional quadratic shape to a Dirac dispersion, a flatband dispersion, and a multivalley one. This transition is achieved by finely tuning the vertical symmetry breaking of the photonic structures. Our results provide an unprecedented degree of freedom for optical dispersion engineering in planar integrated photonic devices.

Molecular dynamics simulation of polyacrylamides in potassium montmorillonite clay hydrates

NASA Astrophysics Data System (ADS)

Zhang, Junfang; Rivero, Mayela; Choi, S. K.

2007-02-01

We present molecular dynamics simulation results for polyacrylamide in potassium montmorillonite clay-aqueous systems. Interlayer molecular structure and dynamics properties are investigated. The number density profile, radial distribution function, root-mean-square deviation (RMSD), mean-square displacement (MSD) and diffusion coefficient are reported. The calculations are conducted in constant NVT ensembles, at T = 300 K and with layer spacing of 40 Å. Our simulation results showed that polyacrylamides had little impact on the structure of interlayer water. Density profiles and radial distribution function indicated that hydration shells were formed. In the presence of polyacrylamides more potassium counterions move close to the clay surface while water molecules move away, indicating that potassium counterions are hydrated to a lesser extent than the system in which no polyacrylamides were added. The diffusion coefficients for potassium and water decreased when polyacrylamides were added.

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

Favorite, Jeffrey A.

In transport theory, adjoint-based partial derivatives with respect to mass density are constant-volume derivatives. Likewise, adjoint-based partial derivatives with respect to surface locations (i.e., internal interface locations and the outer system boundary) are constant-density derivatives. This study derives the constant-mass partial derivative of a response with respect to an internal interface location or the outer system boundary and the constant-mass partial derivative of a response with respect to the mass density of a region. Numerical results are given for a multiregion two-dimensional (r-z) cylinder for three very different responses: the uncollided gamma-ray flux at an external detector point, k effmore » of the system, and the total neutron leakage. Finally, results from the derived formulas compare extremely well with direct perturbation calculations.« less

Structure and elasticity of phlogopite under compression: Geophysical implications

NASA Astrophysics Data System (ADS)

Chheda, Tanvi D.; Mookherjee, Mainak; Mainprice, David; dos Santos, Antonio M.; Molaison, Jamie J.; Chantel, Julien; Manthilake, Geeth; Bassett, William A.

2014-08-01

We investigated the response of the crystal structure, lattice parameters, and unit-cell volume of hydrous layered silicate phlogopite at conditions relevant to subduction zone settings. We have used first principles simulation based on density functional theory to calculate the equation of state and full elastic constant tensor. Based on the generalized gradient approximation, the full single crystal elastic constant tensor with monoclinic symmetry shows significant anisotropy with the compressional elastic constants: c11 = 181 GPa, c22 = 185 GPa, c33 = 62 GPa, the shear elastic constants c44 = 14 GPa, c55 = 20 GPa, c66 = 68 Ga, and c46 = -6 GPa; the off diagonal elastic constants c12 = 48 GPa, c13 = 12 GPa, c23 = 12 GPa, c15 = -16 GPa, c25 = -5 GPa and c35 = -1 GPa at zero pressure. The elastic anisotropy of phlogopite is larger than most of the layered hydrous phases relevant in the subduction zone conditions. The shear anisotropy, AVS for phlogopite is ∼77% at zero pressure condition and although it decreases upon compression it remains relatively high compared to other hydrous phases relevant in the subduction zone settings. We also note that the shear elastic constants for phlogopite are relatively low. Phlogopite also has a high isotropic bulk VP/VS ratio ∼2.0. However, the VP/VS ratio also exhibits significant anisotropy with values as low as 1.49. Thus, phlogopite bearing metasomatized mantle could readily explain unusual VP/VS ratio as observed from seismological studies from the mantle wedge regions of the subduction zone.

Origins of the structural phase transitions in MoTe2 and WTe2

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

Study of Structure and Deformation Pathways in Ti-7Al Using Atomistic Simulations, Experiments, and Characterization

NASA Astrophysics Data System (ADS)

Venkataraman, Ajey; Shade, Paul A.; Adebisi, R.; Sathish, S.; Pilchak, Adam L.; Viswanathan, G. Babu; Brandes, Matt C.; Mills, Michael J.; Sangid, Michael D.

2017-05-01

Ti-7Al is a good model material for mimicking the α phase response of near- α and α+ β phases of many widely used titanium-based engineering alloys, including Ti-6Al-4V. In this study, three model structures of Ti-7Al are investigated using atomistic simulations by varying the Ti and Al atom positions within the crystalline lattice. These atomic arrangements are based on transmission electron microscopy observations of short-range order. The elastic constants of the three model structures considered are calculated using molecular dynamics simulations. Resonant ultrasound spectroscopy experiments are conducted to obtain the elastic constants at room temperature and a good agreement is found between the simulation and experimental results, providing confidence that the model structures are reasonable. Additionally, energy barriers for crystalline slip are established for these structures by means of calculating the γ-surfaces for different slip systems. Finally, the positions of Al atoms in regards to solid solution strengthening are studied using density functional theory simulations, which demonstrate a higher energy barrier for slip when the Al solute atom is closer to (or at) the fault plane. These results provide quantitative insights into the deformation mechanisms of this alloy.

High-power density piezoelectric energy harvesting using radially strained ultrathin trigonal tellurium nanowire assembly.

PubMed

Lee, Tae Il; Lee, Sangmin; Lee, Eungkyu; Sohn, Sungwoo; Lee, Yean; Lee, Sujeong; Moon, Geondae; Kim, Dohyang; Kim, Youn Sang; Myoung, Jae Min; Wang, Zhong Lin

2013-06-04

A high-yield solution-processed ultrathin (<10 nm) trigonal tellurium (t-Te) nanowire (NW) is introduced as a new class of piezoelectric nanomaterial with a six-fold higher piezoelectric constant compared to conventional ZnO NWs for a high-volume power-density nanogenerator (NG). While determining the energy-harvesting principle in a NG consisting of t-Te NW, it is theoretically and experimentally found that t-Te NW is piezoelectrically activated only by creating strain in its radial direction, along which it has an asymmetric crystal structure. Based upon this mechanism, a NG with a monolayer consisting of well-aligned t-Te NWs and a power density of 9 mW/cm(3) is fabricated. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

High resolution simulations of energy absorption in dynamically loaded cellular structures

NASA Astrophysics Data System (ADS)

Winter, R. E.; Cotton, M.; Harris, E. J.; Eakins, D. E.; McShane, G.

2017-03-01

Cellular materials have potential application as absorbers of energy generated by high velocity impact. CTH, a Sandia National Laboratories Code which allows very severe strains to be simulated, has been used to perform very high resolution simulations showing the dynamic crushing of a series of two-dimensional, stainless steel metal structures with varying architectures. The structures are positioned to provide a cushion between a solid stainless steel flyer plate with velocities ranging from 300 to 900 m/s, and an initially stationary stainless steel target. Each of the alternative architectures under consideration was formed by an array of identical cells each of which had a constant volume and a constant density. The resolution of the simulations was maximised by choosing a configuration in which one-dimensional conditions persisted for the full period over which the specimen densified, a condition which is most readily met by impacting high density specimens at high velocity. It was found that the total plastic flow and, therefore, the irreversible energy dissipated in the fully densified energy absorbing cell, increase (a) as the structure becomes more rodlike and less platelike and (b) as the impact velocity increases. Sequential CTH images of the deformation processes show that the flow of the cell material may be broadly divided into macroscopic flow perpendicular to the compression direction and jetting-type processes (microkinetic flow) which tend to predominate in rod and rodlike configurations and also tend to play an increasing role at increased strain rates. A very simple analysis of a configuration in which a solid flyer impacts a solid target provides a baseline against which to compare and explain features seen in the simulations. The work provides a basis for the development of energy absorbing structures for application in the 200-1000 m/s impact regime.

Structure of the low-latitude boundary layer. [in magnetopause

NASA Technical Reports Server (NTRS)

Sckopke, N.; Paschmann, G.; Haerendel, G.; Sonnerup, B. U. OE.; Bame, S. J.; Forbes, T. G.; Hones, E. W., Jr.; Russell, C. T.

1981-01-01

High temporal resolution observations of the frontside magnetopause and plasma boundary layer made with the fast plasma analyzer aboard the ISEE 1 and 2 spacecraft are reported. The data are found to be compatible with a boundary layer that is always attached to the magnetopause but where the layer thickness has a large-scale spatial modulation pattern which travels tailward past the spacecraft. Periods are included when the thickness is essentially zero and others when it is of the order of 1 earth radius. The duration of these periods is highly variable but is typically in the range of 2-5 min corresponding to a distance along the magnetopuase of approximately 3-8 earth radii. The observed boundary layer features include a steep density gradient at the magnetopause with an approximately constant boundary layer plasma density amounting to about 25% of the magnetosheath density, and a second abrupt density decrease at the inner edge of the layer.

Statistical properties of Pu 243 , and Pu 242 ( n , γ ) cross section calculation

DOE PAGES

Laplace, T. A.; Zeiser, F.; Guttormsen, M.; ...

2016-01-29

The level density and γ-ray strength function (γSF) of 243Pu have been measured in the quasicontinuum using the Oslo method. Excited states in 243Pu were populated using the 242Pu(d,p) reaction. The level density closely follows the constant-temperature level density formula for excitation energies above the pairing gap. The γSF displays a double-humped resonance at low energy as also seen in previous investigations of actinide isotopes. The structure is interpreted as the scissors resonance and has a centroid of ω SR = 2.42(5) MeV and a total strength of B SR = 10.1(15) μ 2 N, which is in excellent agreementmore » with sum-rule estimates. Lastly, the measured level density and γSF were used to calculate the 242Pu(n,γ) cross section in a neutron energy range for which there were previously no measured data.« less

Electronic polarizability of light crude oil from optical and dielectric studies

NASA Astrophysics Data System (ADS)

George, A. K.; Singh, R. N.

2017-07-01

In the present paper we report the temperature dependence of density, refractive indices and dielectric constant of three samples of crude oils. The API gravity number estimated from the temperature dependent density studies revealed that the three samples fall in the category of light oil. The measured data of refractive index and the density are used to evaluate the polarizability of these fluids. Molar refractive index and the molar volume are evaluated through Lorentz-Lorenz equation. The function of the refractive index, FRI , divided by the mass density ρ, is a constant approximately equal to one-third and is invariant with temperature for all the samples. The measured values of the dielectric constant decrease linearly with increasing temperature for all the samples. The dielectric constant estimated from the refractive index measurements using Lorentz-Lorentz equation agrees well with the measured values. The results are promising since all the three measured properties complement each other and offer a simple and reliable method for estimating crude oil properties, in the absence of sufficient data.

Experimental level densities of atomic nuclei

DOE PAGES

Guttormsen, M.; Aiche, M.; Bello Garrote, F. L.; ...

2015-12-23

It is almost 80 years since Hans Bethe described the level density as a non-interacting gas of protons and neutrons. In all these years, experimental data were interpreted within this picture of a fermionic gas. However, the renewed interest of measuring level density using various techniques calls for a revision of this description. In particular, the wealth of nuclear level densities measured with the Oslo method favors the constant-temperature level density over the Fermi-gas picture. Furthermore, trom the basis of experimental data, we demonstrate that nuclei exhibit a constant-temperature level density behavior for all mass regions and at least upmore » to the neutron threshold.« less

Density functional theory determination of structural and electronic properties of struvite.

PubMed

Romanowski, Zbigniew; Kempisty, Paweł; Prywer, Jolanta; Krukowski, Stanisław; Torzewska, Agnieszka

2010-07-29

Crystallographic structure, total energy, electronic structure, and the most important elastic properties of struvite, NH(4)MgPO(4).6H(2)O, the main component of infectious urinary stones, are presented. The calculations were performed using ab initio full-electron calculations within the density functional theory-generalized gradient approximation (DFT-GGA) framework. The obtained crystallographic symmetry and the calculated lattice parameters and also the elastic constants are in good agreement with the experimental data. The elastic properties are essential for establishing an optimal response of urinary stones during shock-wave lithotripsy. The calculated electronic charge distribution confirms the layered structure of the struvite crystals. The polar character of the crystal, well-known from crystal growth experiments, was also confirmed by the magnitude of spontaneous polarization which was obtained from direct determination of the electrical dipole density. The calculated value of spontaneous polarization is equal to -8.8 microC cm(-2). This feature may play a key role in struvite crystallization, electrically binding the charged active impurities and other active species, and consequently determining urinary stone formation. We also present the results of our own experiment of the mineralization of struvite induced to growth by Proteus bacteria which are mainly isolated from infectious urinary stones.

Uncovering the nonadiabatic response of geosynchronous electrons to geomagnetic disturbance

USGS Publications Warehouse

Gannon, Jennifer; Elkington, Scot R.; Onsager, Terrance G.

2012-01-01

We describe an energy spectrum method for scaling electron integral flux, which is measured at a constant energy, to phase space density at a constant value of the first adiabatic invariant which removes much of the variation due to reversible adiabatic effects. Applying this method to nearly a solar cycle (1995 - 2006) of geosynchronous electron integral flux (E>2.0MeV) from the GOES satellites, we see that much of the diurnal variation in electron phase space density at constant energy can be removed by the transformation to phase space density at constant μ (4000 MeV/G). This allows us a clearer picture of underlying non-adiabatic electron population changes due to geomagnetic activity. Using scaled phase space density, we calculate the percentage of geomagnetic storms resulting in an increase, decrease or no change in geosynchronous electrons as 38%, 7%, and 55%, respectively. We also show examples of changes in the electron population that may be different than the unscaled fluxes alone suggest. These examples include sudden electron enhancements during storms which appear during the peak of negative Dst for μ-scaled phase space density, contrary to the slow increase seen during the recovery phase for unscaled phase space density for the same event.

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

Mallow, Anne M; Abdelaziz, Omar; Graham, Samuel

The thermal charging performance of phase change materials, specifically paraffin wax, combined with compressed expanded natural graphite foam is studied under constant heat flux and constant temperature conditions. By varying the heat flux between 0.39 W/cm2 and 1.55 W/cm2 or maintaining a boundary temperature of 60 C for four graphite foam bulk densities, the impact on the rate of thermal energy storage is discussed. Thermal charging experiments indicate that thermal conductivity of the composite is an insufficient metric to compare the influence of graphite foam on the rate of thermal energy storage of the PCM composite. By dividing the latentmore » heat of the composite by the time to melt for various boundary conditions and graphite foam bulk densities, it is determined that bulk density selection is dependent on the applied boundary condition. A greater bulk density is advantageous for samples exposed to a constant temperature near the melting temperature as compared to constant heat flux conditions where a lower bulk density is adequate. Furthermore, the anisotropic nature of graphite foam bulk densities greater than 50 kg/m3 is shown to have an insignificant impact on the rate of thermal charging. These experimental results are used to validate a computational model for future use in the design of thermal batteries for waste heat recovery.« less

Large-eddy-simulation approach in understanding flow structures of 2D turbulent density currents over sloping surfaces

NASA Astrophysics Data System (ADS)

Nayamatullah, M.; Rao Pillalamarri, Narasimha; Bhaganagar, Kiran

2018-04-01

A numerical investigation was performed to understand the flow dynamics of 2D density currents over sloping surfaces. Large eddy simulation was conducted for lock-exchange (L-E) release currents and overflows. 2D Navier-Stokes equations were solved using the Boussinesq approximation. The effects of the lock aspect-ratio (height/length of lock), slope, and Reynolds number on the flow structures and turbulence mixing have been analyzed. Results have confirmed buoyancy within the head of the two-dimensional currents is not conserved which contradicts the classical thermal theory. The lock aspect-ratio dictates the fraction of initial buoyancy which is carried by the head of the current at the beginning of the slumping (horizontal) and accelerating phase (over a slope), which has important implications on turbulence kinetic energy production, and hence mixing in the current. For L-E flows over a slope, increasing slope angle enhances the turbulence production. Increasing slope results in shear reversal within the density current resulting in shear-instabilities. Differences in turbulence production mechanisms and flow structures exist between the L-E and constant-flux release currents resulting in significant differences in the flow characteristics between different releases.

Cosmological constant problem and renormalized vacuum energy density in curved background

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

Kohri, Kazunori; Matsui, Hiroki, E-mail: kohri@post.kek.jp, E-mail: matshiro@post.kek.jp

The current vacuum energy density observed as dark energy ρ{sub dark}≅ 2.5×10{sup −47} GeV{sup 4} is unacceptably small compared with any other scales. Therefore, we encounter serious fine-tuning problem and theoretical difficulty to derive the dark energy. However, the theoretically attractive scenario has been proposed and discussed in literature: in terms of the renormalization-group (RG) running of the cosmological constant, the vacuum energy density can be expressed as ρ{sub vacuum}≅ m {sup 2} H {sup 2} where m is the mass of the scalar field and rather dynamical in curved spacetime. However, there has been no rigorous proof to derivemore » this expression and there are some criticisms about the physical interpretation of the RG running cosmological constant. In the present paper, we revisit the RG running effects of the cosmological constant and investigate the renormalized vacuum energy density in curved spacetime. We demonstrate that the vacuum energy density described by ρ{sub vacuum}≅ m {sup 2} H {sup 2} appears as quantum effects of the curved background rather than the running effects of cosmological constant. Comparing to cosmological observational data, we obtain an upper bound on the mass of the scalar fields to be smaller than the Planck mass, m ∼< M {sub Pl}.« less

Equivalent refractive-index structure constant of non-Kolmogorov turbulence.

PubMed

Li, Yujie; Zhu, Wenyue; Wu, Xiaoqing; Rao, Ruizhong

2015-09-07

The relationship between the non-Kolmogorov refractive-index structure constant and the Kolmogorov refractive-index structure constant is derived by using the refractive-index structure function and the variance of refractive-index fluctuations. It shows that the non-Kolmogorov structure constant is proportional to the Kolmogorov structure constant and the scaling factor depends on the outer scale and the spectral power law. For a fixed Kolmogorov structure constant, the non-Kolmogorov structure constant increases with a increasing outer scale for the power law less than 11/3, the trend is opposite for the power law greater than 11/3. This equivalent relation provides a way of obtaining the non-Kolmogorov structure constant by using the Kolmogorov structure constant.

Dynamics of a spherically symmetric inhomogeneous coupled dark energy model with coupling term proportional to non relatvistic matter

NASA Astrophysics Data System (ADS)

Izquierdo, Germán; Blanquet-Jaramillo, Roberto C.; Sussman, Roberto A.

2018-01-01

The quasi-local scalar variables approach is applied to a spherically symmetric inhomogeneous Lemaître-Tolman-Bondi metric containing a mixture of non-relativistic cold dark matter and coupled dark energy with constant equation of state. The quasi-local coupling term considered is proportional to the quasi-local cold dark matter energy density and a quasi-local Hubble factor-like scalar via a coupling constant α . The autonomous numerical system obtained from the evolution equations is classified for different choices of the free parameters: the adiabatic constant of the dark energy w and α . The presence of a past attractor in a non-physical region of the energy densities phase-space of the system makes the coupling term non physical when the energy flows from the matter to the dark energy in order to avoid negative values of the dark energy density in the past. On the other hand, if the energy flux goes from dark energy to dark matter, the past attractor lies in a physical region. The system is also numerically solved for some interesting initial profiles leading to different configurations: an ever expanding mixture, a scenario where the dark energy is completely consumed by the non-relativistic matter by means of the coupling term, a scenario where the dark energy disappears in the inner layers while the outer layers expand as a mixture of both sources, and, finally, a structure formation toy model scenario, where the inner shells containing the mixture collapse while the outer shells expand.

Opening address

NASA Astrophysics Data System (ADS)

Castagnoli, C.

1994-01-01

Ladies and Gentlemen My cordial thanks to you for participating in our workshop and to all those who have sponsored it. When in 1957 I attended the International Congress on Fundamental Constants held in Turin on the occasion of the first centenary of the death of Amedeo Avogadro, I did not expect that about thirty-five years later a small but representative number of distinguished scientists would meet here again, to discuss how to go beyond the sixth decimal figure of the Avogadro constant. At that time, the uncertainty of the value of this constant was linked to the fourth decimal figure, as reported in the book by DuMond and Cohen. The progress made in the meantime is universally acknowledged to be due to the discovery of x-ray interferometry. We are honoured that one of the two founding fathers, Prof. Ulrich Bonse, is here with us, but we regret that the other, Prof. Michael Hart, is not present. After Bonse and Hart's discovery, the x-ray crystal density method triggered, as in a chain reaction, the investigation of two other quantities related to the Avogadro constant—density and molar mass. Scientists became, so to speak, resonant and since then have directed their efforts, just to mention a few examples, to producing near-perfect silicon spheres and determining their density, to calibrating, with increasing accuracy, mass spectrometers, and to studying the degree of homogeneity of silicon specimens. Obviously, I do not need to explain to you why the Avogadro constant is important. I wish, however, to underline that it is not only because of its position among fundamental constants, as we all know very well its direct links with the fine structure constant, the Boltzmann and Faraday constants, the h/e ratio, but also because when a new value of NA is obtained, the whole structure of the fundamental constants is shaken to a lesser or greater extent. Let me also remind you that the second part of the title of this workshop concerns the silicon representation of the mole. Most of you, I presume, are neo-Pythagoreans, and consequently believe that a new definition and, maybe, a new realization of the unit of mass will be based on a number of atoms of silicon, a view which will certainly lead you to cross swords with the "electrical party". The importance of NA is also linked to the considerable and far-reaching return in other scientific and industrial fields. Finally, let me add that, ethically, the work of many persons all over the world and the money and energy they spend in order to add a decimal figure, may be an example of commitment to be given to our students. Last but not least, my warm thanks to the Director of the Istituto di Metrologia "G Colonnetti", where the experiment has been in progress since 1971, and to all the researchers involved in this work. I do hope that the National Council of Research will continue to support this important project. While wishing you a pleasant stay in Turin, I express the hope that our meeting will prove a fruitful opportunity for discussion and exchange of views.

Instabilities in a staircase stratified shear flow

NASA Astrophysics Data System (ADS)

Ponetti, G.; Balmforth, N. J.; Eaves, T. S.

2018-01-01

We study stratified shear flow instability where the density profile takes the form of a staircase of interfaces separating uniform layers. Internal gravity waves riding on density interfaces can resonantly interact due to a background shear flow, resulting in the Taylor-Caulfield instability. The many steps of the density profile permit a multitude of interactions between different interfaces, and a rich variety of Taylor-Caulfield instabilities. We analyse the linear instability of a staircase with piecewise-constant density profile embedded in a background linear shear flow, locating all the unstable modes and identifying the strongest. The interaction between nearest-neighbour interfaces leads to the most unstable modes. The nonlinear dynamics of the instabilities are explored in the long-wavelength, weakly stratified limit (the defect approximation). Unstable modes on adjacent interfaces saturate by rolling up the intervening layer into a distinctive billow. These nonlinear structures coexist when stacked vertically and are bordered by the sharp density gradients that are the remnants of the steps of the original staircase. Horizontal averages remain layer-like.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

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

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

NASA Astrophysics Data System (ADS)

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; Carter, Emily A.; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.

2017-02-01

A new modified embedded-atom method (MEAM) force field is developed for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997), 10.1103/PhysRevLett.79.2482], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquid density, self-diffusivity, viscosity, and vapor-liquid surface tension. It is shown that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

DOE PAGES

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; ...

2017-02-01

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

Design and Theoretical Analysis of a Resonant Sensor for Liquid Density Measurement

PubMed Central

Zheng, Dezhi; Shi, Jiying; Fan, Shangchun

2012-01-01

In order to increase the accuracy of on-line liquid density measurements, a sensor equipped with a tuning fork as the resonant sensitive component is designed in this paper. It is a quasi-digital sensor with simple structure and high precision. The sensor is based on resonance theory and composed of a sensitive unit and a closed-loop control unit, where the sensitive unit consists of the actuator, the resonant tuning fork and the detector and the closed-loop control unit comprises precondition circuit, digital signal processing and control unit, analog-to-digital converter and digital-to-analog converter. An approximate parameters model of the tuning fork is established and the impact of liquid density, position of the tuning fork, temperature and structural parameters on the natural frequency of the tuning fork are also analyzed. On this basis, a tuning fork liquid density measurement sensor is developed. In addition, experimental testing on the sensor has been carried out on standard calibration facilities under constant 20 °C, and the sensor coefficients are calibrated. The experimental results show that the repeatability error is about 0.03% and the accuracy is about 0.4 kg/m3. The results also confirm that the method to increase the accuracy of liquid density measurement is feasible. PMID:22969378

Design and theoretical analysis of a resonant sensor for liquid density measurement.

PubMed

Zheng, Dezhi; Shi, Jiying; Fan, Shangchun

2012-01-01

In order to increase the accuracy of on-line liquid density measurements, a sensor equipped with a tuning fork as the resonant sensitive component is designed in this paper. It is a quasi-digital sensor with simple structure and high precision. The sensor is based on resonance theory and composed of a sensitive unit and a closed-loop control unit, where the sensitive unit consists of the actuator, the resonant tuning fork and the detector and the closed-loop control unit comprises precondition circuit, digital signal processing and control unit, analog-to-digital converter and digital-to-analog converter. An approximate parameters model of the tuning fork is established and the impact of liquid density, position of the tuning fork, temperature and structural parameters on the natural frequency of the tuning fork are also analyzed. On this basis, a tuning fork liquid density measurement sensor is developed. In addition, experimental testing on the sensor has been carried out on standard calibration facilities under constant 20 °C, and the sensor coefficients are calibrated. The experimental results show that the repeatability error is about 0.03% and the accuracy is about 0.4 kg/m(3). The results also confirm that the method to increase the accuracy of liquid density measurement is feasible.

Effect of defects on the electrical/optical performance of gallium nitride based junction devices

NASA Astrophysics Data System (ADS)

Ferdous, Mohammad Shahriar

Commercial GaN based electronic and optoelectronic devices possess a high density (107-109 cm-2) of threading dislocations (TDs) because of the large mismatch in the lattice constant and the thermal expansion coefficient between the epitaxial layer structure and the substrate. In spite of these dislocations, high brightness light emitting diodes (LEDs) utilizing InGaN or AlGaN multiple quantum wells (MQWs) and with an external quantum efficiency of more than 40%, have already been achieved. This high external quantum efficiency in the presence of a high density of dislocations has been explained by carrier localization induced by indium fluctuations in the quantum well. TDs have been found to increase the reverse leakage current in InGaN based LEDs and to shorten the operating lifetime of InGaN MQW/GaN/AlGaN laser diodes. Thus it is important that the TD density is further reduced. It remains unclear how the TDs interact with the device to cause the effects mentioned above, hence the careful and precise characterization of threading defects and their effects on the electrical and optical performances of InGaN/GaN MQW LEDs is needed. This investigation will be useful not only from the point of view of device optimization but also to develop a clear understanding of the physical processes associated with TDs and especially with their effect on leakage current. We have employed photoelectrochemical (PEC) etching to accurately measure the dislocation density initially in home-grown GaN-based epitaxial structures and recently in InGaN/GaN MQW LEDs fabricated from commercial grade epitaxial structures that were supplied by our industrial collaborators. Measuring the electrical and electroluminescence (EL) characteristics of these devices has revealed correlations between some aspects of the LED behavior and the TD density, and promises to allow a deeper understanding of the role of threading dislocations to be elucidated. We observed that the LED reverse leakage current increased exponentially, and electroluminescence intensity decreased by 22%, as the TD density in the LEDs increased from 1.7 x 107 cm-2 to 2 x 108 cm-2. Forward voltage remained almost constant with the increase of TD density. A model of carrier conduction via hopping through defect related states, was found to provide an excellent fit to the experimental I-V data and provides a useful basis for understanding carrier conduction in the presence of TDs.

Cosmological perturbation and matter power spectrum in bimetric massive gravity

NASA Astrophysics Data System (ADS)

Geng, Chao-Qiang; Lee, Chung-Chi; Zhang, Kaituo

2018-04-01

We discuss the linear perturbation equations with the synchronous gauge in a minimal scenario of the bimetric massive gravity theory. We find that the matter density perturbation and matter power spectrum are suppressed. We also examine the ghost and stability problems and show that the allowed deviation of this gravitational theory from the cosmological constant is constrained to be smaller than O(10-2) by the large scale structure observational data.

Density-functional energy gaps of solids demystified

NASA Astrophysics Data System (ADS)

Perdew, John P.; Ruzsinszky, Adrienn

2018-06-01

The fundamental energy gap of a solid is a ground-state second energy difference. Can one find the fundamental gap from the gap in the band structure of Kohn-Sham density functional theory? An argument of Williams and von Barth (WB), 1983, suggests that one can. In fact, self-consistent band-structure calculations within the local density approximation or the generalized gradient approximation (GGA) yield the fundamental gap within the same approximation for the energy. Such a calculation with the exact density functional would yield a band gap that also underestimates the fundamental gap, because the exact Kohn-Sham potential in a solid jumps up by an additive constant when one electron is added, and the WB argument does not take this effect into account. The WB argument has been extended recently to generalized Kohn-Sham theory, the simplest way to implement meta-GGAs and hybrid functionals self-consistently, with an exchange-correlation potential that is a non-multiplication operator. Since this operator is continuous, the band gap is again the fundamental gap within the same approximation, but, because the approximations are more realistic, so is the band gap. What approximations might be even more realistic?

A new potential for radiation studies of borosilicate glass

NASA Astrophysics Data System (ADS)

Alharbi, Amal F.; Jolley, Kenny; Smith, Roger; Archer, Andrew J.; Christie, Jamieson K.

2017-02-01

Borosilicate glass containing 70 mol% SiO2 and 30 mol% B2O3 is investigated theoretically using fixed charge potentials. An existing potential parameterisation for borosilicate glass is found to give good agreement for the bond angle and bond length distributions compared to experimental values but the optimal density is 30% higher than experiment. Therefore the potential parameters are refitted to give an optimal density of 2.1 g/cm3, in line with experiment. To determine the optimal density, a series of random initial structures are quenched at a rate of 5 × 1012 K/s using constant volume molecular dynamics. An average of 10 such quenches is carried out for each fixed volume. For each quenched structure, the bond angles, bond lengths, mechanical properties and melting points are determined. The new parameterisation is found to give the density, bond angles, bond lengths and Young's modulus comparable with experimental data, however, the melting points and Poisson's ratio are higher than the reported experimental values. The displacement energy thresholds are computed to be similar to those determined with the earlier parameterisation, which is lower than those for ionic crystalline materials.

Exchange Energy Density Functionals that reproduce the Linear Response Function of the Free Electron Gas

NASA Astrophysics Data System (ADS)

García-Aldea, David; Alvarellos, J. E.

2009-03-01

We present several nonlocal exchange energy density functionals that reproduce the linear response function of the free electron gas. These nonlocal functionals are constructed following a similar procedure used previously for nonlocal kinetic energy density functionals by Chac'on-Alvarellos-Tarazona, Garc'ia-Gonz'alez et al., Wang-Govind-Carter and Garc'ia-Aldea-Alvarellos. The exchange response function is not known but we have used the approximate response function developed by Utsumi and Ichimaru, even we must remark that the same ansatz can be used to reproduce any other response function with the same scaling properties. We have developed two families of new nonlocal functionals: one is constructed with a mathematical structure based on the LDA approximation -- the Dirac functional for the exchange - and for the second one the structure of the second order gradient expansion approximation is took as a model. The functionals are constructed is such a way that they can be used in localized systems (using real space calculations) and in extended systems (using the momentum space, and achieving a quasilinear scaling with the system size if a constant reference electron density is defined).

Theoretical investigation of the structural stabilities, optoelectronic properties and thermodynamic characteristics of GaPxSb1-x ternary alloys

NASA Astrophysics Data System (ADS)

Oumelaz, F.; Nemiri, O.; Boumaza, A.; Ghemid, S.; Meradji, H.; Bin Omran, S.; El Haj Hassan, F.; Rai, D. P.; Khenata, R.

2018-06-01

In this theoretical study, we have investigated the structural, phase transition, electronic, thermodynamic and optical properties of GaPxSb1-x ternary alloys. Our calculations are performed with the WIEN2k code based on density functional theory using the full-potential linearized augmented plane wave method. For the electron exchange-correlation potential, a generalized gradient approximation within Wu-Cohen scheme is considered. The recently developed Tran-Blaha modified Becke-Johnson potential has also been used to improve the underestimated band gap. The structural properties, including the lattice constants, the bulk moduli and their pressure derivatives are in very good agreement with the available experimental data and theoretical results. Several structural phase transitions were studied here to establish the stable structure and to predict the phase transition under hydrostatic pressure. The computed transition pressure (Pt) of the material of our interest from the zinc blende (B3) to the rock salt (B1) phase has been determined and found to agree well with the experimental and theoretical data. The calculated band structure shows that GaSb binary compound and the ternary alloys are direct band gap semiconductors. Optical parameters such as the dielectric constants and the refractive indices are calculated and analyzed. The thermodynamic results are also interpreted and analyzed.

Pressure induced phase transition in CdTe nanowire: A DFT study

NASA Astrophysics Data System (ADS)

Bhatia, Manjeet; Khan, Md. Shahzad; Srivastava, Anurag

2018-05-01

We have studied structural phase transition and electronic properties of CdTe nanowires in their wurtzite (B4) to rocksalt (B1) phase by first principles density functional calculations using SIESTA code. Nanowires are derived from wurtzite and rocksalt phase of bulk CdTe with growth direction along 100 planes. We observed structural phase transition from B4→B1 at 4.79 GPa. Wurtzite structure is found to have band gap 2.30 eV while rocksalt is metallic in nature. Our calculated lattice constant (4.55 Å for B4 and 5.84 Å for B1), transition pressure (4.79 GPa) and electronic structure results are in close agreement with the previous calculations on bulk and nanostructures.

Microwave dielectric study of polar liquids at 298 K

NASA Astrophysics Data System (ADS)

Maharolkar, Aruna P.; Murugkar, A.; Khirade, P. W.

2018-05-01

Present paper deals with study of microwave dielectric properties like dielectric constant, viscosity, density and refractive index for the binary mixtures of Dimethylsulphoxide (DMSO) and Methanol over the entire concentration range were measured at 298K. The experimental data further used to determine the excess properties viz. excess static dielectric constant, excess molar volume, excess viscosity& derived properties viz. molar refraction&Bruggman factor. The values of excess properties further fitted with Redlich-Kister (R-K Fit) equation to calculate the binary coefficients and standard deviation. The resulting excess parameters are used to indicate the presence of intermolecular interactions and strength of intermolecular interactions between the molecules in the binary mixtures. Excess parameters indicate structure breaking factor in the mixture predominates in the system.

Nuclear quantum fluctuations in ice I(h).

PubMed

Moreira, Pedro Augusto Franco Pinheiro; de Koning, Maurice

2015-10-14

We discuss the role of nuclear quantum fluctuations in ice Ih, focusing on the hydrogen-bond (HB) structure and the molecular dipole-moment distribution. For this purpose we carry out DFT-based first-principles molecular dynamics and path-integral molecular dynamics simulations at T = 100 K. We analyze the HB structure in terms of a set of parameters previously employed to characterize molecular structures in the liquid phase and compute the molecular dipole moments using the maximally-localized Wannier functions. The results show that the protons experience very large digressions driven by quantum fluctuations, accompanied by major rearrangements in the electronic density. As a result of these protonic quantum fluctuations the molecular dipole-moment distribution is substantially broadened as well as shifted to a larger mean value when compared to the results obtained when such fluctuations are neglected. In terms of dielectric constants, the reconciliation between the greater mean dipole moment and experimental indications that the dielectric constant of H2O ice is lower than that of D2O ice would indicate that the topology of the HB network is sensitive to protonic quantum fluctuations.

Influence of Sm doping on structural and dielectric properties of Y{sub 1-x}Sm{sub x}MnO{sub 3} (x = 0, 0.10, 0.20) manganites

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

Dar, Mashkoor Ahmad, E-mail: darmashkoor.phst@gmail.com; Dar, Hilal Ahmad; Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com

2016-05-06

Structural and dielectric properties of polycrystalline YMnO{sub 3} (x = 0.0, 0.10 and 0.20) which was prepared by solid-state reaction route, have been investigated. The X-ray diffraction pattern reveals that all the samples are in single phase and show hexagonal structure with P63cm space group. The particle size decreases with increase in Sm doping while to that X-ray density increases with increasing x. The dielectric constant (ε’) of Y{sub 1-x}Sm{sub x}MnO{sub 3} measured in the frequency range 10 Hz to 1MHz is much higher at lower frequencies (≤ 1KHz) and its value decreases with enhanced frequency. At very high frequencies, ε’more » becomes frequency independent and is attributed to Maxwell Wagner type of interfacial polarization model. A very high value of dielectric constant ∼18642 is observed for x = 10%. The dielectric loss (tan δ) decreases wit increase in Sm doping.« less

High-quality photonic crystals with a nearly complete band gap obtained by direct inversion of woodpile templates with titanium dioxide.

PubMed

Marichy, Catherine; Muller, Nicolas; Froufe-Pérez, Luis S; Scheffold, Frank

2016-02-25

Photonic crystal materials are based on a periodic modulation of the dielectric constant on length scales comparable to the wavelength of light. These materials can exhibit photonic band gaps; frequency regions for which the propagation of electromagnetic radiation is forbidden due to the depletion of the density of states. In order to exhibit a full band gap, 3D PCs must present a threshold refractive index contrast that depends on the crystal structure. In the case of the so-called woodpile photonic crystals this threshold is comparably low, approximately 1.9 for the direct structure. Therefore direct or inverted woodpiles made of high refractive index materials like silicon, germanium or titanium dioxide are sought after. Here we show that, by combining multiphoton lithography and atomic layer deposition, we can achieve a direct inversion of polymer templates into TiO2 based photonic crystals. The obtained structures show remarkable optical properties in the near-infrared region with almost perfect specular reflectance, a transmission dip close to the detection limit and a Bragg length comparable to the lattice constant.

Electronic structure and relative stability of the coherent and semi-coherent HfO2/III-V interfaces

NASA Astrophysics Data System (ADS)

Lahti, A.; Levämäki, H.; Mäkelä, J.; Tuominen, M.; Yasir, M.; Dahl, J.; Kuzmin, M.; Laukkanen, P.; Kokko, K.; Punkkinen, M. P. J.

2018-01-01

III-V semiconductors are prominent alternatives to silicon in metal oxide semiconductor devices. Hafnium dioxide (HfO2) is a promising oxide with a high dielectric constant to replace silicon dioxide (SiO2). The potentiality of the oxide/III-V semiconductor interfaces is diminished due to high density of defects leading to the Fermi level pinning. The character of the harmful defects has been intensively debated. It is very important to understand thermodynamics and atomic structures of the interfaces to interpret experiments and design methods to reduce the defect density. Various realistic gap defect state free models for the HfO2/III-V(100) interfaces are presented. Relative energies of several coherent and semi-coherent oxide/III-V semiconductor interfaces are determined for the first time. The coherent and semi-coherent interfaces represent the main interface types, based on the Ga-O bridges and As (P) dimers, respectively.

High-pressure structural, elastic, and electronic properties of the scintillator host material KMgF3

NASA Astrophysics Data System (ADS)

Vaitheeswaran, G.; Kanchana, V.; Kumar, Ravhi S.; Cornelius, A. L.; Nicol, M. F.; Svane, A.; Delin, A.; Johansson, B.

2007-07-01

The high-pressure structural behavior of the fluoroperovskite KMgF3 is investigated by theory and experiment. Density functional calculations were performed within the local density approximation and the generalized gradient approximation for exchange and correlation effects, as implemented within the full-potential linear muffin-tin orbital method. In situ high-pressure powder x-ray diffraction experiments were performed up to a maximum pressure of 40GPa using synchrotron radiation. We find that the cubic Pm3¯m crystal symmetry persists throughout the pressure range studied. The calculated ground state properties—the equilibrium lattice constant, bulk modulus, and elastic constants—are in good agreement with experimental results. By analyzing the ratio between the bulk and shear moduli, we conclude that KMgF3 is brittle in nature. Under ambient conditions, KMgF3 is found to be an indirect gap insulator, with the gap increasing under pressure.

Three-dimensional tertiary structure of yeast phenylalanine transfer RNA

NASA Technical Reports Server (NTRS)

Kim, S. H.; Sussman, J. L.; Suddath, F. L.; Quigley, G. J.; Mcpherson, A.; Wang, A. H. J.; Seeman, N. C.; Rich, A.

1974-01-01

Results of an analysis and interpretation of a 3-A electron density map of yeast phenylalanine transfer RNA. Some earlier detailed assignments of nucleotide residues to electron density peaks are found to be in error, even though the overall tracing of the backbone conformation of yeast phenylalanine transfer RNA was generally correct. A new, more comprehensive interpretation is made which makes it possible to define the tertiary interactions in the molecule. The new interpretation makes it possible to visualize a number of tertiary interactions which not only explain the structural role of most of the bases which are constant in transfer RNAs, but also makes it possible to understand in a direct and simple fashion the chemical modification data on transfer RNA. In addition, this pattern of tertiary interactions provides a basis for understanding the general three-dimensional folding of all transfer RNA molecules.

Ab-initio investigation of Rb substitution in KTP single crystal

NASA Astrophysics Data System (ADS)

Ghoohestani, Marzieh; Arab, Ali; Hashemifar, S. Javad; Sadeghi, Hossein

2018-01-01

The effects of rubidium doping on the structural, electronic, and optical properties of KTiOPO4 (KTP) are investigated in the framework of density functional theory. The equilibrium structural parameters of KTP and RbTiOPO4 (RTP) are calculated within the local density and Perdew-Burke-Ernzerhof (PBE), Wu-Cohen, and PBEsol formulation of generalized gradient approximations. We discuss that PBEsol predicts better equilibrium parameters for the KTP alloy. In addition, the variation of lattice constants and Ti-O-Ti bond angles are evaluated as a function of rubidium concentration. The modern modified Becke-Johnson functional is applied for more accurate band gap determination in the pure and alloyed KTP/RTP compounds. The phenomenological pseudoinversion parameter is calculated for a qualitative understanding of the effect of impurity on a non-linear optical response of KTP. We also analyze the behavior of the dielectric function, dispersive refractive indices, and birefringence of KTP/RTP alloys.

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2 using GGA and B3LYP functionals.

PubMed

Liu, Qi-Jun; Jiao, Zhen; Liu, Fu-Sheng; Liu, Zheng-Tang

2016-06-07

The effects of X-doping (X = S, Se, Te and Po) on the structural, electronic and optical properties of hexagonal CuAlO2 were studied using first-principles density functional theory. The calculated results showed the obtained lattice constants to increase with increasing atomic number, and the X-doping to be energetically more favorable under Al-rich conditions. The calculated electronic properties showed decreased bandgaps with increasing atomic number, which was due to the better covalent hybridizations after sulfuration doping. The enhanced covalency was further confirmed by calculating the Mulliken atomic populations and bond populations. The density of states indicated the increase of the contribution to antibonding from the X-p states to be a benefit for p-type conductivity. Moreover, the X-doping induced a red shift of the absorption edge.

Theoretical study on the electronic, structural, properties and reactivity of a series of mono-, di-, tri- and tetrachlorothiophenes as well as corresponding radical cation forms as monomers for conducting polymers.

PubMed

Shirani Il Beigi, Hossein; Jameh-Bozorghi, Saeed

2011-03-14

In this paper, electrical and structural properties of mono-, di-, tri- and tetrachlorothiophenes and their radical cations have been studied using the density functional theory and B3LYP method with 6-311++G** basis set. The effects of the number and position of the substituent of chlorine atoms on the properties of the thiophene ring for all chlorothiophenes and their radical cations have been studied. Vibrational frequencies, nuclear chemical shielding constants, spin-density distribution, size and direction of dipole moment vector, ionization potential, electric polarizabilities and NICS values of these compounds have been calculated as well. The analysis of these data showed that double bonds in 3-chlorothiophene are more delocalized and it is the best possible candidate monomer among all chlorothiophenes for the synthesis of corresponding conducting polymers with modified characteristics.

Supersonic jet cooled rotational spectrum of 2,4-difluorophenol

NASA Astrophysics Data System (ADS)

Nair, K. P. Rajappan; Dewald, David; Wachsmuth, Dennis; Grabow, Jens-Uwe

2017-05-01

The microwave spectrum of the cis form of aromatic 2,4-difluorophenol (DFP) has been recorded and analyzed in the frequency range of 5-25 GHz using a pulsed-jet Fourier transform microwave spectrometer. Rotational transitions were measured for the parent and all unique single 13C substituted isotopologues and 18O in natural abundance and on enriched deuterium species on the hydroxyl group. The rotational (MHz), centrifugal distortion (kHz), and quadrupole coupling constants (MHz) in deuterium species were determined. The rotational constants for the parent species are obtained as A = 3125.04158(43) MHz, B = 1290.154481(54) MHz, C = 913.197424(36) MHz, DJ = 0.020899(162) kHz, DK = 0.9456(100) kHz, DJK = 0.09273(65) kHz, d1 = -0.00794(14) kHz, d2 = -0.002356(93) kHz and for the deuterated species A = 3125.38579(44) MHz, B = 1261.749784(48) MHz, C = 898.927184(27) MHz, DJ = 0.02096(19) kHz, DK = 0.379(74) kHz, DJK = 0.0880(11) kHz, d1 = -0.00691(11) kHz, d2 = -0.00183(11) kHz. The deuterium quadrupole coupling constants are χaa = -0.0109(33) MHz, and (χbb - χcc) = 0.2985(59) MHz. The rs substitution structure was determined using the measured rotational constants of the isotopologues, a nonlinear least squares fit was performed to obtain the best fit gas phase r0 effective structure. Supporting ab initio (MP2) and density functional calculations provided consistent values for the rotational parameters, and molecular structure.

Microwave spectrum and structural parameters for the formamide-formic acid dimer.

PubMed

Daly, Adam M; Sargus, Bryan A; Kukolich, Stephen G

2010-11-07

The rotational spectra for six isotopologues of the complex formed between formamide and formic acid have been measured using a pulsed-beam Fourier transform microwave spectrometer and analyzed to obtain rotational constants and quadrupole coupling parameters. The rotational constants and quadrupole coupling strengths obtained for H  (12)COOH-H(2)  (14)NCOH are A = 5889.465(2), B = 2148.7409(7), 1575.1234(6), eQq(aa) = 1.014(5), eQq(bb) = 1.99(1), and eQq(cc) = -3.00(1) MHz. Using the 15 rotational constants obtained for the H  (13)COOH, HCOOD, DCOOH, and H(2)  (15)NCHO isotopologues, key structural parameters were obtained from a least-squares structure fit. Hydrogen bond distances of 1.78 Å for R(O3⋯H1) and 1.79 Å for R(H4⋯O1) were obtained. The "best fit" value for the angle(C-O-H) of formic acid is significantly larger than the monomer value of 106.9° with an optimum value of 121.7(3)°. The complex is nearly planar with inertial defect Δ = -0.158 amu  Å(2). The formamide proton is moved out of the molecular plane by 15(3)° for the best fit structure. Density functional theory using B3PW91, HCTH407, and TPSS as well as MP2 and CCSD calculations were performed using 6-311++G(d,p) and the results were compared to experimentally determined parameters.

Heating rate effects in simulated liquid Al2O_3

NASA Astrophysics Data System (ADS)

van Hoang, Vo

2006-01-01

The heating rate effects in simulated liquid Al{2}O{3} have been investigated by Molecular Dynamics (MD) method. Simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with Born-Mayer type pair potentials. The temperature of the system was increasing linearly in time from the zero temperature as T(t)=T0 +γ t, where γ is the heating rate. The heating rate dependence of density and enthalpy of the system was found. Calculations show that static properties of the system such as the coordination number distributions and bond-angle distributions slightly depend on γ . Structure of simulated amorphous Al{2}O{3} model with the real density at the ambient pressure is in good agreement with Lamparter's experimental data. The heating rate dependence of dynamics of the system has been studied through the diffusion constant, mean-squared atomic displacement and comparison of partial radial distribution functions (PRDFs) for 10% most mobile and immobile particles with the corresponding mean ones. Finally, the evolution of diffusion constant of Al and O particles and structure of the system upon heating for the smallest heating rate was studied and presented. And we find that the temperature dependence of self-diffusion constant in the high temperature region shows a crossover to one which can be described well by a power law, D∝ (T-Tc )^γ . The critical temperature Tc is about 3500 K and the exponent γ is close to 0.941 for Al and to 0.925 for O particles. The glass phase transition temperature Tg for the Al{2}O{3} system is at anywhere around 2000 K.

Esr Spectra of Alkali-Metal Atoms on Helium Nanodroplets: a Theoretical Model for the Prediction of Helium Induced Hyperfine Structure Shifts

NASA Astrophysics Data System (ADS)

Hauser, Reas W.; Filatov, Michael; Ernst, Wolfgang E.

2013-06-01

We predict He-droplet-induced changes of the isotropic HFS constant a_{HFS} of the alkali-metal atoms M = Li, Na, K and Rb on the basis of a model description. Optically detected electron spin resonance spectroscopy has allowed high resolution measurements that show the influence of the helium droplet and its size on the unpaired electron spin density at the alkali nucleus. Our theoretical approach to describe this dependence is based on a combination of two well established techniques: Results of relativistic coupled-cluster calculations on the alkali-He dimers (energy and HFS constant as functions of the binding length) are mapped onto the doped-droplet-situation with the help of helium-density functional theory. We simulate doped droplets He_{N} with N ranging from 50 to 10000, using the diatomic alkali-He-potential energy curves as input. From the obtained density profiles we evaluate average distances between the dopant atom and its direct helium neighborhood. The distances are then set in relation to the variation of the HFS constant with binding length in the simplified alkali-He-dimer model picture. This method yields reliable relative shifts but involves a systematic absolute error. Hence, the absolute values of the shifts are tied to one experimentally determined HFS constant for ^{85}Rb-He_{N = 2000}. With this parameter choice we obtain results in good agreement with the available experimental data for Rb and K^{a,b} confirming the predicted 1/N trend of the functional dependence^{c}. M. Koch, G. Auböck, C. Callegari, and W. E. Ernst, Phys. Rev. Lett. 103, 035302-1-4 (2009) M. Koch, C. Callegari, and W. E. Ernst, Mol. Phys. 108 (7), 1005-1011 (2010) A. W. Hauser, T. Gruber, M. Filatov, and W. E. Ernst, ChemPhysChem (2013) online DOI: 10.1002/cphc.201200697

On the electrodynamics of moving particles in a quasi flat spacetime with Lorentz violation and its cosmological implications

NASA Astrophysics Data System (ADS)

Cruz, Cláudio Nassif

2016-06-01

This research aims to develop a new approach towards a consistent coupling of electromagnetic and gravitational fields, by using an electron that couples with a weak gravitational potential by means of its electromagnetic field. To accomplish this, we must first build a new model which provides the electromagnetic nature of both the mass and the energy of the electron, and which is implemented with the idea of γ-photon decay into an electron-positron pair. After this, we place the electron (or positron) in the presence of a weak gravitational potential given in the intergalactic medium, so that its electromagnetic field undergoes a very small perturbation, thus leading to a slight increase in the field’s electromagnetic energy density. This perturbation takes place by means of a tiny coupling constant ξ because gravity is a very weak interaction compared with the electromagnetic one. Thus, we realize that ξ is a new dimensionless universal constant, which reminds us of the fine structure constant α; however, ξ is much smaller than α because ξ takes into account gravity, i.e. ξ ∝G. We find ξ = V/c≅1.5302 × 10-22, where c is the speed of light and V ∝G(≅4.5876 × 10-14m/s) is a universal minimum speed that represents the lowest limit of speed for any particle. Such a minimum speed, unattainable by particles, represents a preferred reference frame associated with a background field that breaks the Lorentz symmetry. The metric of the flat spacetime shall include the presence of a uniform vacuum energy density, which leads to a negative pressure at cosmological scales (cosmological anti-gravity). The tiny values of the cosmological constant and the vacuum energy density will be successfully obtained in agreement with the observational data.

The Effects of ph on Structural and Optical Characterization of Iron Oxide Thin Films

NASA Astrophysics Data System (ADS)

Tezel, Fatma Meydaneri; Özdemir, Osman; Kariper, I. Afşin

In this study, the iron oxide thin films have been produced by chemical bath deposition (CBD) method as a function of pH onto amorphous glass substrates. The surface images of the films were investigated with scanning electron microscope (SEM). The crystal structures, orientation of crystallization, crystallite sizes, and dislocation density i.e. structural properties of the thin films were analyzed with X-ray diffraction (XRD). The optical band gap (Eg), optical transmission (T%), reflectivity (R%), absorption coefficient (α), refraction index (n), extinction coefficient (k) and dielectric constant (ɛ) of the thin films were investigated depending on pH, deposition time, solution temperature, substrate temperature, thickness of the films by UV-VIS spectrometer.

Periodicity of the density wake past a vortex ring in a stratified liquid

NASA Astrophysics Data System (ADS)

Prokhorov, V.

2009-04-01

Spatial coherent structure of the density wake past a vortex ring moving horizontally in viscid stratified liquid is experimentally revealed. It follows from analysis that repetition period of the structure is determined by rotation radial frequency (or mean vorticity) of the vortex core and toward speed of the vortex ring. The wake formation of the ring is considered in respect to vorticity shedding which produces velocity disturbances in ambient medium. In case of stratified liquid velocity fluctuations, in their turn, cause density field distortion. This process is superimposed by vortex core oscillations, and, in result, vorticity shedding will be not monotonous but modulated at some frequency. So, the density wake is periodically structured, and the spatial period is defined by intrinsic frequency of the core and forward speed of the ring. To support analysis, experiments were conducted in which vortex rings excited by spring-piston generator were observed with high-sensitive Schlieren instrument and computer-controlled camera. Experimental tank was filled with salt-stratified water of constant buoyancy period, vortex ring velocities range from 3 to 16 cm/s. Spatial period is derived from schlieren image using two independent methods, both 2D spectral analysis and geometry calculations of the vortex core. Spatial periods and vortex intrinsic frequencies calculated by both algorithms are in good agreement; they vary in power lows depending on vortex speed

Ab initio study of structural, elastic, and vibrational properties of transition-metal disilicides NbSi2 and TaSi2 in hexagonal C40 structure

NASA Astrophysics Data System (ADS)

Ertürk, Esra; Gürel, Tanju

2018-05-01

We present an ab initio study of structural, elastic and vibrational properties of transition-metal disilicides NbSi2 and TaSi2. The calculations have been carried out within the density-functional theory and linear-response formalism using norm-conserving pseudopotentials and a plane-wave basis. The calculated lattice parameters, bulk moduli, and elastic constants agree well with previous theoretical and experimental results. The calculated phonon frequencies at the Brillouin zone center are in good agreement with the reported Raman spectra and provide reference values for the future infrared and neutron phonon measurements. Phonon dispersion relations, mode Grüneisen parameters, and total and partial phonon density of states are also discussed. Mode Grüneisen parameters of NbSi2 and TaSi2 at Brillouin zone center show similar trends and all values are found to be positive. From phonon dispersion relations and phonon density of states, we have found a gap around 200 cm-1 for TaSi2, where the frequencies below this gap mainly belong to Ta vibrations and frequencies above the gap is mainly related with Si vibrations. In the case of NbSi2, there is no such gap and both Nb and Si atoms contribute to the phonon density of states in an energy range of 150-270 cm-1.

Study of electronic and magnetic properties of h-BN on Ni surfaces: A DFT approach

NASA Astrophysics Data System (ADS)

Sahoo, M. R.; Sahu, S.; Kushwaha, A. K.; Nayak, S.

2018-04-01

Hexagonal boron nitride (h-BN) is a promising material for implementation in spintronics due to large band gap, low spin-orbit coupling, and a small lattice mismatch to graphene and close-packedsurfaces of fcc-Ni(111). Electronic and magnetic properties of single layer hexagonal Boron Nitride (h-BN) on Ni (111) surface have been studied with density functional calculation. Since lattice constants of nickel surfaces are very close to that of h-BN, nickel acts as a good substrate. We found that the interaction between 2Pz - 3dz2 orbitals leads to change in electronic band structure as well as density of states which results spin polarization in h-BN.

Effect of annealing on the optical properties of amorphous Se79Te10Sb4Bi7 thin films

NASA Astrophysics Data System (ADS)

Nyakotyo, H.; Sathiaraj, T. S.; Muchuweni, E.

2017-07-01

Thin films of Se79Te10Sb4Bi7, were prepared by Electron beam deposition technique. The structure of the as-prepared and annealed films has been studied by X-ray diffraction and the surface morphology by the scanning electron microscope (SEM). These studies show that there is a gradual change in structure and the formation of some polycrystalline structures in the amorphous phases is observed when the Se79Te10Sb4Bi7 film is annealed in the temperature range of 333-393 K. The optical transmission of these films has been studied as a function of photon wavelength in the range 300-2500 nm. It has been found that the optical band gap Egopt decreased with increasing annealing temperature in the range 333-393 K. The Urbach energy (Eu), optical conductivity (σopt), imaginary (εi), and real (εr) parts of the complex dielectric constant (ε) and lattice dielectric constant (εL) were also determined. The changes noticed in optical parameters with increasing annealing temperature were explained on the basis of structural relaxation as well as change in defect states and density of localized states due to amorphous-crystalline transformation.

Measuring cosmological parameters

PubMed Central

Freedman, Wendy L.

1998-01-01

In this review, the status of measurements of the matter density (Ωm), the vacuum energy density or cosmological constant (ΩΛ), the Hubble constant (H0), and the ages of the oldest measured objects (t0) are summarized. Three independent types of methods for measuring the Hubble constant are considered: the measurement of time delays in multiply imaged quasars, the Sunyaev–Zel’dovich effect in clusters, and Cepheid-based extragalactic distances. Many recent independent dynamical measurements are yielding a low value for the matter density (Ωm ≈ 0.2–0.3). A wide range of Hubble constant measurements appear to be converging in the range of 60–80 km/sec per megaparsec. Areas where future improvements are likely to be made soon are highlighted—in particular, measurements of anisotropies in the cosmic microwave background. Particular attention is paid to sources of systematic error and the assumptions that underlie many of the measurement methods. PMID:9419315

Calculation of nuclear spin-spin coupling constants using frozen density embedding

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

Götz, Andreas W., E-mail: agoetz@sdsc.edu; Autschbach, Jochen; Visscher, Lucas, E-mail: visscher@chem.vu.nl

2014-03-14

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects inmore » the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.« less

Geomagnetic Storm Effects in the Low- to Middle-Latitude Upper Thermosphere

NASA Technical Reports Server (NTRS)

Burns, A. G.; Killeen, T. L.; Deng, W.; Carignan, G. R.; Roble, R. G.

1995-01-01

In this paper, we use data from the Dynamics Explorer 2 (DE 2) satellite and a theoretical simulation made by using the National Center for Atmospheric Research thermosphere/ionosphere general circulation model (NCAR-TIGCM) to study storm-induced changes in the structure of the upper thermosphere in the low- to middle-latitude (20 deg-40 deg N) region of the winter hemisphere. Our principal results are as follows: (1) The winds associated with the diurnal tide weaken during geomagnetic storms, causing primarily zonally oriented changes in the evening sector, few changes in the middle of the afternoon, a combination of zonal and meridional changes in the late morning region, and mainly meridional changes early in the morning; (2) Decreases in the magnitudes of the horizontal winds associated with the diurnal tide lead to a net downward tendency in the vertical winds blowing through a constant pressure surface; (3) Because of these changes in the vertical wind, there is an increase in compressional heating (or a decrease in cooling through expansion), and thus temperatures in the low- to middle-latitudes of the winter hemisphere increase; (4) Densities of all neutral species increase on a constant height surface, but the pattern of changes in the O/N2 ratio is not well ordered on these surfaces; (5) The pattern of changes in the O/N2 ratio is better ordered on constant pressure surfaces. The increases in this ratio on constant pressure surfaces in the low- to middle-latitude, winter hemisphere are caused by a more downward tendency in the vertical winds that blow through the constant pressure surfaces. Nitrogen-poor air is then advected downward through the pressure surface, increasing the O/N2 ratio; (6) The daytime geographical distribution of the modeled increases in the O/N2 ratio on a constant pressure surface in the low- to middle-latitudes of the winter hemisphere correspond very closely with those of increases in the modeled electron densities at the F2 peak.

Note: Formation of the nematic splay-bend in two-dimensional systems of bow-shaped particles

NASA Astrophysics Data System (ADS)

Karbowniczek, Paweł

2018-04-01

Recently, Tavarone et al. (J. Chem. Phys. 143, 114505 (2015)) discussed phase behavior of zig-zag and bow-shaped particles composed of three needles. The authors presented very interesting results of extensive Monte Carlo simulations with periodic boundary conditions in the constant-NVT and the constant-NPT ensembles. In addition to isotropic, nematic, and smectic phases, they identified a modulated nematic, which is actually the nematic splay-bend phase ($N_{SB}$), long-anticipated for bent-core systems (Europhys. Lett. 56, 247 (2001)). They also described isotropic-nematic and nematic-smectic transitions using Density Functional Theory in mean-field approximation. The authors, however, did not provided a theoretical description of the $N_{SB}$. Here, we present a simple theory of a phase transition to the $N_{SB}$ phase to fill the gap. In our study, we use Onsager-type Density Functional Theory with perfect order approximation and Meyer parametrization of modulated structures. We present results for arbitrary ratios of the length of central and side segments and opening angles of bow-shaped particles.

Calculation of Weibull strength parameters and Batdorf flow-density constants for volume- and surface-flaw-induced fracture in ceramics

NASA Technical Reports Server (NTRS)

Pai, Shantaram S.; Gyekenyesi, John P.

1988-01-01

The calculation of shape and scale parameters of the two-parameter Weibull distribution is described using the least-squares analysis and maximum likelihood methods for volume- and surface-flaw-induced fracture in ceramics with complete and censored samples. Detailed procedures are given for evaluating 90 percent confidence intervals for maximum likelihood estimates of shape and scale parameters, the unbiased estimates of the shape parameters, and the Weibull mean values and corresponding standard deviations. Furthermore, the necessary steps are described for detecting outliers and for calculating the Kolmogorov-Smirnov and the Anderson-Darling goodness-of-fit statistics and 90 percent confidence bands about the Weibull distribution. It also shows how to calculate the Batdorf flaw-density constants by uing the Weibull distribution statistical parameters. The techniques described were verified with several example problems, from the open literature, and were coded. The techniques described were verified with several example problems from the open literature, and were coded in the Structural Ceramics Analysis and Reliability Evaluation (SCARE) design program.

Ab initio studies of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine/1,3-dimethyl-2-imidazolidinone cocrystal under high pressure using dispersion corrected density functional theory

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

Gu, Bang-Ming; Lin, He; Zhu, Shun-Guan, E-mail: zhusguan@yahoo.com

A detailed study of structural, electronic, and thermodynamic properties of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)/1,3-dimethyl-2-imidazolidinone (DMI) cocrystal under the hydrostatic pressure of 0–100 GPa was performed by using dispersion-corrected density functional theory (DFT-D) method. The calculated crystal structure is in reasonable agreement with the experimental data at the ambient pressure. Based on the analysis of lattice constants, bond lengths, bond angles, and dihedral angles under compression, it is found that HMX molecules in HMX/DMI cocrystal are seriously distorted. In addition, as the pressure increases, the band gap decreases gradually, which suggests that HMX/DMI cocrystal is becoming more metallic. Some important intermolecular interactions between HMXmore » and DMI are also observed in the density of states spectrum. Finally, its thermodynamic properties were characterized, and the results show that HMX/DMI cocrystal is more easily formed in the low pressure.« less

Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

NASA Astrophysics Data System (ADS)

Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

2018-04-01

Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

Density-dependent home-range size revealed by spatially explicit capture–recapture

USGS Publications Warehouse

Efford, M.G.; Dawson, Deanna K.; Jhala, Y.V.; Qureshi, Q.

2016-01-01

The size of animal home ranges often varies inversely with population density among populations of a species. This fact has implications for population monitoring using spatially explicit capture–recapture (SECR) models, in which both the scale of home-range movements σ and population density D usually appear as parameters, and both may vary among populations. It will often be appropriate to model a structural relationship between population-specific values of these parameters, rather than to assume independence. We suggest re-parameterizing the SECR model using kp = σp √Dp, where kp relates to the degree of overlap between home ranges and the subscript p distinguishes populations. We observe that kp is often nearly constant for populations spanning a range of densities. This justifies fitting a model in which the separate kp are replaced by the single parameter k and σp is a density-dependent derived parameter. Continuous density-dependent spatial variation in σ may also be modelled, using a scaled non-Euclidean distance between detectors and the locations of animals. We illustrate these methods with data from automatic photography of tigers (Panthera tigris) across India, in which the variation is among populations, from mist-netting of ovenbirds (Seiurus aurocapilla) in Maryland, USA, in which the variation is within a single population over time, and from live-trapping of brushtail possums (Trichosurus vulpecula) in New Zealand, modelling spatial variation within one population. Possible applications and limitations of the methods are discussed. A model in which kp is constant, while density varies, provides a parsimonious null model for SECR. The parameter k of the null model is a concise summary of the empirical relationship between home-range size and density that is useful in comparative studies. We expect deviations from this model, particularly the dependence of kp on covariates, to be biologically interesting.

High modulation bandwidth of a light-emitting diode with surface plasmon coupling (Conference Presentation)

NASA Astrophysics Data System (ADS)

Lin, Chun-Han; Tu, Charng-Gan; Yao, Yu-Feng; Chen, Sheng-Hung; Su, Chia-Ying; Chen, Hao-Tsung; Kiang, Yean-Woei; Yang, Chih-Chung

2017-02-01

Besides lighting, LEDs can be used for indoor data transmission. Therefore, a large modulation bandwidth becomes an important target in the development of visible LED. In this regard, enhancing the radiative recombination rate of carriers in the quantum wells of an LED is a useful method since the modulation bandwidth of an LED is related to the carrier decay rate besides the device RC time constant To increase the carrier decay rate in an LED without sacrificing its output power, the technique of surface plasmon (SP) coupling in an LED is useful. In this paper, the increases of modulation bandwidth by reducing mesa size, decreasing active layer thickness, and inducing SP coupling in blue- and green-emitting LEDs are illustrated. The results are demonstrated by comparing three different LED surface structures, including bare p-type surface, GaZnO current spreading layer, and Ag nanoparticles (NPs) for inducing SP coupling. In a single-quantum-well, blue-emitting LED with a circular mesa of 10 microns in radius, SP coupling results in a modulation bandwidth of 528.8 MHz, which is believed to be the record-high level. A smaller RC time constant can lead to a higher modulation bandwidth. However, when the RC time constant is smaller than 0.2 ns, its effect on modulation bandwidth saturates. The dependencies of modulation bandwidth on injected current density and carrier decay time confirm that the modulation bandwidth is essentially inversely proportional to a time constant, which is inversely proportional to the square-root of carrier decay rate and injected current density.

Effect of microvascular distribution and its density on interstitial fluid pressure in solid tumors: A computational model.

PubMed

Mohammadi, M; Chen, P

2015-09-01

Solid tumors with different microvascular densities (MVD) have been shown to have different outcomes in clinical studies. Other studies have demonstrated the significant correlation between high MVD, elevated interstitial fluid pressure (IFP) and metastasis in cancers. Elevated IFP in solid tumors prevents drug macromolecules reaching most cancerous cells. To overcome this barrier, antiangiogenesis drugs can reduce MVD within the tumor and lower IFP. A quantitative approach is essential to compute how much reduction in MVD is required for a specific tumor to reach a desired amount of IFP for drug delivery purposes. Here we provide a computational framework to investigate how IFP is affected by the tumor size, the MVD, and location of vessels within the tumor. A general physiologically relevant tumor type with a heterogenous vascular structure surrounded by normal tissue is utilized. Then the continuity equation, Darcy's law, and Starling's equation are applied in the continuum mechanics model, which can calculate IFP for different cases of solid tumors. High MVD causes IFP elevation in solid tumors, and IFP distribution correlates with microvascular distribution within tumor tissue. However, for tumors with constant MVD but different microvascular structures, the average values of IFP were found to be the same. Moreover, for a constant MVD and vascular distribution, an increase in tumor size leads to increased IFP. Copyright © 2015 Elsevier Inc. All rights reserved.

High-power piezoelectric characteristics of textured bismuth layer structured ferroelectric ceramics.

PubMed

Ogawa, Hirozumi; Kawada, Shinichiro; Kimura, Masahiko; Shiratsuyu, Kousuke; Sakabe, Yukio

2007-12-01

Abstract-The high-power piezoelectric characteristics in h001i oriented ceramics of bismuth layer structured ferroelectrics (BLSF), SrBi(2)Nb(2)O(9) (SBN), (Bi,La)(4)Ti(3)O(12) (BLT), and CaBi(4)Ti(4)O(15) (CBT), were studied by a constant voltage driving method. These textured ceramics were fabricated by a templated grain growth (TGG) method, and their Lotgering factors were 95%, 97%, and 99%, respectively. The vibration velocities of the longitudinal mode (33-mode) increased proportionally to an applied electric field up to 2.5 m/s in these textured BLSF ceramics, although, the vibration velocity of the 33-mode was saturated at more than 1.0 m/s in the Pb(Mn,Nb)O(3)-PZT ceramics. The resonant frequencies were constant up to the vibration velocity of 2.5 m/s in the SBN and CBT textured ceramics; however, the resonant frequency decreased with increasing over the vibration velocity of 1.5 m/s in the BLT textured ceramics. The dissipation power density of the BLT was almost the same as that of the Pb(Mn,Nb)O(3)-PZT ceramics. However, the dissipation power densities of the SBN and CBT were lower than those of the BLT and Pb(Mn,Nb)O(3)-PZT ceramics. The textured SBN and CBT ceramics are good candidates for high-power piezoelectric applications.

Molecular dynamics study of nano-porous materials—Enhancement of mobility of Li ions in lithium disilicate

NASA Astrophysics Data System (ADS)

Habasaki, Junko

2016-11-01

In several nano-porous materials and their composites, enhancement of ionic conductivity has been reported and several mechanisms having different origins have been proposed so far. In the present work, ionic motion of Li ions in porous lithium disilicates is examined by molecular dynamics simulation in the constant volume conditions and the enhancement of the dynamics is predicted. Structures and dynamics of ions in a nano-porous system were characterized and visualized to clarify the mechanism of the enhancement. The diffusion coefficient of Li ions has shown the maximum in the medium density (and porosity) region, and near the maximum, shortening of the nearly constant loss region in the mean squared displacement of ions as well as changes of the structures of the coordination polyhedra, LiOx is found. It suggests that the loosening of the cage, which increases the jump rate of ions, is an origin of the enhancement. When larger (but still in a nano-scale) voids are formed with a further decrease of density, more tight cages are reconstructed and the diffusion coefficient decreases again. These behaviors are closely related to the residual stress in the system. It is noteworthy that the explanation is not based on the percolation of the path only or formation of boundaries, although the former also affects the dynamics.

Solar wind structure suggested by bimodal correlations of solar wind speed and density between the spacecraft SOHO and Wind

NASA Astrophysics Data System (ADS)

Ogilvie, K. W.; Coplan, M. A.; Roberts, D. A.; Ipavich, F.

2007-08-01

We calculate the cross-spacecraft maximum lagged-cross-correlation coefficients for 2-hour intervals of solar wind speed and density measurements made by the plasma instruments on the Solar and Heliospheric Observatory (SOHO) and Wind spacecraft over the period from 1996, the minimum of solar cycle 23, through the end of 2005. During this period, SOHO was located at L1, about 200 R E upstream from the Earth, while Wind spent most of the time in the interplanetary medium at distances of more than 100 R E from the Earth. Yearly histograms of the maximum, time-lagged correlation coefficients for both the speed and density are bimodal in shape, suggesting the existence of two distinct solar wind regimes. The larger correlation coefficients we suggest are due to structured solar wind, including discontinuities and shocks, while the smaller are likely due to Alfvénic turbulence. While further work will be required to firmly establish the physical nature of the two populations, the results of the analysis are consistent with a solar wind that consists of turbulence from quiet regions of the Sun interspersed with highly filamentary structures largely convected from regions in the inner solar corona. The bimodal appearance of the distributions is less evident in the solar wind speed than in the density correlations, consistent with the observation that the filamentary structures are convected with nearly constant speed by the time they reach 1 AU. We also find that at solar minimum the fits for the density correlations have smaller high-correlation components than at solar maximum. We interpret this as due to the presence of more relatively uniform Alfvénic regions at solar minimum than at solar maximum.

Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides.

PubMed

Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye B; Ruud, Kenneth

2015-08-11

We present an implementation of the nuclear spin-rotation (SR) constants based on the relativistic four-component Dirac-Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree-Fock and Kohn-Sham theory, allowing assessment of both pure and hybrid exchange-correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a noncollinear generalized gradient approximation (GGA) has been used. The present approach enforces a restricted kinetic balance condition for the small-component basis at the integral level, leading to very efficient calculations of the property. We apply the methodology to study relativistic effects on the spin-rotation constants by performing calculations on XHn (n = 1-4) for all elements X in the p-block of the periodic table and comparing the effects of relativity on the nuclear SR tensors to that observed for the nuclear magnetic shielding tensors. Correlation effects as described by the density-functional theory are shown to be significant for the spin-rotation constants, whereas the differences between the use of GGA and hybrid density functionals are much smaller. Our calculated relativistic spin-rotation constants at the DFT level of theory are only in fair agreement with available experimental data. It is shown that the scaling of the relativistic effects for the spin-rotation constants (varying between Z(3.8) and Z(4.5)) is as strong as for the chemical shieldings but with a much smaller prefactor.

Computation of Nonretarded London Dispersion Coefficients and Hamaker Constants of Copper Phthalocyanine.

PubMed

Zhao, Yan; Ng, Hou T; Hanson, Eric; Dong, Jiannan; Corti, David S; Franses, Elias I

2010-02-09

A time-dependent density functional theory (TDDFT) scheme has been validated for predictions of the dispersion coefficients of five molecules (H2O, NH3, CO2, C6H6, and pentane) and for predictions of the static dipole polarizabilities of three organometallic compounds (TiCl4, OsO4, and Ge(CH3)4). The convergence of grid spacing has been examined, and two types of pseudopotentials and 13 density functionals have been tested. The nonretarded Hamaker constants A11 are calculated by employing a semiempirical parameter a along with the standard Hamaker constant equation. The parameter a is optimized against six accurate Hamaker constants obtained from the full Lifshitz theory. The dispersion coefficients of copper phthalocyanine CuPc and CuPc-SO3H are then computed. Using the theoretical densities of ρ1 = 1.63 and 1.62 g/cm(3), the Hamaker constants A11 of crystalline α-CuPc and β-CuPc are found to be 14.73 × 10(-20) and 14.66 × 10(-20) J, respectively. Using the experimentally derived density of ρ1 = 1.56 g/cm(3) for a commercially available β-CuPc (nanoparticles of ∼90 nm hydrodynamic diameter), A11 = 13.52 × 10(-20) J is found. Its corresponding effective Hamaker constant in water (A121) is calculated to be 3.07 × 10(-20) J. All computed A11 values for CuPc are noted to be higher than those reported previously.

Competition in size-structured populations: mechanisms inducing cohort formation and population cycles.

PubMed

de Roos, André M; Persson, Lennart

2003-02-01

In this paper we investigate the consequences of size-dependent competition among the individuals of a consumer population by analyzing the dynamic properties of a physiologically structured population model. Only 2 size-classes of individuals are distinguished: juveniles and adults. Juveniles and adults both feed on one and the same resource and hence interact by means of exploitative competition. Juvenile individuals allocate all assimilated energy into development and mature on reaching a fixed developmental threshold. The combination of this fixed threshold and the resource-dependent developmental rate, implies that the juvenile delay between birth and the onset of reproduction may vary in time. Adult individuals allocate all assimilated energy to reproduction. Mortality of both juveniles and adults is assumed to be inversely proportional to the amount of energy assimilated. In this setting we study how the dynamics of the population are influenced by the relative foraging capabilities of juveniles and adults. In line with results that we previously obtained in size-structured consumer-resource models with pulsed reproduction, population cycles primarily occur when either juveniles or adults have a distinct competitive advantage. When adults have a larger per capita feeding rate and are hence competitively superior to juveniles, population oscillations occur that are primarily induced by the fact that the duration of the juvenile period changes with changing food conditions. These cycles do not occur when the juvenile delay is a fixed parameter. When juveniles are competitively superior, two different types of population fluctuations can occur: (1) rapid, low-amplitude fluctuations having a period of half the juvenile delay and (2) slow, large-amplitude fluctuations characterized by a period, which is roughly equal to the juvenile delay. The analysis of simplified versions of the structured model indicates that these two types of oscillations also occur if mortality and/or development is independent of food density, i.e. in a situation with a constant juvenile developmental delay and a constant, food-independent background mortality. Thus, the oscillations that occur when juveniles are more competitive are induced by the juvenile delay per se. When juveniles exert a larger foraging pressure on the shared resource, maturation implies an increase not only in adult density, but also in food density and consequently fecundity. Our analysis suggests that this correlation in time between adult density and fecundity is crucial for the occurrence of population cycles when juveniles are competitively superior.

Structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 phases from first-principles calculations

NASA Astrophysics Data System (ADS)

Li, X. D.; Li, K.; Wei, C. H.; Han, W. D.; Zhou, N. G.

2018-06-01

The structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 are systematically investigated by using first-principles calculations method based on density functional theory (DFT). The calculated formation enthalpies and cohesive energies show that CaSi2 possesses the greatest structural stability and CaSi has the strongest alloying ability. The structural stability of the three phases is compared according to electronic structures. Further analysis on electronic structures indicates that the bonding of these phases exhibits the combinations of metallic, covalent, and ionic bonds. The elastic constants are calculated, and the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor of polycrystalline materials are deduced. Additionally, the thermodynamic properties were theoretically predicted and discussed.

Hydrogen slush density reference system

NASA Technical Reports Server (NTRS)

Weitzel, D. H.; Lowe, L. T.; Ellerbruch, D. A.; Cruz, J. E.; Sindt, C. F.

1971-01-01

A hydrogen slush density reference system was designed for calibration of field-type instruments and/or transfer standards. The device is based on the buoyancy principle of Archimedes. The solids are weighed in a low-mass container so arranged that solids and container are buoyed by triple-point liquid hydrogen during the weighing process. Several types of hydrogen slush density transducers were developed and tested for possible use as transfer standards. The most successful transducers found were those which depend on change in dielectric constant, after which the Clausius-Mossotti function is used to relate dielectric constant and density.

Pressure-induced elastic, electronic and optical properties of Ba(Mg1/3Nb2/3)O3 using first principles calculations

NASA Astrophysics Data System (ADS)

Islam, A. K. M. Farid Ul; Liton, M. N. H.; Anowar, M. G. M.

2018-06-01

The pressure dependent mechanical stability, electronic structure and optical properties of Ba(Mg1/3Nb2/3)O3 (BMN) perovskite have been investigated in the framework of the density functional theory. Geometry optimization shows that the BMN possesses more compressibility along c-axis. The dependency of the elastic constants, the aggregated elastic moduli (B, G) and the elastic anisotropy on pressure has also been studied. BMN shows brittle character at ambient pressure but it becomes ductile, and also stiffer and anisotropic nature due to external pressure. Electronic structure indicates the conversion of indirect to direct band gap with increasing pressure. Dominated ionic character of BMN is confirmed from the bond population analysis. By analyzing the optical spectra, a red shift at the band edge is observed in the visible range indicating the band gap tuning. It is seen that the static dielectric constant increases with pressure.

Intramolecular vibrational energy redistribution and intermolecular energy transfer of benzene in supercritical CO 2: measurements from the gas phase up to liquid densities

NASA Astrophysics Data System (ADS)

von Benten, R.; Charvat, A.; Link, O.; Abel, B.; Schwarzer, D.

2004-03-01

Femtosecond pump probe spectroscopy was employed to measure intramolecular vibrational energy redistribution (IVR) and intermolecular vibrational energy transfer (VET) of benzene in the gas phase and in supercritical (sc) CO 2. We observe two IVR time scales the faster of which proceeds within τ IVR(1)<0.5 ps. The slower IVR component has a time constant of τ IVR(2)=(48±5) ps in the gas phase and in scCO 2 is accelerated by interactions with the solvent. At the highest CO 2 density it is reduced to τ IVR(2)=(6±1) ps. The corresponding IVR rate constants show a similar density dependence as the VET rate constants. Model calculations suggest that both quantities correlate with the local CO 2 density in the immediate surrounding of the benzene molecule.

Surface alteration and physical properties of glass from the Cretaceous-Tertiary boundary

USGS Publications Warehouse

Barkatt, A.; Sang, J.C.; Thorpe, A.N.; Senftle, F.E.; Talmy, I.G.; Norr, M.K.; Mazer, J.J.; Izett, G.; Sigurdsson, Haraldur

1994-01-01

The scalloped surface feature on Cretaceous-Tertiary boundary glass is often explained as being due to terrestrial aqueous leaching. Leaching of man-made glass results in a reduction in density of the glass. Also, Fe, because of its relative insolubility, is concentrated by the leaching process. Thus, the Haitian glass specimens which have been heavily altered should have a thin rim of less dense glass in which the Fe is concentrated compared to the core glass. The higher Fe concentration in the rim glass should cause it to have an enhanced Curie constant and a lower density compared to the unaltered glass. The magnetic Curie constant, density, and scanning electron microscopic studies were made on altered specimens of Haitian glass and also on specimens showing a minimum of alteration. The results show that the less altered samples have the highest density and the lowest Curie constant. The data substantiate the terrestrial hypothesis. ?? 1994.

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

San Fabián, J.; Omar, S.; García de la Vega, J. M., E-mail: garcia.delavega@uam.es

The effect of a fraction of Hartree-Fock exchange on the calculated spin-spin coupling constants involving fluorine through a hydrogen bond is analyzed in detail. Coupling constants calculated using wavefunction methods are revisited in order to get high-level calculations using the same basis set. Accurate MCSCF results are obtained using an additive approach. These constants and their contributions are used as a reference for density functional calculations. Within the density functional theory, the Hartree-Fock exchange functional is split in short- and long-range using a modified version of the Coulomb-attenuating method with the SLYP functional as well as with the original B3LYP.more » Results support the difficulties for calculating hydrogen bond coupling constants using density functional methods when fluorine nuclei are involved. Coupling constants are very sensitive to the Hartree-Fock exchange and it seems that, contrary to other properties, it is important to include this exchange for short-range interactions. Best functionals are tested in two different groups of complexes: those related with anionic clusters of type [F(HF){sub n}]{sup −} and those formed by difluoroacetylene and either one or two hydrogen fluoride molecules.« less

Electronic Band Structure of Helical Polyisocyanides.

PubMed

Champagne, Benoît; Liégeois, Vincent; Fripiat, Joseph G; Harris, Frank E

2017-10-19

Restricted Hartree-Fock computations are reported for a methyl isocyanide polymer (repeating unit -C═N-CH 3 ), whose most stable conformation is expected to be a helical chain. The computations used a standard contracted Gaussian orbital set at the computational levels STO-3G, 3-21G, 6-31G, and 6-31G**, and studies were made for two line-group configurations motivated by earlier work and by studies of space-filling molecular models: (1) A structure of line-group symmetry L9 5 , containing a 9-fold screw axis with atoms displaced in the axial direction by 5/9 times the lattice constant, and (2) a structure of symmetry L4 1 that had been proposed, containing a 4-fold screw axis with translation by 1/4 of the lattice constant. Full use of the line-group symmetry was employed to cause most of the computational complexity to depend only on the size of the asymmetric repeating unit. Data reported include computed bond properties, atomic charge distribution, longitudinal polarizability, band structure, and the convoluted density of states. Most features of the description were found to be insensitive to the level of computational approximation. The work also illustrates the importance of exploiting line-group symmetry to extend the range of polymer structural problems that can be treated computationally.

Nuclear shielding constants by density functional theory with gauge including atomic orbitals

NASA Astrophysics Data System (ADS)

Helgaker, Trygve; Wilson, Philip J.; Amos, Roger D.; Handy, Nicholas C.

2000-08-01

Recently, we introduced a new density-functional theory (DFT) approach for the calculation of NMR shielding constants. First, a hybrid DFT calculation (using 5% exact exchange) is performed on the molecule to determine Kohn-Sham orbitals and their energies; second, the constants are determined as in nonhybrid DFT theory, that is, the paramagnetic contribution to the constants is calculated from a noniterative, uncoupled sum-over-states expression. The initial results suggested that this semiempirical DFT approach gives shielding constants in good agreement with the best ab initio and experimental data; in this paper, we further validate this procedure, using London orbitals in the theory, having implemented DFT into the ab initio code DALTON. Calculations on a number of small and medium-sized molecules confirm that our approach produces shieldings in excellent agreement with experiment and the best ab initio results available, demonstrating its potential for the study of shielding constants of large systems.

Density-ratio effects on buoyancy-driven variable-density turbulent mixing

NASA Astrophysics Data System (ADS)

Aslangil, Denis; Livescu, Daniel; Banerjee, Arindam

2017-11-01

Density-ratio effects on the turbulent mixing of two incompressible, miscible fluids with different densities subject to constant acceleration are studied by means of high-resolution Direct Numerical Simulations. In a triply periodic domain, turbulence is generated by stirring in response to the differential buoyancy forces within the flow. Later, as the fluids become molecularly mixed, dissipation starts to overcome turbulence generation by bouyancy. Thus, the flow evolution includes both turbulence growth and decay, and it displays features present in the core region of the mixing layer of the Rayleigh-Taylor as well as Richtmyer-Meshkov instabilities. We extend the previous studies by investigating a broad range of density-ratio, from 1-14.4:1, corresponding to Atwood numbers of 0.05-0.87. Here, we focus on the Atwood number dependence of mixing-efficiency, that is defined based on the energy-conversion ratios from potential energy to total and turbulent kinetic energies, the decay characteristics of buoyancy-assisted variable-density homogeneous turbulence, and the effects of high density-ratios on the turbulence structure and mixing process. Authors acknowledge financial support from DOE-SSAA (DE-NA0003195) and NSF CAREER (#1453056) awards.

A parametric study on hydraulic conductivity and self-healing properties of geotextile clay liners used in landfills.

PubMed

Parastar, Fatemeh; Hejazi, Sayyed Mahdi; Sheikhzadeh, Mohammad; Alirezazadeh, Azam

2017-11-01

Nowadays, the raise of excessive generation of solid wastes is considered as a major environmental concern due to the fast global population growth. The contamination of groundwater from landfill leachate compromises every living creature. Geotextile clay liner (GCL) that has a sandwich structure with two fibrous sheets and a clay core can be considered as an engineered solution to prevent hazardous pollutants from entering into groundwater. The main objective of the present study is therefore to enhance the performance of GCL structures. By changing some structural factors such as clay type (sodium vs. calcium bentonite), areal density of clay, density of geotextile, geotextile thickness, texture type (woven vs. nonwoven), and needle punching density a series of GCL samples were fabricated. Water pressure, type of cover soil and overburden pressure were the environmental variables, while the response variables were hydraulic conductivity and self-healing rate of GCL. Rigid wall constant head permeability test was conducted on all the samples. The outlet water flow was measured and evaluated at a defined time period and the hydraulic conductivity was determined for each sample. In the final stage, self-healing properties of samples were investigated and an analytical model was used to explain the results. It was found that higher Montmorillonite content of clay, overburden pressure, needle punching density and areal density of clay poses better self-healing properties and less hydraulic conductivity, meanwhile, an increase in water pressure increases the hydraulic conductivity. Moreover, the observations were aligned with the analytical model and indicated that higher fiber inclusion as a result of higher needle-punching density produces closer contact between bentonite and fibers, reduces hydraulic conductivity and increases self-healing properties. Copyright © 2017 Elsevier Ltd. All rights reserved.

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics.

PubMed

Peverati, Roberto; Truhlar, Donald G

2014-03-13

Kohn-Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange-correlation (xc) functionals. The objective of our work has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading--as a long-range goal--to a functional with good accuracy for all problems, i.e. a universal functional. To guide our path towards that goal and to measure our progress, we have developed-building on earlier work of our group-a set of databases of reference data for a variety of energetic and structural properties in chemistry and physics. These databases include energies of molecular processes, such as atomization, complexation, proton addition and ionization; they also include molecular geometries and solid-state lattice constants, chemical reaction barrier heights, and cohesive energies and band gaps of solids. For this paper, we gather many of these databases into four comprehensive databases, two with 384 energetic data for chemistry and solid-state physics and another two with 68 structural data for chemistry and solid-state physics, and we test two wave function methods and 77 density functionals (12 Minnesota meta functionals and 65 others) in a consistent way across this same broad set of data. We especially highlight the Minnesota density functionals, but the results have broader implications in that one may see the successes and failures of many kinds of density functionals when they are all applied to the same data. Therefore, the results provide a status report on the quest for a universal functional.

General theoretical description of angle-resolved photoemission spectroscopy of van der Waals structures

NASA Astrophysics Data System (ADS)

Amorim, B.

2018-04-01

We develop a general theory to model the angle-resolved photoemission spectroscopy (ARPES) of commensurate and incommensurate van der Waals (vdW) structures, formed by lattice mismatched and/or misaligned stacked layers of two-dimensional materials. The present theory is based on a tight-binding description of the structure and the concept of generalized umklapp processes, going beyond previous descriptions of ARPES in incommensurate vdW structures, which are based on continuous, low-energy models, being limited to structures with small lattice mismatch/misalignment. As applications of the general formalism, we study the ARPES bands and constant energy maps for two structures: twisted bilayer graphene and twisted bilayer MoS2. The present theory should be useful in correctly interpreting experimental results of ARPES of vdW structures and other systems displaying competition between different periodicities, such as two-dimensional materials weakly coupled to a substrate and materials with density wave phases.

Electron wind in strong wave guide fields

NASA Astrophysics Data System (ADS)

Krienen, F.

1985-03-01

The X-ray activity observed near highly powered waveguide structures is usually caused by local electric discharges originating from discontinuities such as couplers, tuners or bends. In traveling waves electrons move in the direction of the power flow. Seed electrons can multipactor in a traveling wave, the moving charge pattern is different from the multipactor in a resonant structure and is self-extinguishing. The charge density in the wave guide will modify impedance and propagation constant of the wave guide. The radiation level inside the output wave guide of the SLAC, 50 MW, S-band, klystron is estimated. Possible contributions of radiation to window failure are discussed.

Materials for high-temperature thermoelectric conversion

NASA Technical Reports Server (NTRS)

Feigelson, R. S.; Elwell, D.

1983-01-01

High boron materials of high efficiency for thermoelectric power generation and capable of prolonged operation at temperatures over 1200 C are discussed. Background theoretical studies indicated that the low carrier mobility of materials with beta boron and related structures is probably associated with the high density of traps. Experimental work was mainly concerned with silicon borides in view of promising data from European laboratories. A systematic study using structure determination and lattice constant measurements failed to confirm the existence of an SiBn phase. Only SiB6 and a solid solution of silicon in beta boron with a maximum solid solubility of 5.5-6 at % at 1650 C were found.

Pressure induced structural phase transition in solid oxidizer KClO3: A first-principles study

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Ghule, Vikas D.; Vaitheeswaran, G.

2013-05-01

High pressure behavior of potassium chlorate (KClO3) has been investigated from 0 to 10 GPa by means of first principles density functional theory calculations. The calculated ground state parameters, transition pressure, and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO3 undergoes a pressure induced first order phase transition with an associated volume collapse of 6.4% from monoclinic (P21/m) → rhombohedral (R3m) structure at 2.26 GPa, which is in good accord with experimental observation. However, the transition pressure was found to underestimate (0.11 GPa) and overestimate (3.57 GPa) using local density approximation and generalized gradient approximation functionals, respectively. Mechanical stability of both the phases is explained from the calculated single crystal elastic constants. In addition, the zone center phonon frequencies have been calculated using density functional perturbation theory at ambient as well as at high pressure and the lattice modes are found to soften under pressure between 0.6 and 1.2 GPa. The present study reveals that the observed structural phase transition leads to changes in the decomposition mechanism of KClO3 which corroborates with the experimental results.

Pressure induced structural phase transition in solid oxidizer KClO3: a first-principles study.

PubMed

Yedukondalu, N; Ghule, Vikas D; Vaitheeswaran, G

2013-05-07

High pressure behavior of potassium chlorate (KClO3) has been investigated from 0 to 10 GPa by means of first principles density functional theory calculations. The calculated ground state parameters, transition pressure, and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO3 undergoes a pressure induced first order phase transition with an associated volume collapse of 6.4% from monoclinic (P2(1)/m) → rhombohedral (R3m) structure at 2.26 GPa, which is in good accord with experimental observation. However, the transition pressure was found to underestimate (0.11 GPa) and overestimate (3.57 GPa) using local density approximation and generalized gradient approximation functionals, respectively. Mechanical stability of both the phases is explained from the calculated single crystal elastic constants. In addition, the zone center phonon frequencies have been calculated using density functional perturbation theory at ambient as well as at high pressure and the lattice modes are found to soften under pressure between 0.6 and 1.2 GPa. The present study reveals that the observed structural phase transition leads to changes in the decomposition mechanism of KClO3 which corroborates with the experimental results.

Galaxy clusters and cold dark matter - A low-density unbiased universe?

NASA Technical Reports Server (NTRS)

Bahcall, Neta A.; Cen, Renyue

1992-01-01

Large-scale simulations of a universe dominated by cold dark matter (CDM) are tested against two fundamental properties of clusters of galaxies: the cluster mass function and the cluster correlation function. We find that standard biased CDM models are inconsistent with these observations for any bias parameter b. A low-density, low-bias CDM-type model, with or without a cosmological constant, appears to be consistent with both the cluster mass function and the cluster correlations. The low-density model agrees well with the observed correlation function of the Abell, Automatic Plate Measuring Facility (APM), and Edinburgh-Durham cluster catalogs. The model is in excellent agreement with the observed dependence of the correlation strength on cluster mean separation, reproducing the measured universal dimensionless cluster correlation. The low-density model is also consistent with other large-scale structure observations, including the APM angular galaxy-correlations, and for lambda = 1-Omega with the COBE results of the microwave background radiation fluctuations.

Theory of diffusion of active particles that move at constant speed in two dimensions.

PubMed

Sevilla, Francisco J; Gómez Nava, Luis A

2014-08-01

Starting from a Langevin description of active particles that move with constant speed in infinite two-dimensional space and its corresponding Fokker-Planck equation, we develop a systematic method that allows us to obtain the coarse-grained probability density of finding a particle at a given location and at a given time in arbitrary short-time regimes. By going beyond the diffusive limit, we derive a generalization of the telegrapher equation. Such generalization preserves the hyperbolic structure of the equation and incorporates memory effects in the diffusive term. While no difference is observed for the mean-square displacement computed from the two-dimensional telegrapher equation and from our generalization, the kurtosis results in a sensible parameter that discriminates between both approximations. We carry out a comparative analysis in Fourier space that sheds light on why the standard telegrapher equation is not an appropriate model to describe the propagation of particles with constant speed in dispersive media.

Ab - initio study of rare earth magnesium alloy: TbMg

NASA Astrophysics Data System (ADS)

Kumari, Meena; Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2018-05-01

The structural, electronic and magnetic properties of TbMg were analyzed by using full-potential linearized augmented plane wave method. This intermetallic is stable in structure CsCl (B2 phase) with space group Pm-3m. In electronic properties, we show the electronic band structure and density of states plots. These plots show that this alloy have metallic character because there is no band gap between the valance band and conduction band at Fermi level. The structural properties, i.e. equilibrium lattice constant, bulk modulus and its pressure derivative, energy and volume show good agreement with available data. In this paper, we also present the total magnetic moment along with the magnetic moment on the atomic and interstitial sites of TbMg intermetallic in B2 phase.

Terahertz Spectroscopy and Solid-State Density Functional Theory Calculations of Cyanobenzaldehyde Isomers.

PubMed

Dash, Jyotirmayee; Ray, Shaumik; Nallappan, Kathirvel; Kaware, Vaibhav; Basutkar, Nitin; Gonnade, Rajesh G; Ambade, Ashootosh V; Joshi, Kavita; Pesala, Bala

2015-07-23

Spectral signatures in the terahertz (THz) frequency region are mainly due to bulk vibrations of the molecules. These resonances are highly sensitive to the relative position of atoms in a molecule as well as the crystal packing arrangement. To understand the variation of THz resonances, THz spectra (2-10 THz) of three structural isomers: 2-, 3-, and 4-cyanobenzaldehyde have been studied. THz spectra obtained from Fourier transform infrared (FTIR) spectrometry of these isomers show that the resonances are distinctly different especially below 5 THz. For understanding the intermolecular interactions due to hydrogen bonds, four molecule cluster simulations of each of the isomers have been carried out using the B3LYP density functional with the 6-31G(d,p) basis set in Gaussian09 software and the compliance constants are obtained. However, to understand the exact reason behind the observed resonances, simulation of each isomer considering the full crystal structure is essential. The crystal structure of each isomer has been determined using X-ray diffraction (XRD) analysis for carrying out crystal structure simulations. Density functional theory (DFT) simulations using CRYSTAL14 software, utilizing the hybrid density functional B3LYP, have been carried out to understand the vibrational modes. The bond lengths and bond angles from the optimized structures are compared with the XRD results in terms of root-mean-square-deviation (RMSD) values. Very low RMSD values confirm the overall accuracy of the results. The simulations are able to predict most of the spectral features exhibited by the isomers. The results show that low frequency modes (<3 THz) are mediated through hydrogen bonds and are dominated by intermolecular vibrations.

Structure and dynamics in self-organized C60 fullerenes.

PubMed

Patnaik, Archita

2007-01-01

This manuscript on 'structure and dynamics in self-organized C60 fullerenes' has three sections dealing with: (A) pristine C60 aggregate structure and geometry in solvents of varying dielectric constant. Here, using positronium (Ps) as a fundamental probe which maps changes in the local electron density of the microenvironment, the onset concentration for stable C60 aggregate formation and its phase behavior is deduced from the specific interactions of the Ps atom with the surrounding. (B) A novel methanofullerene dyad, based on a hydrophobic (acceptor C60 moiety)-hydrophilic (bridge with benzene and ester functionalities)-hydrophobic (donor didodecyloxybenzene) network is chosen for investigation of characteristic self-assembly it undergoes leading to supramolecular aggregates. The pi-electronic amphiphile, necessitating a critical dielectric constant epsilon > or = 30 in binary THF-water mixtures, dictated the formation of bilayer vesicles as precursors for spherical fractal aggregates upon complete dyad extraction into a more polar water phase. (C) While the molecular orientation is dependent on the packing density, the ordering of the molecular arrangement, indispensable for self-assembly depends on the balance between the structures demanded by inter-molecular and molecule-substrate interactions. The molecular orientation in a monolayer affects the orientation in a multilayer, formed on the monolayer, suggesting the possibility of the latter to act as a template for controlling the structure of the three dimensionally grown self-assembled molecular aggregation. A systematic study on the electronic structure and orientation associated with C60 functionalized aminothiol self-assembled monolayers on Au(111) surface is presented using surface sensitive Ultra-Violet Photoelectron Spectroscopy (UPS) and C-K edge Near-Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy. The results revealed drastic modifications to d-band structure of Au(111) and the electronic structure was found sensitive towards the S-Au interface and the C60 end functional moiety with formation of localized sigma-(S-Au) and sigma(N-C) bonds, respectively. Upon binding C60 to the amine-terminated alkanethiol SAM, a drastically reduced HOMO-LUMO gap of 2.7 eV as compared to a large electronic gap of approximately 8 eV in alkanethiols enables the SAM to be a potential electron transport medium.

Hydrothermal process assists undoped and Cr-doped semiconducting ZnO nanorods: Frontier of dielectric property

NASA Astrophysics Data System (ADS)

Debnath, Tanumoy; Saha, Papiya; Patra, Nesla; Das, Sukhen; Sutradhar, Soumyaditya

2018-05-01

The influence of the hydrothermal synthesis route on the grain morphology and thereby the modulation of dielectric response of undoped and Cr3+ ion doped semiconducting ZnO nanoparticles is investigated in this report. The X-ray diffraction study reveals that all the samples are in a polycrystalline single phase of a hexagonal wurtzite structure of ZnO. The field emission scanning electron microscopy study reveals the rod like structure of all the samples. The formation of synthesis route dependent morphology and the morphology dependent physical property of all the samples are the characteristic features of the present work and to date it has not been considered as the specific tool of dielectric property modulation by anyone else. The ultraviolet-visible measurement signifies the superior control over the charge density of the host semiconducting material due to the presence of Cr3+ ions in the structure of ZnO. In the photoluminescence measurement, no significant peak has been observed in the visible region. The frequency and temperature dependent dielectric constants of all the samples were investigated. The consequences of the dielectric measurement suggest that the hydrothermal synthesis route influences the growth mechanism of the semiconducting nanoparticles mostly towards the rod like structure and the doping element influences the charge density, nature of defects, and the defect densities inside the structure of ZnO nanomaterials. All these factors together make the semiconducting ZnO nanomaterials more effective for tailor made applications in magneto-dielectric devices.

Effects of the bond polarity on the structural and dynamical properties of silica-like liquids

NASA Astrophysics Data System (ADS)

Pafong Sanjon, E.; Drossel, B.; Vogel, M.

2018-03-01

Silica is a network-forming liquid that shares many properties with water due to its tetrahedral structure. It undergoes a transition from a fragile to a strong liquid as the temperature is decreased, which is accompanied by a structural change to lower density and higher tetrahedral order. In order to disentangle the effects of Coulomb and van der Waals interactions on the structure and dynamics of liquid silica, we modify the bond polarity by changing the partial charges assigned to each atom. Using molecular dynamics simulations, we show that density, tetrahedral order, and structural relaxation times decrease when reducing bond polarity. Moreover, we find that the density maximum and the fragile-to-strong transition move to lower temperatures until they eventually vanish when the partial charges are decreased below approximately 75% of their regular value. Irrespective of whether strong or fragile behavior exists, structural relaxation is governed by hopping motion at sufficiently low temperatures. As long as there is a strong regime, the energy barrier associated with strong dynamics decreases with decreasing partial charges, but the dependence on the bond polarity differs from that of the activation energy in the Arrhenius regime at high temperatures. We show that the fragile-to-strong transition is associated with structural changes occurring between the first and second coordination shells that lead to a decrease in density and an increase in tetrahedral order. In particular, independent of the value of the partial charges, the distribution of the local structures is the same at this dynamic crossover, but we find no evidence that the effect occurs upon crossing the Widom line. In the fragile regime at intermediate temperatures, the relaxation times are well described by a previously proposed model which decomposes the apparent activation energy into a constant single-particle contribution and a temperature-dependent collective contribution. However, our results for silica-like melts do not obey several common relations of the model parameters reported for molecular glass formers.

On the Foundation of Equipartition in Supernova Remnants

NASA Astrophysics Data System (ADS)

Urošević, Dejan; Pavlović, Marko Z.; Arbutina, Bojan

2018-03-01

A widely accepted paradigm is that equipartition (eqp) between the energy density of cosmic rays (CRs) and the energy density of the magnetic field cannot be sustained in supernova remnants (SNRs). However, our 3D hydrodynamic supercomputer simulations, coupled with a nonlinear diffusive shock acceleration model, provide evidence that eqp may be established at the end of the Sedov phase of evolution in which most SNRs spend the longest portions of their lives. We introduce the term “constant partition” for any constant ratio between the CR energy density and the energy density of the magnetic field in an SNR, while the term “equipartition” should be reserved for the case of approximately the same values of the energy density (also, it is constant partition in the order of magnitude) of ultra-relativistic electrons only (or CRs in total) and the energy density of the magnetic field. Our simulations suggest that this approximate constant partition exists in all but the youngest SNRs. We speculate that since evolved SNRs at the end of the Sedov phase of evolution can reach eqp between CRs and magnetic fields, they may be responsible for initializing this type of eqp in the interstellar medium. Additionally, we show that eqp between the electron component of CRs and the magnetic field may be used for calculating the magnetic field strength directly from observations of synchrotron emission from SNRs. The values of magnetic field strengths in SNRs given here are approximately 2.5 times lower than values calculated by Arbutina et al.

Compact Radiative Control Structures for Millimeter Astronomy

NASA Technical Reports Server (NTRS)

Brown, Ari D.; Chuss, David T.; Chervenak, James A.; Henry, Ross M.; Moseley, s. Harvey; Wollack, Edward J.

2010-01-01

We have designed, fabricated, and tested compact radiative control structures, including antireflection coatings and resonant absorbers, for millimeter through submillimeter wave astronomy. The antireflection coatings consist of micromachined single crystal silicon dielectric sub-wavelength honeycombs. The effective dielectric constant of the structures is set by the honeycomb cell geometry. The resonant absorbers consist of pieces of solid single crystal silicon substrate and thin phosphorus implanted regions whose sheet resistance is tailored to maximize absorption by the structure. We present an implantation model that can be used to predict the ion energy and dose required for obtaining a target implant layer sheet resistance. A neutral density filter, a hybrid of a silicon dielectric honeycomb with an implanted region, has also been fabricated with this basic approach. These radiative control structures are scalable and compatible for use large focal plane detector arrays.

Investigation on VOX/CNTS Nanocomposites Act as Electrode of Supercapacitors

NASA Astrophysics Data System (ADS)

Zhu, Quanyao; Li, Zhaolong; Zhang, Xiaoyan; Huang, Shengnan; Yu, Yue; Chen, Wen; Zakharova, Galina S.

2013-07-01

The VOx/CNTs nanocomposites were synthesized by the hydrothermal method. The structure and morphologies of the nanocomposites were characteristic by XRD, SEM and TEM. The electrochemical properties of the nanocomposites were explored by cyclic voltammetry, constant current charge/discharge testing and electrochemical impedance spectroscopy in 1M KNO3 aqueous solution. The results showed that the nanocomposites perform characteristics of electrical both double-layer capacitance and pseudocapacitance. The specific capacitances were 136.5F/g, when the current density was 0.15A/g.

Molecular studies on di-sodium tartrate molecule

NASA Astrophysics Data System (ADS)

Divya, P.; Jayakumar, S.; George, Preethamary; Shubashree, N. S.; Ahmed. M, Anees

2015-06-01

Structural characterization is important for the development of new material. The acoustical parameters such as Free Length, Internal Pressure have been measured from ultrasonic velocity, density for di sodium tartrate an optically active molecule at different temperatures using ultrasonic interferometer of frequency (2MHZ). The ultrasonic velocity increases with increase in concentration there is an increase in solute-solvent interaction. The stability constant had been calculated. SEM with EDAX studies has been done for Di-sodium tartrate an optically active molecule.

Effect of sulfur doping on thermoelectric properties of Sodium Tantalate - A first principles study

NASA Astrophysics Data System (ADS)

Chowdary, Bharadwaj; Jayaraman, Kaushik; Molli, Muralikrishna

2018-05-01

In this work, we report the thermoelectric (TE) transport properties of perovskite-like Sodium Tantalate and studied the effect of Sulfur doping on TE properties of Sodium Tantalate. The band structures are calculated in the purview of density functional theory using the mBJ exchange correlation potential. The transport properties are evaluated using the Boltzmann transport theory in the constant relaxation time approximation. Our results suggest that Sulfur doped Sodium Tantalate is better n-type thermoelectric compared to Sodium Tantalate.

Energy conservation and maximal entropy production in enzyme reactions.

PubMed

Dobovišek, Andrej; Vitas, Marko; Brumen, Milan; Fajmut, Aleš

2017-08-01

A procedure for maximization of the density of entropy production in a single stationary two-step enzyme reaction is developed. Under the constraints of mass conservation, fixed equilibrium constant of a reaction and fixed products of forward and backward enzyme rate constants the existence of maximum in the density of entropy production is demonstrated. In the state with maximal density of entropy production the optimal enzyme rate constants, the stationary concentrations of the substrate and the product, the stationary product yield as well as the stationary reaction flux are calculated. The test, whether these calculated values of the reaction parameters are consistent with their corresponding measured values, is performed for the enzyme Glucose Isomerase. It is found that calculated and measured rate constants agree within an order of magnitude, whereas the calculated reaction flux and the product yield differ from their corresponding measured values for less than 20 % and 5 %, respectively. This indicates that the enzyme Glucose Isomerase, considered in a non-equilibrium stationary state, as found in experiments using the continuous stirred tank reactors, possibly operates close to the state with the maximum in the density of entropy production. Copyright © 2017 Elsevier B.V. All rights reserved.

Calculation of density of states for modeling photoemission using method of moments

NASA Astrophysics Data System (ADS)

Finkenstadt, Daniel; Lambrakos, Samuel G.; Jensen, Kevin L.; Shabaev, Andrew; Moody, Nathan A.

2017-09-01

Modeling photoemission using the Moments Approach (akin to Spicer's "Three Step Model") is often presumed to follow simple models for the prediction of two critical properties of photocathodes: the yield or "Quantum Efficiency" (QE), and the intrinsic spreading of the beam or "emittance" ɛnrms. The simple models, however, tend to obscure properties of electrons in materials, the understanding of which is necessary for a proper prediction of a semiconductor or metal's QE and ɛnrms. This structure is characterized by localized resonance features as well as a universal trend at high energy. Presented in this study is a prototype analysis concerning the density of states (DOS) factor D(E) for Copper in bulk to replace the simple three-dimensional form of D(E) = (m/π2 h3)p2mE currently used in the Moments approach. This analysis demonstrates that excited state spectra of atoms, molecules and solids based on density-functional theory can be adapted as useful information for practical applications, as well as providing theoretical interpretation of density-of-states structure, e.g., qualitatively good descriptions of optical transitions in matter, in addition to DFT's utility in providing the optical constants and material parameters also required in the Moments Approach.

Dark energy in the dark ages

NASA Astrophysics Data System (ADS)

Linder, Eric V.

2006-08-01

Non-negligible dark energy density at high redshifts would indicate dark energy physics distinct from a cosmological constant or "reasonable" canonical scalar fields. Such dark energy can be constrained tightly through investigation of the growth of structure, with limits of ≲2% of total energy density at z ≫ 1 for many models. Intermediate dark energy can have effects distinct from its energy density; the dark ages acceleration can be constrained to last less than 5% of a Hubble e-fold time, exacerbating the coincidence problem. Both the total linear growth, or equivalently σ8, and the shape and evolution of the nonlinear mass power spectrum for z < 2 (using the Linder-White nonlinear mapping prescription) provide important windows. Probes of growth, such as weak gravitational lensing, can interact with supernovae and CMB distance measurements to scan dark energy behavior over the entire range z = 0-1100.

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

Vidmer, Alexandre, E-mail: alexandre@vidmer.com; Sclauzero, Gabriele; Pasquarello, Alfredo

The infrared absorption spectra of jennite, tobermorite 14 Å, anomalous tobermorite 11 Å, and normal tobermorite 11 Å are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized resulting in structures which agree with previous studies. The vibrational frequencies and modes are obtained for each mineral. The vibrational density of states is analyzed through extensive projections on silicon tetrahedra, oxygen atoms, OH groups, and water molecules. The coupling with the electric field is achieved through the use of density functional perturbation theory, which yields Born effective charges and dielectric constants. The simulated absorption spectra reproducemore » well the experimental spectra, thereby allowing for a detailed interpretation of the spectral features in terms of the underlying vibrational modes. In the far-infrared part of the absorption spectra, the interplay between Ca and Si related vibrations leads to differences which are sensitive to the calcium/silicon ratio of the mineral.« less

Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study.

PubMed

Yu, Yang; Li, Chen; Yin, Bing; Li, Jian-Li; Huang, Yuan-He; Wen, Zhen-Yi; Jiang, Zhen-Yi

2013-08-07

The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on the properties of the clusters. These clusters are shown to possess stronger superhalogen properties than previously reported dinuclear superhalogens. The calculated exchange coupling constants indicate the antiferromagnetic coupling between the transition metal ions. Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings. Spin frustration is shown to occur in some of the trinuclear superhalogens. The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novel magnetic properties.

Electrical double layers and differential capacitance in molten salts from density functional theory

DOE PAGES

Frischknecht, Amalie L.; Halligan, Deaglan O.; Parks, Michael L.

2014-08-05

Classical density functional theory (DFT) is used to calculate the structure of the electrical double layer and the differential capacitance of model molten salts. The DFT is shown to give good qualitative agreement with Monte Carlo simulations in the molten salt regime. The DFT is then applied to three common molten salts, KCl, LiCl, and LiKCl, modeled as charged hard spheres near a planar charged surface. The DFT predicts strong layering of the ions near the surface, with the oscillatory density profiles extending to larger distances for larger electrostatic interactions resulting from either lower temperature or lower dielectric constant. Inmore » conclusion, overall the differential capacitance is found to be bell-shaped, in agreement with recent theories and simulations for ionic liquids and molten salts, but contrary to the results of the classical Gouy-Chapman theory.« less

Enhancement in photo-electrochemical efficiency by reducing recombination rate in branched TiO2 nanotube array on functionalizing with ZnO micro crystals

NASA Astrophysics Data System (ADS)

Boda, Muzaffar Ahmad; Ashraf Shah, Mohammad

2018-06-01

In this study, branched TiO2 nanotube array were fabricated through electrochemical anodization process at constant voltage using third generation electrolyte. On account of morphological advantage, these nanotubes shows significant enhancement in photo-electrochemical property than compact or conventional titania nanotube array. However, their photo-electrochemical efficiency intensifies on coating with ZnO micro-crystals. ZnO coated branched TiO2 nanotube array shows a photocurrent density of 27.8 mA cm‑2 which is 1.55 times the photocurrent density (17.2 mA cm‑2) shown by bare branched titania nanotubes. The significant enhancement in photocurrent density shown by the resulting ZnO/TiO2 hybrid structure is attributed to suppression in electron–hole recombination phenomenon by offering smooth pathway to photo generated excitons on account of staggered band edge positions in individual semiconductors.

The polar ionosphere of venus near the terminator from early pioneer venus orbiter radio occultations.

PubMed

Kliore, A J; Woo, R; Armstrong, J W; Patel, I R; Croft, T A

1979-02-23

Fourteen profiles of electron density in the ionosphere of Venus were obtainecd by the dual-frequency radio occulation method with the Pioneer Venus orbiter between 5 and 30 December 1978. The solar zenith angles for these measurements were between about 85 degrees and 92 degrees , and the latitudes ranged from about 81 degrees to 88 degrees (ecliptic north). In addition to the expected decreasein peak electron density from about 1.5 x 10(3) to 0.5 x 10(3) per cubic centimeter with increasing solar zenith angle, a region of almost constant electron density above about 250 kilometers was observed. The ionopause height varies from about 300 to 700 kilometers and seems to be influenced by diurnal changes in solar wind conditions. The structures of the profiles are consistent with models in which O(2)(+) dominates near the ionization peak and is replaced by O(+) at higher altitudes.

Packing Regularities in Biological Structures Relate to Their Dynamics

PubMed Central

Jernigan, Robert L.; Kloczkowski, Andrzej

2007-01-01

The high packing density inside proteins leads to certain geometric regularities and also is one of the most important contributors to the high extent of cooperativity manifested by proteins in their cohesive domain motions. The orientations between neighboring non-bonded residues in proteins substantially follow the similar geometric regularities, regardless of whether the residues are on the surface or buried - a direct result of hydrophobicity forces. These orientations are relatively fixed and correspond closely to small deformations from those of the face-centered cubic lattice, which is the way in which identical spheres pack at the highest density. Packing density also is related to the extent of conservation of residues, and we show this relationship for residue packing densities by averaging over a large sample or residue packings. There are three regimes: 1) over a broad range of packing densities the relationship between sequence entropy and inverse packing density is nearly linear, 2) over a limited range of low packing densities the sequence entropy is nearly constant, and 3) at extremely low packing densities the sequence entropy is highly variable. These packing results provide important justification for the simple elastic network models that have been shown for a large number of proteins to represent protein dynamics so successfully, even when the models are extremely coarse-grained. Elastic network models for polymeric chains are simple and could be combined with these protein elastic networks to represent partially denatured parts of proteins. Finally, we show results of applications of the elastic network model to study the functional motions of the ribosome, based on its known structure. These results indicate expected correlations among its components for the step-wise processing steps in protein synthesis, and suggest ways to use these elastic network models to develop more detailed mechanisms - an important possibility, since most experiments yield only static structures. PMID:16957327

Enhanced energy density and thermal conductivity in poly(fluorovinylidene-co-hexafluoropropylene) nanocomposites incorporated with boron nitride nanosheets exfoliated under assistance of hyperbranched polyethylene.

PubMed

Ye, Huijian; Lu, Tiemei; Xu, Chunfeng; Zhong, Mingqiang; Xu, Lixin

2018-03-02

Polymer dielectric film with a large dielectric constant, high energy density and enhanced thermal conductivity are of significance for the development of impulse capacitors. However, the fabrication of polymer dielectrics combining high energy density and thermal conductivity is still a challenge at the moment. Here we demonstrate the facile exfoliation of hexagonal boron nitride nanosheets (BNNSs) in common organic solvents under sonication with the assistance of hyperbranched polyethylene (HBPE). The noncovalent CH-π interactions between the nanosheets and HBPE ensure the dispersion of BNNSs in organic solvents with high concentrations, because of the highly branched chain structure of HBPE. Subsequently, the resultant BNNSs with a few defects are distributed uniformly in the poly(fluorovinylidene-co-hexafluoropropylene) (P(VDF-HFP)) nanocomposite films prepared via simple solution casting. The BNNS/P(VDF-HFP) nanocomposite exhibits outstanding dielectric properties, high energy density and high thermal conductivity. The dielectric constant of the 0.5 wt% nanocomposite film is 35.5 at 100 Hz with an energy density of 5.6 J cm -3 at 325 MV m -1 and a high charge-discharge efficiency of 79% due to the depression of the charge injection and chemical species ionization in a high field. Moreover, a thermal conductivity of 1.0 wt% nanocomposite film reaches 0.91 W·m -1  · K -1 , which is 3.13 times higher than that of the fluoropolymer matrix. With dipole accumulation and orientation in the interfacial zone, lightweight, flexible BNNS/P(VDF-HFP) nanocomposite films with high charge-discharge performance and thermal conductivity, exhibit promising applications in relatively high-temperature electronics and energy storage devices.

Enhanced energy density and thermal conductivity in poly(fluorovinylidene-co-hexafluoropropylene) nanocomposites incorporated with boron nitride nanosheets exfoliated under assistance of hyperbranched polyethylene

NASA Astrophysics Data System (ADS)

Ye, Huijian; Lu, Tiemei; Xu, Chunfeng; Zhong, Mingqiang; Xu, Lixin

2018-03-01

Polymer dielectric film with a large dielectric constant, high energy density and enhanced thermal conductivity are of significance for the development of impulse capacitors. However, the fabrication of polymer dielectrics combining high energy density and thermal conductivity is still a challenge at the moment. Here we demonstrate the facile exfoliation of hexagonal boron nitride nanosheets (BNNSs) in common organic solvents under sonication with the assistance of hyperbranched polyethylene (HBPE). The noncovalent CH-π interactions between the nanosheets and HBPE ensure the dispersion of BNNSs in organic solvents with high concentrations, because of the highly branched chain structure of HBPE. Subsequently, the resultant BNNSs with a few defects are distributed uniformly in the poly(fluorovinylidene-co-hexafluoropropylene) (P(VDF-HFP)) nanocomposite films prepared via simple solution casting. The BNNS/P(VDF-HFP) nanocomposite exhibits outstanding dielectric properties, high energy density and high thermal conductivity. The dielectric constant of the 0.5 wt% nanocomposite film is 35.5 at 100 Hz with an energy density of 5.6 J cm-3 at 325 MV m-1 and a high charge-discharge efficiency of 79% due to the depression of the charge injection and chemical species ionization in a high field. Moreover, a thermal conductivity of 1.0 wt% nanocomposite film reaches 0.91 W·m-1 · K-1, which is 3.13 times higher than that of the fluoropolymer matrix. With dipole accumulation and orientation in the interfacial zone, lightweight, flexible BNNS/P(VDF-HFP) nanocomposite films with high charge-discharge performance and thermal conductivity, exhibit promising applications in relatively high-temperature electronics and energy storage devices.

Laser collisional induced fluorescence electron density measurements as a function of ring bias and the onset of anode spot formation in a ring cusp magnetic field

NASA Astrophysics Data System (ADS)

Arthur, N. A.; Foster, J. E.; Barnat, E. V.

2018-05-01

Two-dimensional electron density measurements are made in a magnetic ring cusp discharge using laser collisional induced fluorescence. The magnet rings are isolated from the anode structure such that they can be biased independently in order to modulate electron flows through the magnetic cusps. Electron density images are captured as a function of bias voltage in order to assess the effects of current flow through the cusp on the spatial extent of the cusp. We anticipated that for a fixed current density being funneled through the magnetic cusp, the leak width would necessarily increase. Unexpectedly, the leak width, as measured by LCIF images, does not increase. This suggests that the current density is not constant, and that possibly either electrons are being heated or additional ionization events are occurring within the cusp. Spatially resolving electron temperature would be needed to determine if electrons are being heated within the cusp. We also observe breakdown of the anode magnetosheath and formation of anode spots at high bias voltage.

Engel-Vosko GGA calculations of the structural, electronic and optical properties of LiYO2

NASA Astrophysics Data System (ADS)

Muhammad, Nisar; Khan, Afzal; Haidar Khan, Shah; Sajjaj Siraj, Muhammad; Shah, Syed Sarmad Ali; Murtaza, Ghulam

2017-09-01

Structural, electronic and optical properties of lithium yttrium oxide (LiYO2) are investigated using density functional theory (DFT). These calculations are based on full potential linearized augmented plane wave (FP-LAPW) method implemented by WIEN2k. The generalized gradient approximation (GGA) is used as an exchange correlation potential with Perdew-Burk-Ernzerhof (PBE) and Engel-Vosko (EV) as exchange correlation functional. The structural properties are calculated with PBE-GGA as it gives the equilibrium lattice constants very close to the experimental values. While, the band structure and optical properties are calculated with EV-GGA obtain much closer results to their experimental values. Our calculations confirm LiYO2 as large indirect band gap semiconductor having band gap of 5.23 eV exhibiting the characteristics of ultrawide band gap materials showing the properties like higher critical breakdown field, higher temperature operation and higher radiation tolerance. In this article, we report the density of states (DOS) in terms of contribution from s, p, and d-states of the constituent atoms, the band structure, the electronic structure, and the frequency-dependent optical properties of LiYO2. The optical properties presented in this article reveal LiYO2 a suitable candidate for the field of optoelectronic and optical devices.

Molecular dynamics approach to water structure of HII mesophase of monoolein

NASA Astrophysics Data System (ADS)

Kolev, Vesselin; Ivanova, Anela; Madjarova, Galia; Aserin, Abraham; Garti, Nissim

2012-02-01

The goal of the present work is to study theoretically the structure of water inside the water cylinder of the inverse hexagonal mesophase (HII) of glyceryl monooleate (monoolein, GMO), using the method of molecular dynamics. To simplify the computational model, a fixed structure of the GMO tube is maintained. The non-standard cylindrical geometry of the system required the development and application of a novel method for obtaining the starting distribution of water molecules. A predictor-corrector schema is employed for generation of the initial density of water. Molecular dynamics calculations are performed at constant volume and temperature (NVT ensemble) with 1D periodic boundary conditions applied. During the simulations the lipid structure is kept fixed, while the dynamics of water is unrestrained. Distribution of hydrogen bonds and density as well as radial distribution of water molecules across the water cylinder show the presence of water structure deep in the cylinder (about 6 Å below the GMO heads). The obtained results may help understanding the role of water structure in the processes of insertion of external molecules inside the GMO/water system. The present work has a semi-quantitative character and it should be considered as the initial stage of more comprehensive future theoretical studies.

Local-duality QCD sum rules for strong isospin breaking in the decay constants of heavy-light mesons.

PubMed

Lucha, Wolfgang; Melikhov, Dmitri; Simula, Silvano

2018-01-01

We discuss the leptonic decay constants of heavy-light mesons by means of Borel QCD sum rules in the local-duality (LD) limit of infinitely large Borel mass parameter. In this limit, for an appropriate choice of the invariant structures in the QCD correlation functions, all vacuum-condensate contributions vanish and all nonperturbative effects are contained in only one quantity, the effective threshold. We study properties of the LD effective thresholds in the limits of large heavy-quark mass [Formula: see text] and small light-quark mass [Formula: see text]. In the heavy-quark limit, we clarify the role played by the radiative corrections in the effective threshold for reproducing the pQCD expansion of the decay constants of pseudoscalar and vector mesons. We show that the dependence of the meson decay constants on [Formula: see text] arises predominantly (at the level of 70-80%) from the calculable [Formula: see text]-dependence of the perturbative spectral densities. Making use of the lattice QCD results for the decay constants of nonstrange and strange pseudoscalar and vector heavy mesons, we obtain solid predictions for the decay constants of heavy-light mesons as functions of [Formula: see text] in the range from a few to 100 MeV and evaluate the corresponding strong isospin-breaking effects: [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text].

Minimized open-circuit voltage reduction in GaAs/InGaAs quantum well solar cells with bandgap-engineered graded quantum well depths

NASA Astrophysics Data System (ADS)

Li, Xiaohan; Dasika, Vaishno D.; Li, Ping-Chun; Ji, Li; Bank, Seth R.; Yu, Edward T.

2014-09-01

The use of InGaAs quantum wells with composition graded across the intrinsic region to increase open-circuit voltage in p-i-n GaAs/InGaAs quantum well solar cells is demonstrated and analyzed. By engineering the band-edge energy profile to reduce photo-generated carrier concentration in the quantum wells at high forward bias, simultaneous increases in both open-circuit voltage and short-circuit current density are achieved, compared to those for a structure with the same average In concentration, but constant rather than graded quantum well composition across the intrinsic region. This approach is combined with light trapping to further increase short-circuit current density.

Cosmological perturbations during the Bose-Einstein condensation of dark matter

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

Freitas, R.C.; Gonçalves, S.V.B., E-mail: rodolfo.camargo@pq.cnpq.br, E-mail: sergio.vitorino@pq.cnpq.br

In the present work, we analyze the evolution of the scalar and tensorial perturbations and the quantities relevant for the physical description of the Universe, as the density contrast of the scalar perturbations and the gravitational waves energy density during the Bose-Einstein condensation of dark matter. The behavior of these parameters during the Bose-Einstein phase transition of dark matter is analyzed in details. To study the cosmological dynamics and evolution of scalar and tensorial perturbations in a Universe with and without cosmological constant we use both analytical and numerical methods. The Bose-Einstein phase transition modifies the evolution of gravitational wavesmore » of cosmological origin, as well as the process of large-scale structure formation.« less

Potassium bromide, KBr/ ε: New Force Field

NASA Astrophysics Data System (ADS)

Fuentes-Azcatl, Raúl; Barbosa, Marcia C.

2018-02-01

We propose a new force field for the Potassium Bromide, the KBr/ ε. The crystal density and structure, as well as, the density, the viscosity and the dielectric constant of the solution in water were computed and compared with the experiments and other atomistic models. Next, the transferability of the KBr/ ε and of the NaCl/ ε models is verified by creating the KCl/ ε and the NaBr/ ε models. The strategy was to employ the same parameters obtained for the NaCl/ ε and for the KBr/ ε force fields for the building up of the KCl/ ε and the NaBr/ ε models . The thermodynamic and dynamic properties of these two new models were compared with the experimental

Does lower Omega allow a resolution of the large-scale structure problem?

NASA Technical Reports Server (NTRS)

Silk, Joseph; Vittorio, Nicola

1987-01-01

The intermediate angular scale anisotropy of the cosmic microwave background, peculiar velocities, density correlations, and mass fluctuations for both neutrino and baryon-dominated universes with Omega less than one are evaluated. The large coherence length associated with a low-Omega, hot dark matter-dominated universe provides substantial density fluctuations on scales up to 100 Mpc: there is a range of acceptable models that are capable of producing large voids and superclusters of galaxies and the clustering of galaxy clusters, with Omega roughly 0.3, without violating any observational constraint. Low-Omega, cold dark matter-dominated cosmologies are also examined. All of these models may be reconciled with the inflationary requirement of a flat universe by introducing a cosmological constant 1-Omega.

High electric breakdown strength and energy density in vinylidene fluoride oligomer/poly(vinylidene fluoride) blend thin films

NASA Astrophysics Data System (ADS)

Rahimabady, Mojtaba; Chen, Shuting; Yao, Kui; Eng Hock Tay, Francis; Lu, Li

2011-10-01

Dense α-phase blend films of vinylidene fluoride (VDF) oligomer and poly(vinylidene fluoride) (PVDF) of various compositions were prepared from chemical solution deposition. The dielectric constant of the films was unexpectedly lower, and the mechanical strength was higher than either of the two components, leading to high electromechanical dielectric breakdown strength (>850 MV/m vs. 300˜500 MV/m for typical PVDF-based films). The properties were attributed to the unique blend structure with high crystallinity and densely packed rigid amorphous phase incorporating long and short chains. A maximum polarization of 162 mC/m2 and a large electric energy density up to 27.3 J/cm3 were obtained.

Electronic, phonon and superconducting properties of LaPtBi half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Sanyal, Sankar P.

2018-05-01

In the framework of density functional theory based on plane wave pseudopotential method and linear response technique, we have studied the electronic, phonon and superconducting properties of LaPtBi half-Heusler compound. The electronic band structure and density of states show that it is gapless semiconductor which is consistent with previous results. The positive phonon frequencies confirm the stability of this compound in cubic MgAgAs phase. Superconductivity is studied in terms of Eliashberg spectral function (α2F(ω)), electron-phonon coupling constants (λ). The value of electron-phonon coupling parameter is found to be 0.41 and the superconducting transition temperature is calculated to be 0.76 K, in excellent agreement with the experimentally reported values.

Paramagnetic species on catalytic surfaces--DFT investigations into structure sensitivity of the hyperfine coupling constants.

PubMed

Sojka, Zbigniew; Pietrzyk, Piotr

2004-05-01

Structure sensitivity of the hyperfine coupling constants was investigated by means of DFT calculations for selected surface paramagnetic species. A *CH2OH radical trapped on silica and intrazeolite copper nitrosyl adducts encaged in ZSM-5 were taken as the examples. The surface of amorphous silica was modeled with a [Si5O8H10] cluster, whereas the zeolite hosting sites were epitomized by [Si4AlO5(OH)10]- cluster. Three different coordination modes of the *CH2OH radical were considered and the isotropic 13C and 1H hyperfine constants of the resultant van der Waals complexes, calculated with B3LYP/6-311G(d), were discussed in terms of the angular deformations caused by hydrogen bonds with the cluster. The magnetic parameters of the eta1-N[CuNO]11 and eta1-O[CuNO]11 linkage isomers were calculated at the BPW91/LanL2DZ and 6-311G(df) level. For the most stable eta1-N adduct a clear dependence of the spin density distribution within the Cu-NO moiety on changes in the Cu-N-O angle and the Cu-N bond distance was observed and accounted for by varying spin polarization and delocalization contributions.

Dielectric spectroscopy of Dy2O3 doped (K0.5Na0.5)NbO3 piezoelectric ceramics

NASA Astrophysics Data System (ADS)

Mahesh, P.; Subhash, T.; Pamu, D.

2014-06-01

We report the dielectric properties of ( K 0.5 Na 0.5 ) NbO 3 ceramics doped with x wt% of Dy 2 O 3 (x= 0.0-1.5 wt%) using the broadband dielectric spectroscopy. The X-ray diffraction studies showed the formation of perovskite structure signifying that Dy 2 O 3 diffuse into the KNN lattice. Samples doped with x > 0.5 wt% exhibit smaller grain size and lower relative densities. The dielectric properties of KNN ceramics doped with Dy 2 O 3 are enhanced by increasing the Dy 3+ content; among the compositions studied, x = 0.5 wt% exhibited the highest dielectric constant and lowest loss at 1MHz over the temperature range of 30°C to 400°C. All the samples exhibit maximum dielectric constant at the Curie temperature (˜ 326°C) and a small peak in the dielectric constant at around 165°C is due to a structural phase transition. At the request of all authors, and by agreement with the Proceedings Editors, a corrected version of this article was published on 19 June 2014. The full text of the Corrigendum is attached to the corrected article PDF file.

Surface term effects on mass estimators

NASA Astrophysics Data System (ADS)

Membrado, M.; Pacheco, A. F.

2016-05-01

Context. We propose a way of estimating the mass contained in the volume occupied by a sample of galaxies in a virialized system. Aims: We analyze the influence of surface effects and the contribution of the cosmological constant terms on our mass estimations of galaxy systems. Methods: We propose two equations that contain surface terms to estimate galaxy sample masses. When the surface terms are neglected, these equations provide the so-called virial and projected masses. Both equations lead to a single equation that allows sample masses to be estimated without the need for calculating surface terms. Sample masses for some nearest galaxy groups are estimated and compared with virialized masses determined from turn-around radii and results of a spherical infall model. Results: Surface effects have a considerable effect on the mass estimations of the studied galaxy groups. According to our results, they lead sample masses of some groups to being less than half the virial mass estimations and even less than 10% of projected mass estimations. However, the contributions of cosmological constant terms to mass estimations are smaller than 2% for the majority of the virialized groups studied. Our estimations are in agreement with virialized masses calculated from turn-around radii. Virialized masses for complexes were found to be: (8.9 ± 2.8) × 1011 M⊙ for the Milky Way - M 31; (12.5 ± 2.5) × 1011 M⊙ for M 81 - NGC 2403; (21.5 ± 7.7) × 1011 M⊙. for Cantaurs A - M 83; and (7.9 ± 2.6) × 1011 M⊙. for IC 324 - Maffei. Conclusions: The nearest galaxy groups located inside a sphere of 5 Mpc have been addressed to explore the performance of our mass estimator. We have seen that surface effects make mass estimations of galaxy groups rather smaller than both virial and projected masses. In mass calculations, cosmological constant terms can be neglected; nevertheless, the collapse of cold dark matter leading to virialized structures is strongly affected by the cosmological constant. We have also seen that, if mass density were proportional to luminosity density on different scales in the Universe, the 5 Mpc sphere would have a mean density close to that of the sphere region containing galaxies and systems of galaxies; thus, the rest of the sphere could contain regions of low-mass dark halos with similar mass density. This mass density would be about 4.5 times greater than that of the matter background of the Universe at present.

First-principles theory of iron up to earth-core pressures: Structural, vibrational, and elastic properties

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

Soederlind, P.; Moriarty, J.A.; Wills, J.M.

1996-06-01

{ital Ab} {ital initio} electronic-structure calculations, based on density-functional theory and a full-potential linear-muffin-tin-orbital method, have been used to predict crystal-structure phase stabilities, elastic constants, and Brillouin-zone-boundary phonons for iron under compression. Total energies for five crystal structures, bcc, fcc, bct, hcp, and dhcp, have been calculated over a wide volume range. In agreement with experiment and previous theoretical calculations, a magnetic bcc ground state is obtained at ambient pressure and a nonmagnetic hcp ground state is found at high pressure, with a predicted bcc {r_arrow} hcp phase transition at about 10 GPa. Also in agreement with very recent diamond-anvil-cellmore » experiments, a metastable dhcp phase is found at high pressure, which remains magnetic and consequently accessible at high temperature up to about 50 GPa. In addition, the bcc structure becomes mechanically unstable at pressures above 2 Mbar (200 GPa) and a metastable, but still magnetic, bct phase ({ital c}/{ital a} {approx_equal} 0.875) develops. For high-pressure nonmagnetic iron, fcc and hcp elastic constants and fcc phonon frequencies have been calculated to above 4 Mbar. These quantities rise smoothly with pressure, but an increasing tendency towards elastic anisotropy as a function of compression is observed, and this has important implications for the solid inner-core of the earth. The fcc elastic-constant and phonon data have also been used in combination with generalized pseudopotential theory to develop many-body interatomic potentials, from which high-temperature thermodynamic properties and melting can be obtained. In this paper, these potentials have been used to calculate full fcc and hcp phonon spectra and corresponding Debye temperatures as a function of compression. {copyright} {ital 1996 The American Physical Society.}« less

Electronic properties of moire superlattice bands in layered two dimensional materials

NASA Astrophysics Data System (ADS)

Jung, Jeil

2014-03-01

When atomically thin two-dimensional materials are layered they often form incommensurate non-crystalline structures that exhibit long period moiré patterns when examined by scanning probes. In this talk, I will present a theoretical method which can be used to derive an effective Hamiltonian for these twisted van der Waals heterostructures using input from ab initio calculations performed on short-period crystalline structures. I will argue that the effective Hamiltonian can quantitatively describe the electronic properties of these layered systems for arbitrary twist angle and lattice constants. Applying this method to the important cases of graphene on graphene and graphene on hexagonal-boron nitride, I will present a series of experimentally observable quantities that can be extracted from their electronic structure, including their density of states and local density of states as a function of twist angle, and compare with available experiments. Work done in collaboration with Allan MacDonald, Shaffique Adam, Arnaud Raoux, Zhenhua Qiao, and Ashley DaSilva; and supported by the Singapore National Research Foundation Fellowship NRF-NRFF2012-01.

Unravelling the magnetism, high spin polarization and thermoelectric efficiency of ZrFeSi half-Heusler

NASA Astrophysics Data System (ADS)

Yousuf, Saleem; Gupta, D. C.

2018-04-01

We report the systematic investigation of structural properties, occupancy of density of states, nature of bonding and thermoelectric efficiency of half-Heusler ZrFeSi. The band structure analysis predicts the hybridization of Zr-d and Fe-d metal atoms resulting in occupation of density of states above the Fermi level (EF) while Fe-p and Si-p occupy the lower energy states below the EF. Thermoelectric transport coefficients are predicted using the Boltzmann transport theory under constant relaxation approximation, where Seebeck coefficient (S), total thermal conductivity and figure of merit are calculated. The negative value of total S as -14.02 μV/K predicts the material as n-type with thermoelectric figure of merit (zT) of 0.5 at 800 K. The lattice thermal conductivity decreases with increasing temperature with room temperature value of 4.18 W/mK and shows a significant reduction towards higher temperatures. In view of above elements, structural stability, high zT, ZrFeSi alloy have the capabilities to stimulate experimental verification as a promising materials for high temperature power generation and spintronic device fabrications.

Ultraviolet Laser Lithography of Titania Photonic Crystals for Terahertz-Wave Modulation.

PubMed

Kirihara, Soshu; Nonaka, Koki; Kisanuki, Shoichiro; Nozaki, Hirotoshi; Sakaguchi, Keito

2018-05-18

Three-dimensional (3D) microphotonic crystals with a diamond structure composed of titania microlattices were fabricated using ultraviolet laser lithography, and the bandgap properties in the terahertz (THz) electromagnetic-wave frequency region were investigated. An acrylic resin paste with titania fine particle dispersions was used as the raw material for additive manufacturing. By scanning a spread paste surface with an ultraviolet laser beam, two-dimensional solid patterns were dewaxed and sintered. Subsequently, 3D structures with a relative density of 97% were created via layer lamination and joining. A titania diamond lattice with a lattice constant density of 240 µm was obtained. The properties of the electromagnetic wave were measured using a THz time-domain spectrometer. In the transmission spectra for the Γ-X direction, a forbidden band was observed from 0.26 THz to 0.44 THz. The frequency range of the bandgap agreed well with calculated results obtained using the plane⁻wave expansion method. Additionally, results of a simulation via transmission-line modeling indicated that a localized mode can be obtained by introducing a plane defect between twinned diamond lattice structures.

Microscopically based energy density functionals for nuclei using the density matrix expansion: Implementation and pre-optimization

NASA Astrophysics Data System (ADS)

Stoitsov, M.; Kortelainen, M.; Bogner, S. K.; Duguet, T.; Furnstahl, R. J.; Gebremariam, B.; Schunck, N.

2010-11-01

In a recent series of articles, Gebremariam, Bogner, and Duguet derived a microscopically based nuclear energy density functional by applying the density matrix expansion (DME) to the Hartree-Fock energy obtained from chiral effective field theory two- and three-nucleon interactions. Owing to the structure of the chiral interactions, each coupling in the DME functional is given as the sum of a coupling constant arising from zero-range contact interactions and a coupling function of the density arising from the finite-range pion exchanges. Because the contact contributions have essentially the same structure as those entering empirical Skyrme functionals, a microscopically guided Skyrme phenomenology has been suggested in which the contact terms in the DME functional are released for optimization to finite-density observables to capture short-range correlation energy contributions from beyond Hartree-Fock. The present article is the first attempt to assess the ability of the newly suggested DME functional, which has a much richer set of density dependencies than traditional Skyrme functionals, to generate sensible and stable results for nuclear applications. The results of the first proof-of-principle calculations are given, and numerous practical issues related to the implementation of the new functional in existing Skyrme codes are discussed. Using a restricted singular value decomposition optimization procedure, it is found that the new DME functional gives numerically stable results and exhibits a small but systematic reduction of our test χ2 function compared to standard Skyrme functionals, thus justifying its suitability for future global optimizations and large-scale calculations.

Statistical Measures of Large-Scale Structure

NASA Astrophysics Data System (ADS)

Vogeley, Michael; Geller, Margaret; Huchra, John; Park, Changbom; Gott, J. Richard

1993-12-01

\\inv Mpc} To quantify clustering in the large-scale distribution of galaxies and to test theories for the formation of structure in the universe, we apply statistical measures to the CfA Redshift Survey. This survey is complete to m_{B(0)}=15.5 over two contiguous regions which cover one-quarter of the sky and include ~ 11,000 galaxies. The salient features of these data are voids with diameter 30-50\\hmpc and coherent dense structures with a scale ~ 100\\hmpc. Comparison with N-body simulations rules out the ``standard" CDM model (Omega =1, b=1.5, sigma_8 =1) at the 99% confidence level because this model has insufficient power on scales lambda >30\\hmpc. An unbiased open universe CDM model (Omega h =0.2) and a biased CDM model with non-zero cosmological constant (Omega h =0.24, lambda_0 =0.6) match the observed power spectrum. The amplitude of the power spectrum depends on the luminosity of galaxies in the sample; bright (L>L(*) ) galaxies are more strongly clustered than faint galaxies. The paucity of bright galaxies in low-density regions may explain this dependence. To measure the topology of large-scale structure, we compute the genus of isodensity surfaces of the smoothed density field. On scales in the ``non-linear" regime, <= 10\\hmpc, the high- and low-density regions are multiply-connected over a broad range of density threshold, as in a filamentary net. On smoothing scales >10\\hmpc, the topology is consistent with statistics of a Gaussian random field. Simulations of CDM models fail to produce the observed coherence of structure on non-linear scales (>95% confidence level). The underdensity probability (the frequency of regions with density contrast delta rho //lineρ=-0.8) depends strongly on the luminosity of galaxies; underdense regions are significantly more common (>2sigma ) in bright (L>L(*) ) galaxy samples than in samples which include fainter galaxies.

On the response of superpressure balloons to displacements from equilibrium density level

NASA Technical Reports Server (NTRS)

Levanon, N.; Kushnir, Y.

1976-01-01

The response of a superpressure balloon to an initial displacement from its constant-density floating level is examined. An approximate solution is obtained to the governing vertical equation of motion for constant-density superpressure balloons. This solution is used to filter out neutrally buoyant oscillations in balloon records despite the nonlinear behavior of the balloon. The graph depicting the pressure data after deconvolution between the raw pressure data and the normalized balloon wavelet shows clearly the strong filtering-out of the neutral buoyancy oscillations.

Connection formulas for thermal density functional theory

DOE PAGES

Pribram-Jones, A.; Burke, K.

2016-05-23

We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.

Low-temperature synthesis of rose-like ZnO nanostructures using surfactin and their photocatalytic activity.

PubMed

Reddy, A Satyanarayana; Kuo, Yi-Hao; Atla, Shashi B; Chen, Chien-Yen; Chen, Chien-Cheng; Shih, Ruey-Chyuan; Chang, Young-Fo; Maity, Jyoti Prakash; Chen, How-Ji

2011-06-01

Rose-like ZnO nanostructures were synthesized by the precipitation method using a biosurfactant (surfactin) as a templating-agent stabilizer. The concentration of surfactin in the precursor solution significantly influenced the thickness and density of the petals in the rose-like structures, and all samples were of a wurtzite phase. The thickness of the petal was found to decrease with increasing surfactin concentration. The average thickness of the petals was found to be between 10 and 13 nm. Photocatalytic degradation of methylene blue using rose-like ZnO nanostuctures was investigated, and the morphology, density and thickness of the ZnO petals were found to influence the photodegradation activity. The samples with loosely-spread petals, or plate-like ZnO structures, brought about the strongest photodegradation in comparison with the dense rose-like structures. The greater activity of the loose-petal structures was correlated with their higher absorption in the UV region in comparison with the other samples. The ZnO samples prepared using low surfactin concentrations had higher rate constant values, i.e., 9.1 x 10(-3) min(-1), which revealed that the photodegradation of methylene blue under UV irradiation progressed by a pseudo first-order kinetic reaction.

Improved Dielectric Films For Capacitors

NASA Technical Reports Server (NTRS)

Yen, Shiao-Ping S.; Lewis, Carol R.; Cygan, Peter J.; Jow, T. Richard

1994-01-01

Dielectric films made from blends of some commercially available high-dielectric-constant cyanoresins with each other and with cellulose triacetate (CTA) have both high dielectric constants and high breakdown strengths. Dielectric constants as high as 16.2. Films used to produce high-energy-density capacitors.

Consequences of acid strength for isomerization and elimination catalysis on solid acids.

PubMed

Macht, Josef; Carr, Robert T; Iglesia, Enrique

2009-05-13

We address here the manner in which acid catalysis senses the strength of solid acids. Acid strengths for Keggin polyoxometalate (POM) clusters and zeolites, chosen because of their accurately known structures, are described rigorously by their deprotonation energies (DPE). Mechanistic interpretations of the measured dynamics of alkane isomerization and alkanol dehydration are used to obtain rate and equilibrium constants and energies for intermediates and transition states and to relate them to acid strength. n-Hexane isomerization rates were limited by isomerization of alkoxide intermediates on bifunctional metal-acid mixtures designed to maintain alkane-alkene equilibrium. Isomerization rate constants were normalized by the number of accessible protons, measured by titration with 2,6-di-tert-butylpyridine during catalysis. Equilibrium constants for alkoxides formed by protonation of n-hexene increased slightly with deprotonation energies (DPE), while isomerization rate constants decreased and activation barriers increased with increasing DPE, as also shown for alkanol dehydration reactions. These trends are consistent with thermochemical analyses of the transition states involved in isomerization and elimination steps. For all reactions, barriers increased by less than the concomitant increase in DPE upon changes in composition, because electrostatic stabilization of ion-pairs at the relevant transition states becomes more effective for weaker acids, as a result of their higher charge density at the anionic conjugate base. Alkoxide isomerization barriers were more sensitive to DPE than for elimination from H-bonded alkanols, the step that limits 2-butanol and 1-butanol dehydration rates; the latter two reactions showed similar DPE sensitivities, despite significant differences in their rates and activation barriers, indicating that slower reactions are not necessarily more sensitive to acid strength, but instead reflect the involvement of more unstable organic cations at their transition states. These compensating effects from electrostatic stabilization depend on how similar the charge density in these organic cations is to that in the proton removed. Cations with more localized charge favor strong electrostatic interactions with anions and form more stable ionic structures than do cations with more diffuse charges. Ion-pairs at elimination transition states contain cations with higher local charge density at the sp(2) carbon than for isomerization transition states; as a result, these ion-pairs recover a larger fraction of the deprotonation energy, and, consequently, their reactions become less sensitive to acid strength. These concepts lead us to conclude that the energetic difficulty of a catalytic reaction, imposed by gas-phase reactant proton affinities in transition state analogues, does not determine its sensitivity to the acid strength of solid catalysts.

On the Boundary Condition Between Two Multiplying Media

DOE R&D Accomplishments Database

Friedman, F. L.; Wigner, E. P.

1944-04-19

The transition region between two parts of a pile which have different compositions is investigated. In the case where the moderator is the same in both parts of the pile, it is found that the diffusion constant times thermal neutron density plus diffusion constant times fast neutron density satisfies the usual pile equations everywhere, right to the boundary. More complicated formulae apply in a more general case.

Unexpectedly large difference of the electron density at the nucleus in the 4p ^2{P}_{{1}/{2},{3}/{2}} fine-structure doublet of Ca^+

NASA Astrophysics Data System (ADS)

Shi, C.; Gebert, F.; Gorges, C.; Kaufmann, S.; Nörtershäuser, W.; Sahoo, B. K.; Surzhykov, A.; Yerokhin, V. A.; Berengut, J. C.; Wolf, F.; Heip, J. C.; Schmidt, P. O.

2017-01-01

We measured the isotope shift in the ^2{S}_{{1}/{2}} → ^2{P}_{{3}/{2}} (D2) transition in singly ionized calcium ions using photon recoil spectroscopy. The high accuracy of the technique enables us to compare the difference between the isotope shifts of this transition to the previously measured isotopic shifts of the ^2{S}_{{1}/{2}} → ^2{P}_{{1}/{2}} (D1) line. This so-called splitting isotope shift is extracted and exhibits a clear signature of field shift contributions. From the data, we were able to extract the small difference of the field shift coefficient and mass shifts between the two transitions with high accuracy. This J-dependence is of relativistic origin and can be used to benchmark atomic structure calculations. As a first step, we use several ab initio atomic structure calculation methods to provide more accurate values for the field shift constants and their ratio. Remarkably, the high-accuracy value for the ratio of the field shift constants extracted from the experimental data is larger than all available theoretical predictions.

Electromigration and the structure of metallic nanocontacts

NASA Astrophysics Data System (ADS)

Hoffmann-Vogel, R.

2017-09-01

This article reviews efforts to structurally characterize metallic nanocontacts. While the electronic characterization of such junctions is relatively straight forward, usually it is technically challenging to study the nanocontact's structure at small length scales. However, knowing that the structure is the basis for understanding the electronic properties of the nanocontact, for example, it is necessary to explain the electronic properties by calculations based on structural models. Besides using a gate electrode, controlling the structure is an important way of understanding how the electronic transport properties can be influenced. A key to make structural information directly accessible is to choose a fabrication method that is adapted to the structural characterization method. Special emphasis is given to transmission electron microscopy fabrication and to thermally assisted electromigration methods due to their potential for obtaining information on both electrodes of the forming nanocontact. Controlled electromigration aims at studying the contact at constant temperature of the contact during electromigration compared to studies at constant temperature of the environment as done previously. We review efforts to calculate electromigration forces. We describe how hot spots are formed during electromigration. We summarize implications for the structure obtained from studies of the ballistic transport regime, tunneling, and Coulomb-blockade. We review the structure of the nanocontacts known from direct structural characterization. Single-crystalline wires allow suppressing grain boundary electromigration. In thin films, the substrate plays an important role in influencing the defect and temperature distribution. Hot-spot formation and recrystallization are observed. We add information on the local temperature and current density and on alloys important for microelectronic interconnects.

The Dragonfly Nearby Galaxies Survey. IV. A Giant Stellar Disk in NGC 2841

NASA Astrophysics Data System (ADS)

Zhang, Jielai; Abraham, Roberto; van Dokkum, Pieter; Merritt, Allison; Janssens, Steven

2018-03-01

Neutral gas is commonly believed to dominate over stars in the outskirts of galaxies, and investigations of the disk-halo interface are generally considered to be in the domain of radio astronomy. This may simply be a consequence of the fact that deep H I observations typically probe to a lower-mass surface density than visible wavelength data. This paper presents low-surface-brightness, optimized visible wavelength observations of the extreme outskirts of the nearby spiral galaxy NGC 2841. We report the discovery of an enormous low-surface brightness stellar disk in this object. When azimuthally averaged, the stellar disk can be traced out to a radius of ∼70 kpc (5 R 25 or 23 inner disk scale lengths). The structure in the stellar disk traces the morphology of H I emission and extended UV emission. Contrary to expectations, the stellar mass surface density does not fall below that of the gas mass surface density at any radius. In fact, at all radii greater than ∼20 kpc, the ratio of the stellar mass to gas mass surface density is a constant 3:1. Beyond ∼30 kpc, the low-surface-brightness stellar disk begins to warp, which may be an indication of a physical connection between the outskirts of the galaxy and infall from the circumgalactic medium. A combination of stellar migration, accretion, and in situ star formation might be responsible for building up the outer stellar disk, but whatever mechanisms formed the outer disk must also explain the constant ratio between stellar and gas mass in the outskirts of this galaxy.

On the linearity of tracer bias around voids

NASA Astrophysics Data System (ADS)

Pollina, Giorgia; Hamaus, Nico; Dolag, Klaus; Weller, Jochen; Baldi, Marco; Moscardini, Lauro

2017-07-01

The large-scale structure of the Universe can be observed only via luminous tracers of the dark matter. However, the clustering statistics of tracers are biased and depend on various properties, such as their host-halo mass and assembly history. On very large scales, this tracer bias results in a constant offset in the clustering amplitude, known as linear bias. Towards smaller non-linear scales, this is no longer the case and tracer bias becomes a complicated function of scale and time. We focus on tracer bias centred on cosmic voids, I.e. depressions of the density field that spatially dominate the Universe. We consider three types of tracers: galaxies, galaxy clusters and active galactic nuclei, extracted from the hydrodynamical simulation Magneticum Pathfinder. In contrast to common clustering statistics that focus on auto-correlations of tracers, we find that void-tracer cross-correlations are successfully described by a linear bias relation. The tracer-density profile of voids can thus be related to their matter-density profile by a single number. We show that it coincides with the linear tracer bias extracted from the large-scale auto-correlation function and expectations from theory, if sufficiently large voids are considered. For smaller voids we observe a shift towards higher values. This has important consequences on cosmological parameter inference, as the problem of unknown tracer bias is alleviated up to a constant number. The smallest scales in existing data sets become accessible to simpler models, providing numerous modes of the density field that have been disregarded so far, but may help to further reduce statistical errors in constraining cosmology.

Development of a size reduction equation for woody biomass: The influence of branch wood properties on Rittinger's constant

DOE PAGES

Naimi, Ladan J.; Sokhansanj, Shahabaddine; Bi, Xiaotao; ...

2015-11-25

Size reduction is an essential but energy-intensive process for preparing biomass for conversion processes. Three well-known scaling equations (Bond, Kick, and Rittinger) are used to estimate energy input for grinding minerals and food particles. Previous studies have shown that the Rittinger equation has the best fit to predict energy input for grinding cellulosic biomass. In the Rittinger equation, Rittinger's constant (k R) is independent of the size of ground particles, yet we noted large variations in k R among similar particle size ranges. In this research, the dependence of k R on the physical structure and chemical composition of amore » number of woody materials was explored. Branches from two softwood species (Douglas fir and pine) and two hardwood species (aspen and poplar) were ground in a laboratory knife mill. The recorded data included power input, mass flow rate, and particle size before and after grinding. Nine material properties were determined: particle density, solid density (pycnometer and x-ray diffraction methods), microfibril angle, fiber coarseness, fiber length, and composition (lignin and cellulose glucan contents). The correlation matrix among the nine properties revealed high degrees of interdependence between properties. The k R value had the largest positive correlation (+0.60) with particle porosity across the species tested. As a result, particle density was strongly correlated with lignin content (0.85), microfibril angle (0.71), fiber length (0.87), and fiber coarseness (0.78). An empirical model relating k R to particle density was developed.« less

Development of a size reduction equation for woody biomass: The influence of branch wood properties on Rittinger's constant

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

Naimi, Ladan J.; Sokhansanj, Shahabaddine; Bi, Xiaotao

Size reduction is an essential but energy-intensive process for preparing biomass for conversion processes. Three well-known scaling equations (Bond, Kick, and Rittinger) are used to estimate energy input for grinding minerals and food particles. Previous studies have shown that the Rittinger equation has the best fit to predict energy input for grinding cellulosic biomass. In the Rittinger equation, Rittinger's constant (k R) is independent of the size of ground particles, yet we noted large variations in k R among similar particle size ranges. In this research, the dependence of k R on the physical structure and chemical composition of amore » number of woody materials was explored. Branches from two softwood species (Douglas fir and pine) and two hardwood species (aspen and poplar) were ground in a laboratory knife mill. The recorded data included power input, mass flow rate, and particle size before and after grinding. Nine material properties were determined: particle density, solid density (pycnometer and x-ray diffraction methods), microfibril angle, fiber coarseness, fiber length, and composition (lignin and cellulose glucan contents). The correlation matrix among the nine properties revealed high degrees of interdependence between properties. The k R value had the largest positive correlation (+0.60) with particle porosity across the species tested. As a result, particle density was strongly correlated with lignin content (0.85), microfibril angle (0.71), fiber length (0.87), and fiber coarseness (0.78). An empirical model relating k R to particle density was developed.« less

Characterization of the high density plasma etching process of CCTO thin films for the fabrication of very high density capacitors

NASA Astrophysics Data System (ADS)

Altamore, C.; Tringali, C.; Sparta', N.; Di Marco, S.; Grasso, A.; Ravesi, S.

2010-02-01

In this work the feasibility of CCTO (Calcium Copper Titanate) patterning by etching process is demonstrated and fully characterized in a hard to etch materials etcher. CCTO sintered in powder shows a giant relative dielectric constant (105) measured at 1 MHz at room temperature. This feature is furthermore coupled with stability from 101 Hz to 106 Hz in a wide temperature range (100K - 600K). In principle, this property can allow to fabricate very high capacitance density condenser. Due to its perovskite multi-component structure, CCTO can be considered a hard to etch material. For high density capacitor fabrication, CCTO anisotropic etching is requested by using high density plasma. The behavior of etched CCTO was studied in a HRe- (High Density Reflected electron) plasma etcher using Cl2/Ar chemistry. The relationship between the etch rate and the Cl2/Ar ratio was also studied. The effects of RF MHz, KHz Power and pressure variation, the impact of HBr addiction to the Cl2/Ar chemistry on the CCTO etch rate and on its selectivity to Pt and photo resist was investigated.

The Effects of High Density on the X-ray Spectrum Reflected from Accretion Discs Around Black Holes

NASA Technical Reports Server (NTRS)

Garcia, Javier A.; Fabian, Andrew C.; Kallman, Timothy R.; Dauser, Thomas; Parker, Micahel L.; McClintock, Jeffrey E.; Steiner, James F.; Wilms, Jorn

2016-01-01

Current models of the spectrum of X-rays reflected from accretion discs around black holes and other compact objects are commonly calculated assuming that the density of the disc atmosphere is constant within several Thomson depths from the irradiated surface. An important simplifying assumption of these models is that the ionization structure of the gas is completely specified by a single, fixed value of the ionization parameter (xi), which is the ratio of the incident flux to the gas density. The density is typically fixed at n(sub e) = 10(exp 15) per cu cm. Motivated by observations, we consider higher densities in the calculation of the reflected spectrum. We show by computing model spectra for n(sub e) approximately greater than 10(exp 17) per cu cm that high-density effects significantly modify reflection spectra. The main effect is to boost the thermal continuum at energies 2 approximately less than keV. We discuss the implications of these results for interpreting observations of both active galactic nuclei and black hole binaries. We also discuss the limitations of our models imposed by the quality of the atomic data currently available.

Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na3VF6

NASA Astrophysics Data System (ADS)

Reshak, A. H.; Azam, Sikander

2014-05-01

The electronic structure, charge density and Fermi surface of Na3VF6 compound have been examined with the support of density functional theory (DFT). Using the full potential linear augmented plane wave method, we employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential to solve Kohn-Sham equations. The calculation show that Na3VF6 compound has metallic nature and the Fermi energy (EF) is assessed by overlapping of V-d state. The calculated density of states at the EF are about 18.655, 51.932 and 13.235 states/eV, and the bare linear low-temperature electronic specific heat coefficient (γ) is found to be 3.236 mJ/mol-K2, 9.008 mJ/mol-K2 and 2.295 mJ/mol-K2 for LDA, GGA and EVGGA, respectively. The Fermi surface is composed of two sheets. The chemical bonding of Na3VF6 compound is analyzed through the electronic charge density in the (1 1 0) crystallographic plane. The optical constants and thermal properties were also calculated and discussed.

Formation of cyanoallene (buta-2, 3-dienenitrile) in the interstellar medium: a quantum chemical and spectroscopic study

NASA Astrophysics Data System (ADS)

Singh, Amresh; Shivani; Misra, Alka; Tandon, Poonam

2014-03-01

The interstellar medium, filling the vast space between stars, is a rich reservoir of molecular material ranging from simple diatomic molecules to more complex, astrobiologically important molecules such as vinylcyanide, methylcyanodiaccetylene, cyanoallene, etc. Interstellar molecular cyanoallene is one of the most stable isomers of methylcynoacetylene. An attempt has been made to explore the possibility of forming cyanoallene in interstellar space by radical-radical and radical-molecule interaction schemes in the gaseous phase. The formation of cyanoallene starting from some simple, neutral interstellar molecules and radicals has been studied using density functional theory. The reaction energies and structures of the reactants and products show that the formation of cyanoallene is possible in the gaseous phase. Both of the considered reaction paths are totally exothermic and barrierless, thus giving rise to a high probability of occurrence. Rate constants for each step in the formation process of cyanoallene in both the reaction paths are estimated. A full vibrational analysis has been attempted for cyanoallene in the harmonic and anharmonic approximations. Anharmonic spectroscopic parameters such as rotational constants, rotation-vibration coupling constants and centrifugal distortion constants have been calculated.

Inter-class competition in stage-structured populations: effects of adult density on life-history traits of adult and juvenile common lizards.

PubMed

San-Jose, Luis M; Peñalver-Alcázar, Miguel; Huyghe, Katleen; Breedveld, Merel C; Fitze, Patrick S

2016-12-01

Ecological and evolutionary processes in natural populations are largely influenced by the population's stage-structure. Commonly, different classes have different competitive abilities, e.g., due to differences in body size, suggesting that inter-class competition may be important and largely asymmetric. However, experimental evidence states that inter-class competition, which is important, is rare and restricted to marine fish. Here, we manipulated the adult density in six semi-natural populations of the European common lizard, Zootoca vivipara, while holding juvenile density constant. Adult density affected juveniles, but not adults, in line with inter-class competition. High adult density led to lower juvenile survival and growth before hibernation. In contrast, juvenile survival after hibernation was higher in populations with high adult density, pointing to relaxed inter-class competition. As a result, annual survival was not affected by adult density, showing that differences in pre- and post-hibernation survival balanced each other out. The intensity of inter-class competition affected reproduction, performance, and body size in juveniles. Path analyses unravelled direct treatment effects on early growth (pre-hibernation) and no direct treatment effects on the parameters measured after hibernation. This points to allometry of treatment-induced differences in early growth, and it suggests that inter-class competition mainly affects the early growth of the competitively inferior class and thereby their future performance and reproduction. These results are in contrast with previous findings and, together with results in marine fish, suggest that the strength and direction of density dependence may depend on the degree of inter-class competition, and thus on the availability of resources used by the competing classes.

Testing the gravitational instability hypothesis?

NASA Technical Reports Server (NTRS)

Babul, Arif; Weinberg, David H.; Dekel, Avishai; Ostriker, Jeremiah P.

1994-01-01

We challenge a widely accepted assumption of observational cosmology: that successful reconstruction of observed galaxy density fields from measured galaxy velocity fields (or vice versa), using the methods of gravitational instability theory, implies that the observed large-scale structures and large-scale flows were produced by the action of gravity. This assumption is false, in that there exist nongravitational theories that pass the reconstruction tests and gravitational theories with certain forms of biased galaxy formation that fail them. Gravitational instability theory predicts specific correlations between large-scale velocity and mass density fields, but the same correlations arise in any model where (a) structures in the galaxy distribution grow from homogeneous initial conditions in a way that satisfies the continuity equation, and (b) the present-day velocity field is irrotational and proportional to the time-averaged velocity field. We demonstrate these assertions using analytical arguments and N-body simulations. If large-scale structure is formed by gravitational instability, then the ratio of the galaxy density contrast to the divergence of the velocity field yields an estimate of the density parameter Omega (or, more generally, an estimate of beta identically equal to Omega(exp 0.6)/b, where b is an assumed constant of proportionality between galaxy and mass density fluctuations. In nongravitational scenarios, the values of Omega or beta estimated in this way may fail to represent the true cosmological values. However, even if nongravitational forces initiate and shape the growth of structure, gravitationally induced accelerations can dominate the velocity field at late times, long after the action of any nongravitational impulses. The estimated beta approaches the true value in such cases, and in our numerical simulations the estimated beta values are reasonably accurate for both gravitational and nongravitational models. Reconstruction tests that show correlations between galaxy density and velocity fields can rule out some physically interesting models of large-scale structure. In particular, successful reconstructions constrain the nature of any bias between the galaxy and mass distributions, since processes that modulate the efficiency of galaxy formation on large scales in a way that violates the continuity equation also produce a mismatch between the observed galaxy density and the density inferred from the peculiar velocity field. We obtain successful reconstructions for a gravitational model with peaks biasing, but we also show examples of gravitational and nongravitational models that fail reconstruction tests because of more complicated modulations of galaxy formation.

High current densities enable exoelectrogens to outcompete aerobic heterotrophs for substrate.

PubMed

Ren, Lijiao; Zhang, Xiaoyuan; He, Weihua; Logan, Bruce E

2014-11-01

In mixed-culture microbial fuel cells (MFCs), exoelectrogens and other microorganisms compete for substrate. It has previously been assumed that substrate losses to other terminal electron acceptors over a fed-batch cycle, such as dissolved oxygen, are constant. However, a constant rate of substrate loss would only explain small increases in coulombic efficiencies (CEs, the fraction of substrate recovered as electrical current) with shorter cycle times, but not the large increases in CE that are usually observed with higher current densities and reduced cycle times. To better understand changes in CEs, COD concentrations were measured over time in fed-batch, single-chamber, air-cathode MFCs at different current densities (external resistances). COD degradation rates were all found to be first-order with respect to COD concentration, even under open circuit conditions with no current generation (first-order rate constant of 0.14 ± 0.01 h(-1) ). The rate of COD removal increased when there was current generation, with the highest rate constant (0.33 ± 0.02 h(-1) ) obtained at the lowest external resistance (100 Ω). Therefore, as the substrate concentration was reduced more quickly due to current generation, the rate of loss of substrate to non-exoelectrogens decreased due to this first-order substrate-concentration dependence. As a result, coulombic efficiencies rapidly increased due to decreased, and not constant, removal rates of substrate by non-exoelectrogens. These results show that higher current densities (lower resistances) redirect a greater percentage of substrate into current generation, enabling large increase in CEs with increased current densities. Biotechnol. Bioeng. 2014;111: 2163-2169. © 2014 Wiley Periodicals, Inc. © 2014 Wiley Periodicals, Inc.

Adsorption of hairy particles with mobile ligands: Molecular dynamics and density functional study

NASA Astrophysics Data System (ADS)

Borówko, M.; Sokołowski, S.; Staszewski, T.; Pizio, O.

2018-01-01

We study models of hairy nanoparticles in contact with a hard wall. Each particle is built of a spherical core with a number of ligands attached to it and each ligand is composed of several spherical, tangentially jointed segments. The number of segments is the same for all ligands. Particular models differ by the numbers of ligands and of segments per ligand, but the total number of segments is constant. Moreover, our model assumes that the ligands are tethered to the core in such a manner that they can "slide" over the core surface. Using molecular dynamics simulations we investigate the differences in the structure of a system close to the wall. In order to characterize the distribution of the ligands around the core, we have calculated the end-to-end distances of the ligands and the lengths and orientation of the mass dipoles. Additionally, we also employed a density functional approach to obtain the density profiles. We have found that if the number of ligands is not too high, the proposed version of the theory is capable to predict the structure of the system with a reasonable accuracy.

First principles LDA + U and GGA + U study of protactinium and protactinium oxides: dependence on the effective U parameter

NASA Astrophysics Data System (ADS)

Obodo, K. O.; Chetty, N.

2013-04-01

The electronic structure and properties of protactinium and its oxides (PaO and PaO2) have been studied within the framework of the local density approximation (LDA), the Perdew-Burke-Ernzerhof generalized gradient approximation [GGA(PBE)], LDA + U and GGA(PBE) + U implementations of density functional theory. The dependence of selected observables of these materials on the effective U parameter has been investigated in detail. The examined properties include lattice constants, bulk moduli, the effect of charge density distributions, the hybridization of the 5f orbital and the energy of formation for PaO and PaO2. The LDA gives better agreement with experiment for the bulk modulus than the GGA for Pa but the GGA gives better structural properties. We found that PaO is metallic and PaO2 is a Mott-Hubbard insulator. This is consistent with observations for the other actinide oxides. We discover that GGA and LDA incorrectly give metallic behavior for PaO2. The GGA(PBE) + U calculated indirect band gap of 3.48 eV reported for PaO2 is a prediction and should stimulate further studies of this material.

Initial observations of the nightside ionosphere of venus from pioneer venus orbiter radio occultations.

PubMed

Kliore, A J; Patel, I R; Nagy, A F; Cravens, T E; Gombosi, T I

1979-07-06

Pioneer Venus orbiter dual-frequency radio occultation measurements have produced many electron density profiles of the nightside ionosphere of Venus. Thirty-six of these profiles, measured at solar zenith angles (chi) from 90.60 degrees to 163.5 degrees , are discussed here. In the "deep" nightside ionosphere (chi > 110 degrees ), the structure and magnitude of the ionization peak are highly variable; the mean peak electron density is 16,700 +/- 7,200 (standard deviation) per cubic centimeter. In contrast, the altitude of the peak remains fairly constant with a mean of 142.2 +/- 4.1 kilometers, virtually identical to the altitude of the main peak of the dayside terminator ionosphere. The variations in the peak ionization are not directly related to contemporal variations in the solar wind speed. It is shown that electron density distributions similar to those observed in both magnitude and structure can be produced by the precipitation on the nightside of Venus of electron fluxes of about 108 per square centimeter per second with energies less than 100 electron volts. This mechanism could very likely be responsible for the maintenance of the persistent nightside ionosphere of Venus, although transport processes may also be important.

Pressure-Dependent Electronic and Transport Properties of Bulk Platinum Oxide by Density Functional Theory

NASA Astrophysics Data System (ADS)

Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh; Nekrasov, Kirill A.; Kichigina, Natalia V.

2018-02-01

The structural, electronic, and vibrational properties of bulk platinum oxide (PtO) at compressive pressures in the interval from 0 GPa to 35 GPa are investigated using the density functional theory. The calculated electronic band structure of PtO shows poor metallicity at very low density of states on the Fermi level. However, the hybrid pseudopotential calculation yielded 0.78 eV and 1.30 eV direct band and indirect gap, respectively. Importantly, our results predict that PtO has a direct band gap within the framework of HSE06, and it prefers equally zero magnetic order at different pressures. In the Raman spectra, peaks are slightly shifted towards higher frequency with the decrease in pressure. We have also calculated the thermoelectric properties, namely the electronic thermal conductivity and electrical conductivity, with respect to temperature and thermodynamic properties such as entropy, specific heat at constant volume, enthalpy and Gibbs free energy with respect to pressure. The result shows that PtO is a promising candidate for use as a catalyst, in sensors, as a photo-cathode in water electrolysis, for thermal decomposition of inorganic salt and fuel cells.

First Principles Investigation of Fluorine Based Strontium Series of Perovskites

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2016-11-01

Density functional theory is used to explore structural, elastic, and mechanical properties of SrLiF3, SrNaF3, SrKF3 and SrRbF3 fluoroperovskite compounds by means of an ab-initio Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method. Several lattice parameters are employed to obtain accurate equilibrium volume (Vo). The resultant quantities include ground state energy, elastic constants, shear modulus, bulk modulus, young's modulus, cauchy's pressure, poisson's ratio, shear constant, ratio of elastic anisotropy factor, kleinman's parameter, melting temperature, and lame's coefficient. The calculated structural parameters via DFT as well as analytical methods are found to be consistent with experimental findings. Chemical bonding is used to investigate corresponding chemical trends which authenticate combination of covalent-ionic behavior. Furthermore electron density plots as well as elastic and mechanical properties are reported for the first time which reveals that fluorine based strontium series of perovskites are mechanically stable and posses weak resistance towards shear deformation as compared to resistance towards unidirectional compression while brittleness and ionic behavior is dominated in them which decreases from SrLiF3 to SrRbF3. Calculated cauchy's pressure, poisson's ratio and B/G ratio also proves ionic nature in these compounds. The present methodology represents an effective and influential approach to calculate the whole set of elastic and mechanical parameters which would support to understand various physical phenomena and empower device engineers for implementing these materials in numerous applications.

Effect of elastic constants of liquid crystals in their electro-optical properties

NASA Astrophysics Data System (ADS)

Parang, Z.; Ghaffary, T.; Gharahbeigi, M. M.

Recently following the success of the density functional theory (DFT) in obtaining the structure and thermodynamics of homogeneous and inhomogeneous classical systems such as simple fluids, dipolar fluid and binary hard spheres, this theory was also applied to obtain the density profile of a molecular fluid in between hard planar walls by Kalpaxis and Rickayzen. In the theory of molecular fluids, the direct correlation function (DCF) can be used to calculate the equation of state, free energy, phase transition, elastic constants, etc. It is well known that the hard core molecular models play an important role in understanding complex liquids such as liquid crystals. In this paper, a classical fluid of nonspherical molecules is studied. The required homogeneous (DCF) is obtained by solving Orenstein-Zernike (OZ) integral equation numerically. Some of the molecules in the liquid crystals have a sphere shape and this kind of molecular fluid is considered here. The DCF sphere of the molecular fluid is calculated and it will be shown that the results are in good agreement with the pervious works and the results of computer simulation. Finally the electro-optical properties of ellipsoid liquid crystal using DCF of these molecules are calculated.

Dielectric investigation of the sliding charge-density wave in Tl0.3MoO3

NASA Astrophysics Data System (ADS)

Ramanujachary, K. V.; Collins, B. T.; Greenblatt, M.; Gerhardt, R.; Rietman, E. A.

1988-10-01

We have investigated the low-frequency complex conductivity of the charge-density-wave condensate in Tl0.3MoO3, in the temperature range 40-90 K, by the measurement of admittance sampled in the frequency interval 5 Hz-13 MHz. The observed response can be characterized in terms of a simple Debye relaxation model with a distribution of relaxation times by analogy with the reported behavior of its isostructural analog K0.3MoO3. Despite qualitative similarities with the general trends observed in K0.3MoO3, the relaxational response in Tl0.3MoO3 differed significantly in detail. Both the mean relaxation times (τ0) and static dielectric constants (ɛ0) are shown to have Arrhenius temperature dependence with activation energies of 743 and 152 K, respectively. For applied dc biases above the threshold field (ET) for nonlinear conduction, the response shows structure at frequencies that resemble ``washboard'' characteristics of a moving charge condensate. From the values of the high-frequency real and imaginary parts of the dielectric constants, the existence of yet another relaxation process is proposed.

The effects of temperature on optical properties of InGaN/GaN multiple quantum well light-emitting diodes

NASA Astrophysics Data System (ADS)

Li, Yi; Zhu, Youhua; Huang, Jing; Deng, Honghai; Wang, Meiyu; Yin, HaiHong

2017-02-01

The effects of temperature on the optical properties of InGaN/GaN quantum well (QW) light-emitting diodes have been investigated by using the six-by-six K-P method taking into account the temperature dependence of band gaps, lattice constants, and elastic constants. The numerical results indicate that the increase of temperature leads to the decrease of the spontaneous emission rate at the same injection current density due to the redistribution of carrier density and the increase of the non-radiative recombination rate. The product of Fermi-Dirac distribution functions of electron fc n and hole ( 1 - fv U m ) for the transitions between the three lowest conduction subbands (c1-c3) and the top six valence subbands (v1-v6) is larger at the lower temperature, which indicates that there are more electron-hole pairs distributed on the energy levels. It should be noted that the optical matrix elements of the inter-band transitions slightly increase at the higher temperature. In addition, the internal quantum efficiency of the InGaN/GaN QW structure is evidently decreased with increasing temperature.

Direct Ink Writing of Three-Dimensional (K, Na)NbO3-Based Piezoelectric Ceramics

PubMed Central

Li, Yayun; Li, Longtu; Li, Bo

2015-01-01

A kind of piezoelectric ink was prepared with Li, Ta, Sb co-doped (K, Na)NbO3 (KNN) powders. Piezoelectric scaffolds with diameters at micrometer scale were constructed from this ink by using direct ink writing method. According to the micro-morphology and density test, the samples sintered at 1100 °C for 2 h have formed ceramics completely with a high relative density of 98%. X-ray diffraction (XRD) test shows that the main phase of sintered samples is orthogonal (Na0.52K0.4425Li0.0375)(Nb0.87Sb0.07Ta0.06)O3. The piezoelectric constant d33 of 280 pC/N, dielectric constant ε of 1775, remanent polarization Pr of 18.8 μC/cm2 and coercive field Ec of 8.5 kV/cm prove that the sintered samples exhibit good electrical properties. The direct ink writing method allows one to design and rapidly fabricate piezoelectric structures in complex three-dimensional (3D) shapes without the need for any dies or lithographic masks, which will simplify the process of material preparation and offer new ideas for the design and application of piezoelectric devices. PMID:28788028

Fabrication of highly ordered polyaniline nanocone on pristine graphene for high-performance supercapacitor electrodes

NASA Astrophysics Data System (ADS)

Song, Ningning; Wang, Wucong; Wu, Yue; Xiao, Ding; Zhao, Yaping

2018-04-01

The hybrids of pristine graphene with polyaniline were synthesized by in situ polymerizations for making a high-performance supercapacitor. The formed high-ordered PANI nanocones were vertically aligned on the graphene sheets. The length of the PANI nanocones increased with the concentration of aniline monomer. The specific capacitance of the hybrids electrode in the three-electrode system was measured as high as 481 F/g at a current density of 0.1 A/g, and its stability remained 87% after constant charge-discharge 10000 cycles at a current density of 1 A/g. This outstanding performance is attributed to the coupling effects of the pristine graphene and the hierarchical structure of the PANI possessing high specific surface area. The unique structure of the PANI provided more charge transmission pathways and fast charge-transfer speed of electrons to the pristine graphene because of its large specific area exposed to the electrolyte. The hybrid is expected to have potential applications in supercapacitor electrodes.

Density of photon states in dye-doped chiral nematic liquid crystal cells in the presence of losses and gain.

PubMed

Mavrogordatos, Th K; Morris, S M; Castles, F; Hands, P J W; Ford, A D; Coles, H J; Wilkinson, T D

2012-07-01

We calculate the density of photon states (DOS) of the normal modes in dye-doped chiral nematic liquid crystal (LC) cells in the presence of various loss mechanisms. Losses and gain are incorporated into the transmission characteristics through the introduction of a small imaginary part in the dielectric constant perpendicular and along the director, for which we assume no frequency dispersion. Theoretical results are presented on the DOS in the region of the photonic band gap for a range of values of the loss coefficient and different values of the optical anisotropy. The obtained values of the DOS at the photonic band gap edges predict a reversal of the dominant modes in the structure. Our results are found to be in good agreement with the experimentally obtained excitation thresholds in chiral nematic LC lasers. The behavior of the DOS is also discussed for amplifying LC cells providing additional insight to the lasing mechanism of these structures.

Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials

NASA Astrophysics Data System (ADS)

Wahnón, P.; Tablero, C.

2002-04-01

A metallic isolated band in the middle of the band gap of several III-V semiconductors has been predicted as photovoltaic materials with the possibility of providing substantially enhanced efficiencies. We have investigated the electronic band structures and lattice constants of GanAsmM and GanPmM with M=Sc, Ti, V, and Cr, to identify whether this isolated band is likely to exist by means of accurate calculations. For this task, we use the SIESTA program, an ab initio periodic density-functional method, fully self consistent in the local-density approximation. Norm-conserving, nonlocal pseudopotentials and confined linear combination of atomic orbitals have been used. We have carried out a case study of GanAsmTi and GanPmTi energy-band structure including analyses of the effect of the basis set, fine k-point mesh to ensure numerical convergence, structural parameters, and generalized gradient approximation for exchange and correlation corrections. We find the isolated intermediate band when one Ti atom replaces the position of one As (or P) atom in the crystal structure. For this kind of compound we show that the intermediate band relative position inside the band gap and width are sensitive to the dynamic relaxation of the crystal and the size of the basis set.

Structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba)

NASA Astrophysics Data System (ADS)

Benahmed, A.; Bouhemadou, A.; Alqarni, B.; Guechi, N.; Al-Douri, Y.; Khenata, R.; Bin-Omran, S.

2018-05-01

First-principles calculations were performed to investigate the structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba) using two complementary approaches based on density functional theory. The pseudopotential plane-wave method was used to explore the structural and elastic properties whereas the full-potential linearised augmented plane wave approach was used to study the structural, electronic, optical and thermoelectric properties. The calculated structural parameters are in good consistency with the corresponding measured ones. The single-crystal and polycrystalline elastic constants and related properties were examined in details. The electronic properties, including energy band dispersions, density of states and charge-carrier effective masses, were computed using Tran-Blaha modified Becke-Johnson functional for the exchange-correlation potential. It is found that both studied compounds are direct band gap semiconductors. Frequency-dependence of the linear optical functions were predicted for a wide photon energy range up to 15 eV. Charge carrier concentration and temperature dependences of the basic parameters of the thermoelectric properties were explored using the semi-classical Boltzmann transport model. Our calculations unveil that the studied compounds are characterised by a high thermopower for both carriers, especially the p-type conduction is more favourable.

Transport, Structural and Mechanical Properties of Quaternary FeVTiAl Alloy

NASA Astrophysics Data System (ADS)

Bhat, Tahir Mohiuddin; Gupta, Dinesh C.

2016-11-01

The electronic, structural, magnetic and transport properties of FeVTiAl quaternary alloy have been investigated within the framework of density functional theory. The material is a completely spin-polarized half-metallic ferromagnet in its ground state with F-43m structure. The structural stability was further confirmed by elastic constants in the cubic phase with high Young's modulus and brittle nature. The present study predicts an energy band gap of 0.72 eV in a localized minority spin channel at equilibrium lattice parameter of 6.00 Å. The transport properties of the material are discussed based on the Seebeck coefficient, and electrical and thermal conductivity coefficients. The alloy presents large values of Seebeck coefficients, ~39 μV K-1 at room temperature (300 K), and has an excellent thermoelectric performance with ZT = ~0.8.

How Life History Can Sway the Fixation Probability of Mutants

PubMed Central

Li, Xiang-Yi; Kurokawa, Shun; Giaimo, Stefano; Traulsen, Arne

2016-01-01

In this work, we study the effects of demographic structure on evolutionary dynamics when selection acts on reproduction, survival, or both. In contrast to the previously discovered pattern that the fixation probability of a neutral mutant decreases while the population becomes younger, we show that a mutant with a constant selective advantage may have a maximum or a minimum of the fixation probability in populations with an intermediate fraction of young individuals. This highlights the importance of life history and demographic structure in studying evolutionary dynamics. We also illustrate the fundamental differences between selection on reproduction and selection on survival when age structure is present. In addition, we evaluate the relative importance of size and structure of the population in determining the fixation probability of the mutant. Our work lays the foundation for also studying density- and frequency-dependent effects in populations when demographic structures cannot be neglected. PMID:27129737

Electrical conduction mechanism and dielectric characterization of MnTPPCl thin films

NASA Astrophysics Data System (ADS)

Meikhail, M. S.; Oraby, A. H.; El-Nahass, M. M.; Zeyada, H. M.; Al-Muntaser, A. A.

2018-06-01

The AC conductivity and dielectric properties of MnTPPCl sandwich structure as Au/MnTPPCl/Au were studied. The conductivity of the MnTPPCl thin films have been interpreted by the correlated barrier hopping (CBH) model. The dominant conduction process have found to be the single polaron hopping conduction. The values of the hopping distance, Rω, barrier height, W, and the localized-state density, N, are estimated at different frequencies. The behavior of dielectric constant and dielectric loss was discussed as a function of temperature and frequency. The dielectric constant was described in terms of polarization mechanism in materials. The spectral behavior of dielectric loss is interpreted on the basis of the Giuntini et al. model [1]. The value of WM is obtained as 0.32 eV. A non-Debye relaxation phenomenon was observed from the dielectric relaxation mechanism.

Unconventional iron-based superconductor CsCa2Fe4As4F2: A first-principle study

NASA Astrophysics Data System (ADS)

Singh, Birender; Kumar, Pradeep

2018-05-01

In the present work, we have investigated the structural and electronic properties of newly discovered iron based superconductor CsCa2Fe4As4F2 using first principles calculations. Analysis of the density of states at the Fermi level suggests that Fe-3d states have dominating contribution, and within these 3d states contribution of eg states is significant suggesting multi-band nature of this superconductor. The upper bound of superconducting transition temperature, estimated using electron-phonon coupling constant is found to be ˜2.6 K. To produce the experimental value of transition temperature (28.2 K), a 4-5 times increase in the electron-phonon constant is necessary, hinting that conventional electron-phonon coupling is not enough to explain the origin of superconductivity.

Electronic and optical properties of RESn{sub 3} (RE=Pr & Nd) intermetallics: A first principles study

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

Pagare, G., E-mail: gita-pagare@yahoo.co.in; Abraham, Jisha A.; Department of Physics, National Defence Academy, Pune-411023

2015-06-24

A theoretical study of structural, electronic and optical properties of RESn{sub 3} (RE = Pr & Nd) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and the calculated lattice parameters show well agreement with the experimental results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. The linearmore » optical response of these compounds are also studied and the higher value of static dielectric constant shows the possibility to use them as good dielectric materials.« less

Nanoscale Electronic Structure of Cuprate Superconductors Investigated with Scanning Tunneling Spectroscopy

NASA Astrophysics Data System (ADS)

Williams, Tess Lawanna

Despite 25 years of intense research activity, high-temperature superconductors remain poorly understood, with the underlying pairing mechanism still unidentified. Efforts are complicated by the remarkably complex phase diagram, rich in energy-dependent charge and spin orders. In this thesis I describe the use of a Scanning Tunneling Microscope (STM) to study energy-dependent charge orders in Bi2-- yPbySr2CuO6+delta , a cuprate high-temperature superconductor. STM, a surface-sensitive probe used to map electronic structure with sub-meV energy resolution and sub-A spatial resolution, has contributed greatly to our current understanding of the cuprate high-temperature superconductors. However, STM data is acquired with a constant-current normalization condition. The measured differential conductance, g(x, y, V), is often taken to be proportional to the density of states at energy eV (where V is the voltage applied between tip and sample). In fact, due to the normalization condition, the measured g(x, y, V) is actually the quotient of the density of states at energy eV and the integrated density of states from the Fermi energy to eV. This unavoidable quotient may fold electronic structure from its true energy range into other energies. I discuss a new method to correct STM differential conductance spectra to remove the constant-current normalization condition. Using local work function measurements and the constant-current topograph, I create a map which does not suffer from the setpoint effect and contains a mixture of topographic information and properly normalized spectroscopic information. I apply this method to the extraction of the incommensurate charge modulation at q⃗˜34 2pa0 . I also extend the study of electronic nematic order, an atomic-lattice-periodic C4 → C2 symmetry breaking, from highly underdoped Bi2 Sr2CaCu2O 8+delta [28] to overdoped Bi2--yPb ySr2CuO6+/-delta. I find that the electronic nematic order parameter is robust to change of scan angle. I define and contrast three different electronic nematic orders with different phases with respect to the crystal. I discuss the effect of the choice of normalization and possible alternate explanations for the source of the calculated nematic order. Finally, I discuss a drift-correction technique, which removes picometer scale drift that is introduced into a spectral map by experimental imperfections, and characterize the optimal algorithm and potential artifacts that drift-correction may introduce.

The effect of relativity on stability of Copernicium phases, their electronic structure and mechanical properties

NASA Astrophysics Data System (ADS)

Čenčariková, Hana; Legut, Dominik

2018-05-01

The phase stability of the various crystalline structures of the super-heavy element Copernicium was determined based on the first-principles calculations with different levels of the relativistic effects. We utilized the Darwin term, mass-velocity, and spin-orbit interaction with the single electron framework of the density functional theory while treating the exchange and correlation effects using local density approximations. It is found that the spin-orbit coupling is the key component to stabilize the body-centered cubic (bcc) structure over the hexagonal closed packed (hcp) structure, which is in accord with Sol. Stat. Comm. 152 (2012) 530, but in contrast to Atta-Fynn and Ray (2015) [11], Gaston et al. (2007) [10], Papaconstantopoulos (2015) [9]. It seems that the main role here is the correct description of the semi-core relativistic 6p1/2 orbitals. The all other investigated structures, i.e. face-centered cubic (fcc) , simple cubic (sc) as well as rhombohedral (rh) structures are higher in energy. The criteria of mechanical stability were investigated based on the calculated elastic constants, identifying the phase instability of fcc and rh structures, but surprisingly confirm the stability of the energetically higher sc structure. In addition, the pressure-induced structural transition between two stable sc and bcc phases has been detected. The ground-state bcc structure exhibits the highest elastic anisotropy from single elements of the Periodic table. At last, we support the experimental findings that Copernicium is a metal.

Evolution of stochastic demography with life history tradeoffs in density-dependent age-structured populations.

PubMed

Lande, Russell; Engen, Steinar; Sæther, Bernt-Erik

2017-10-31

We analyze the stochastic demography and evolution of a density-dependent age- (or stage-) structured population in a fluctuating environment. A positive linear combination of age classes (e.g., weighted by body mass) is assumed to act as the single variable of population size, [Formula: see text], exerting density dependence on age-specific vital rates through an increasing function of population size. The environment fluctuates in a stationary distribution with no autocorrelation. We show by analysis and simulation of age structure, under assumptions often met by vertebrate populations, that the stochastic dynamics of population size can be accurately approximated by a univariate model governed by three key demographic parameters: the intrinsic rate of increase and carrying capacity in the average environment, [Formula: see text] and [Formula: see text], and the environmental variance in population growth rate, [Formula: see text] Allowing these parameters to be genetically variable and to evolve, but assuming that a fourth parameter, [Formula: see text], measuring the nonlinearity of density dependence, remains constant, the expected evolution maximizes [Formula: see text] This shows that the magnitude of environmental stochasticity governs the classical trade-off between selection for higher [Formula: see text] versus higher [Formula: see text] However, selection also acts to decrease [Formula: see text], so the simple life-history trade-off between [Formula: see text]- and [Formula: see text]-selection may be obscured by additional trade-offs between them and [Formula: see text] Under the classical logistic model of population growth with linear density dependence ([Formula: see text]), life-history evolution in a fluctuating environment tends to maximize the average population size. Published under the PNAS license.

FP-LAPW investigation of Al3(Sc1‑xTix) alloys properties in L12 and D022 structures

NASA Astrophysics Data System (ADS)

Khenioui, Youcef; Boulechfar, Rahima; Maazi, Noureddine; Ghemid, Sebti

2018-06-01

The ab-initio calculations based on the density functional theory (DFT) have been performed to study the structural, mechanical, electronic, thermal and thermodynamic properties of Al3Sc and Al3Ti binary compounds and their ternary mixture Al3(Sc1‑xTix) in L12 and D022 structures. The total energy calculations show that the L12 structure is the more stable one. The Al3Sc0.25Ti0.75 undergoes a martensitic transformation and the formation enthalpies and the lattice parameters decrease with increasing concentration x. The elastic constants are determined and the results show that all compounds are mechanically stable and the cubic cells are more easily deformed by shearing than by unidirectional compression. The elastic modulus indicates that the addition of Ti atoms to Al3Sc improves its ductility. The densities of states (DOSs) calculations show the strong spd hybridization which leads to the formation of a pseudo-gap near the Fermi level in ternary alloys. The densities of states at the Fermi level N(EF) confirm the phase stability. The quasi-harmonic Debye model is used to predict the thermal properties such as heat capacity, Debye temperature, Grüneisen parameter and thermal expansion coefficient of the considered alloys. The determination of Gibbs free mixing energy at different concentrations has been used to calculate the T-x diagram.

New Constraints on Dark Energy from the ObservedGrowth of the Most X-ray Luminous Galaxy Clusters

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

Mantz, A.; Allen, S.W.; Ebeling, H.

We present constraints on the mean matter density, {Omega}{sub m}, normalization of the density fluctuation power spectrum, {sigma}{sub 8}, and dark energy equation of state parameter, w, obtained from the X-ray luminosity function of the Massive Cluster Survey (MACS) in combination with the local BCS and REFLEX galaxy cluster samples. Our analysis incorporates the mass function predictions of Jenkins et al. (2001), a mass-luminosity relation calibrated using the data of Reiprich and Bohringer (2002), and standard priors on the Hubble constant, H{sub 0}, and mean baryon density, {Omega}{sub b} h{sup 2}. We find {Omega}{sub m}=0.27 {sup +0.06} {sub -0.05} andmore » {sigma}{sub 8}=0.77 {sup +0.07} {sub -0.06} for a spatially flat, cosmological constant model, and {Omega}{sub m}=0.28 {sup +0.08} {sub -0.06}, {sigma}{sub 8}=0.75 {+-} 0.08 and w=-0.97 {sup +0.20} {sub -0.19} for a flat, constant-w model. Our findings constitute the first precise determination of the dark energy equation of state from measurements of the growth of cosmic structure in galaxy clusters. The consistency of our result with w=-1 lends strong additional support to the cosmological constant model. The constraints are insensitive to uncertainties at the 10-20 percent level in the mass function and in the redshift evolution o the mass-luminosity relation; the constraint on dark energy is additionally robust against our choice of priors and known X-ray observational biases affecting the mass-luminosity relation. Our results compare favorably with those from recent analyses of type Ia supernovae, cosmic microwave background anisotropies, the X-ray gas mass fraction of relaxed galaxy clusters and cosmic shear. A simplified combination of the luminosity function data with supernova, cosmic microwave background and cluster gas fraction data using importance sampling yields the improved constraints {Omega}{sub m}=0.263 {+-} 0.014, {sigma}{sub 8}=0.79 {+-} 0.02 and w=-1.00 +- 0.05.« less

Using SN 1987A light echoes to determine mass loss from the progenitor

NASA Technical Reports Server (NTRS)

Crotts, Arlin P. S.; Kunkel, William E.

1991-01-01

The hypothesis that the blue progenitor of SN 1987A passed through a blue supergiant phase ending with the expulsion of the outer envelope is tested. The many light echoes seen near SN 1987A were used to search for a mass flow from the progenitor and for abrupt density changes at the limits of this smooth mass flow. The progenitor needed roughly a million yr to create these structures, assuming a constant mass loss at 15 km/s. The dust in the region is small-grained and isotropically scattering. Interaction between the progenitor blue supergiant and red supergiant winds is probably contained within a roughly spherical structure 1.5 pc in diameter.

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys: density functional calculations

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Jia, Guangrui; Zhang, Xianzhou; Jiao, Zhaoyong

2016-10-01

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys are systematically analysed using first-principles calculations. The lattice parameters agree well with the theoretical and experimental values which are searched as complete as possible indicating our calculations are reliable. The elastic properties are investigated first and are compared with the similar compounds CZTS and CZTSe due to the unavailable experimental data currently. The variation of the optical properties caused by the increase of Se/S ratio is discussed. The static optical constants are calculated and the corrected values are also predicted according to the available experimental data.

First principles investigation of structural, mechanical, dynamical and thermodynamic properties of AgMg under pressure

NASA Astrophysics Data System (ADS)

Cui, Rong Hua; Chao Dong, Zheng; Gui Zhong, Chong

2017-12-01

The effects of pressure on the structural, mechanical, dynamical and thermodynamic properties of AgMg have been investigated using first principles based on density functional theory. The optimized lattice constants agree well with previous experimental and theoretical results. The bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and Debye temperature under pressures were calculated. The calculated results of Cauchy pressure and B/G ratio indicate that AgMg shows ductile nature. Phonon dispersion curves suggest the dynamical stability of AgMg. The pressure dependent behavior of thermodynamic properties are calculated, the Helmholtz free energy and internal energy increase with increase of pressure, while entropy and heat capacity decrease.

New Design for an Adjustable Cise Space Maintainer

PubMed Central

2018-01-01

Objective The aim of this study is to present a new adjustable Cise space maintainer for preventive orthodontic applications. Methods Stainless steel based new design consists of six main components. In order to understand the major displacement and stress fields, structural analysis for the design is considered by using finite element method. Results Similar to major displacement at y-axis, critical stresses σx and τxy possess a linear distribution with constant increasing. Additionally, strain energy density (SED) plays an important role to determine critical biting load capacity. Conclusion Structural analysis shows that the space maintainer is stable and is used for maintaining and/or regaining the space which arouses early loss of molar tooth. PMID:29854764

A Brief Review of Recent Superconductivity Research at NIST

PubMed Central

Lundy, D. R.; Swartzendruber, L. J.; Bennett, L. H.

1989-01-01

A brief overview of recent superconductivity research at NIST is presented. Emphasis is placed on the new high-temperature oxide superconductors, though mention is made of important work on low-temperature superconductors, and a few historical notes are included. NIST research covers a wide range of interests. For the new high-temperature superconductors, research activities include determination of physical properties such as elastic constants and electronic structure, development of new techniques such as magnetic-field modulated microwave-absorption and determination of phase diagrams and crystal structure. For the low-temperature superconductors, research spans studying the effect of stress on current density to the fabrication of a new Josephson junction voltage standard. PMID:28053408

Effect of tellurium concentration on the structural, electronic and mechanical properties of beryllium sulphide: A DFT approach

NASA Astrophysics Data System (ADS)

Iyorzor, B. E.; Babalola, M. I.; Adetunji, B. I.; Bakare, F. O.

2018-05-01

The structural, electronic and mechanical properties of Be{S}1-xT{e}x are studied within the concentration range of 0≤slant x≤slant 1 using first-principles plane–wave Pseudopotential density functional theory (DFT) approach. We have used generalized gradient approximation (GGA) to treat the exchange-correlation potentials. The elastic constants, bulk, shear and Young’s moduli, Poisson’s ratio, and Zener’s anisotropic factors are calculated. The results were found to be in agreement with other available theoretical and experimental values. It was also observed that the existence and increase of Tellurium concentration decreases the hardness of the alloy.

Conduction band edge effective mass of La-doped BaSnO{sub 3}

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

James Allen, S., E-mail: allen@itst.ucsb.edu; Law, Ka-Ming; Raghavan, Santosh

2016-06-20

BaSnO{sub 3} has attracted attention as a promising material for applications requiring wide band gap, high electron mobility semiconductors, and moreover possesses the same perovskite crystal structure as many functional oxides. A key parameter for these applications and for the interpretation of its properties is the conduction band effective mass. We measure the plasma frequency of La-doped BaSnO{sub 3} thin films by glancing incidence, parallel-polarized resonant reflectivity. Using the known optical dielectric constant and measured electron density, the resonant frequency determines the band edge electron mass to be 0.19 ± 0.01. The results allow for testing band structure calculations and transport models.

Steady-state kinetics of solitary batrachotoxin-treated sodium channels. Kinetics on a bounded continuum of polymer conformations.

PubMed Central

Rubinson, K A

1992-01-01

The underlying principles of the kinetics and equilibrium of a solitary sodium channel in the steady state are examined. Both the open and closed kinetics are postulated to result from round-trip excursions from a transition region that separates the openable and closed forms. Exponential behavior of the kinetics can have origins different from small-molecule systems. These differences suggest that the probability density functions (PDFs) that describe the time dependences of the open and closed forms arise from a distribution of rate constants. The distribution is likely to arise from a thermal modulation of the channel structure, and this provides a physical basis for the following three-variable equation: [formula; see text] Here, A0 is a scaling term, k is the mean rate constant, and sigma quantifies the Gaussian spread for the contributions of a range of effective rate constants. The maximum contribution is made by k, with rates faster and slower contributing less. (When sigma, the standard deviation of the spread, goes to zero, then p(f) = A0 e-kt.) The equation is applied to the single-channel steady-state probability density functions for batrachotoxin-treated sodium channels (1986. Keller et al. J. Gen. Physiol. 88: 1-23). The following characteristics are found: (a) The data for both open and closed forms of the channel are fit well with the above equation, which represents a Gaussian distribution of first-order rate processes. (b) The simple relationship [formula; see text] holds for the mean effective rat constants. Or, equivalently stated, the values of P open calculated from the k values closely agree with the P open values found directly from the PDF data. (c) In agreement with the known behavior of voltage-dependent rate constants, the voltage dependences of the mean effective rate constants for the opening and closing of the channel are equal and opposite over the voltage range studied. That is, [formula; see text] "Bursts" are related to the well-known cage effect of solution chemistry. PMID:1312365

Structural charge site influence on the interlayer hydration of expandable three-sheet clay minerals

USGS Publications Warehouse

Kerns, Raymond L.; Mankin, Charles J.

1968-01-01

Previous investigations have demonstrated the influences of interlayer cation composition, relative humidity, temperature, and magnitude of interlayer surface charge on the interlayer hydration of montmorillonites and vermiculites. It has been suggested that the sites of layer charge deficiencies may also have an influence upon the amount of hydration that can take place in the interlayers of expandable clay minerals. If the interlayer cation-to-layer bonds are considered as ideally electrostatic, the magnitude of the forces resisting expansion may be expressed as a form of Coulomb's law. If this effect is significant, expandable structures in which the charge-deficiency sites are predominantly in the tetrahedral sheet should have less pronounced swelling properties than should structures possessing charge deficiencies located primarily in the octahedral sheet.Three samples that differed in location of layer charge sites were selected for study. An important selection criterion was a non-correlation between tetrahedral charge sites and high surface-charge density, and between octahedral charge sites and low surface-charge density.The effects of differences in interlayer cation composition were eliminated by saturating portions of each sample with the same cations. Equilibrium (001) d values at controlled constant humidities were used as a measure of the relative degree of interlayer hydration.Although no correlation could be made between the degree of interlayer hydration and total surface-charge density, the investigation does not eliminate total surface-charge density as being significant to the swelling properties of three-sheet clay-mineral structures. The results do indicate a correlation between more intense expandability and predominance of charge deficiencies in the octahedral sheet. Conversely, less intense swelling behavior is associated with predominantly tetrahedral charge deficiencies.

Polder maps: Improving OMIT maps by excluding bulk solvent

DOE PAGES

Liebschner, Dorothee; Afonine, Pavel V.; Moriarty, Nigel W.; ...

2017-02-01

The crystallographic maps that are routinely used during the structure-solution workflow are almost always model-biased because model information is used for their calculation. As these maps are also used to validate the atomic models that result from model building and refinement, this constitutes an immediate problem: anything added to the model will manifest itself in the map and thus hinder the validation. OMIT maps are a common tool to verify the presence of atoms in the model. The simplest way to compute an OMIT map is to exclude the atoms in question from the structure, update the corresponding structure factorsmore » and compute a residual map. It is then expected that if these atoms are present in the crystal structure, the electron density for the omitted atoms will be seen as positive features in this map. This, however, is complicated by the flat bulk-solvent model which is almost universally used in modern crystallographic refinement programs. This model postulates constant electron density at any voxel of the unit-cell volume that is not occupied by the atomic model. Consequently, if the density arising from the omitted atoms is weak then the bulk-solvent model may obscure it further. A possible solution to this problem is to prevent bulk solvent from entering the selected OMIT regions, which may improve the interpretative power of residual maps. This approach is called a polder (OMIT) map. Polder OMIT maps can be particularly useful for displaying weak densities of ligands, solvent molecules, side chains, alternative conformations and residues both in terminal regions and in loops. As a result, the tools described in this manuscript have been implemented and are available in PHENIX.« less

Compressive Strength of Cometary Surfaces Derived from Radar Observations

NASA Astrophysics Data System (ADS)

ElShafie, A.; Heggy, E.

2014-12-01

Landing on a comet nucleus and probing it, mechanically using harpoons, penetrometers and drills, and electromagnetically using low frequency radar waves is a complex task that will be tackled by the Rosetta mission for Comet 67P/Churyumov-Gerasimenko. The mechanical properties (i.e. density, porosity and compressive strength) and the electrical properties (i.e. the real and imaginary parts of the dielectric constant) of the comet nucleus, constrain both the mechanical and electromagnetic probing capabilities of Rosetta, as well as the choice of landing site, the safety of the landing, and subsurface data interpretation. During landing, the sounding radar data that will be collected by Rosetta's CONSERT experiment can be used to probe the comet's upper regolith layer by assessing its dielectric properties, which are then inverted to retrieve the surface mechanical properties. These observations can help characterize the mechanical properties of the landing site, which will optimize the operation of the anchor system. In this effort, we correlate the mechanical and electrical properties of cometary analogs to each other, and derive an empirical model that can be used to retrieve density, porosity and compressive strength from the dielectric properties of the upper regolith inverted from CONSERT observations during the landing phase. In our approach we consider snow as a viable cometary material analog due to its low density and its porous nature. Therefore, we used the compressive strength and dielectric constant measurements conducted on snow at a temperature of 250 K and a density range of 0.4-0.9 g/cm3 in order to investigate the relation between compressive strength and dielectric constant under cometary-relevant density range. Our results suggest that compressive strength increases linearly as function of the dielectric constant over the observed density range mentioned above. The minimum and maximum compressive strength of 0.5 and 4.5 MPa corresponded to a dielectric constant of 2.2 and 3.4 over the density range of 0.4-0.9 g/cm3. This preliminary correlation will be applied to the case of porous and dust contaminated snow under different temperatures to assess the surface mechanical properties for Comet 67P.

First-principles investigation of structural, elastic, lattice dynamical and thermodynamic properties of lithium sulfur under pressure

NASA Astrophysics Data System (ADS)

Saib, S.; Bouarissa, N.

2017-10-01

In this study we report on the influence of hydrostatic pressure on structural, elastic, lattice dynamical and thermal properties of Li2S in the anti-fluorite structure using ab initio pseudopotential approach based on the density functional perturbation theory. Our results are found to be in good agreement with those existing in the literature. The present phonon dispersion spectra, dielectric constants and Born effective charges may be seen as the first investigation for the material under load. The pressure dependence of all features of interest has been examined and discussed. Besides, the temperature dependence of the lattice parameter and bulk modulus is predicted. The generalized elastic stability criteria showed that the material of interest is mechanically unstable for pressures beyond 55 GPa.

Electronic states of domain structure in 1T-TaS2-x Se x observed by STM/STS

NASA Astrophysics Data System (ADS)

Fujii, D.; Iwasaki, T.; Akiyama, K.; Fujisawa, Y.; Demura, S.; Sakata, H.

2018-03-01

We report on a systematic scanning tunneling microscopy and spectroscopy (STM/STS) study on 1T–TaS2-x Se x (x = 0, 0.3, 1.0) at 4.2 K. While the compounds with x = 0 and 0.3, which undergoes the Mott transition, showed the commensurate charge density wave (CDW) with the period of \\sqrt{13}{a}0× \\sqrt{13}{a}0 (a 0 is in-plane lattice constant), the compound with x=1, which shows superconductivity at 3.5 K, exhibits anomalous domain structure: The domain structure consists of regions with regular array of David-stars divided by bright contrasted walls at positive bias voltage. We found the domain wall showed the different electronic state from that of the domain.

Boltzmann transport properties of ultra thin-layer of h-CX monolayers

NASA Astrophysics Data System (ADS)

Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh

2018-04-01

Structural, electronic and thermoelectric properties of monolayer h-CX (X= Al, As, B, Bi, Ga, In, P, N, Sb and Tl) have been computed using density functional theory (DFT). The structural, electronic band structure, phonon dispersion curves and thermoelectric properties have been investigated. h-CGa and h-CTl show the periodically lattice vibrations and h-CB and h-CIn show small imaginary ZA frequencies. Thermoelectric properties are obtained using BoltzTrap code with the constant relaxation time (τ) approximation such as electronic, thermal and electrical conductivity calculated for various temperatures. The results indicate that h-CGa, h-CIn, h-CTl and h-CAl have direct band gaps with minimum electronic thermal and electrical conductivity while h-CB and h-CN show the high electronic thermal and electrical conductivity with highest cohesive energy.

Structural and critical current properties in Al-doped MgB 2

NASA Astrophysics Data System (ADS)

Zheng, D. N.; Xiang, J. Y.; Lang, P. L.; Li, J. Q.; Che, G. C.; Zhao, Z. W.; Wen, H. H.; Tian, H. Y.; Ni, Y. M.; Zhao, Z. X.

2004-08-01

A series of Al-doped Mg 1- xAl xB 2 samples have been fabricated and systematic study on structure and superconducting properties have been carried out for the samples. In addition to a structural transition observed by XRD, TEM micrographs showed the existence of a superstructure of double c-axis lattice constant along the direction perpendicular to the boron honeycomb sheet. In order to investigate the effect of Al doping on flux pinning and critical current properties in MgB 2, measurements on the superconducting transition temperature Tc, irreversible field Birr and critical current density Jc were performed too, for the samples with the doping levels lower than 0.15 in particular. These experimental observations were discussed in terms of Al doping induced changes in carrier concentration.

Effect of grain size on structural and dielectric properties of barium titanate piezoceramics synthesized by high energy ball milling

NASA Astrophysics Data System (ADS)

Verma, Narendra Kumar; Patel, Sandeep Kumar Singh; Kumar, Dinesh; Singh, Chandra Bhal; Singh, Akhilesh Kumar

2018-05-01

We have investigated the effect of sintering temperature on the densification behaviour, grain size, structural and dielectric properties of BaTiO3 ceramics, prepared by high energy ball milling method. The Powder x-ray diffraction reveals the tetragonal structure with space group P4mm for all the samples. The samples were sintered at four different temperatures, (T = 900°C, 1000°C, 1100°C, 1200°C and 1300°C). Density increased with increasing sintering temperature, reaching up to 97% at 1300°C. A grain growth was observed with increasing sintering temperature. Impedance analyses of the sintered samples at various temperatures were performed. Increase in dielectric constant and Curie temperature is observed with increasing sintering temperature.

Mapping the universe.

PubMed

Geller, M J; Huchra, J P

1989-11-17

Maps of the galaxy distribution in the nearby universe reveal large coherent structures. The extent of the largest features is limited only by the size of the survey. Voids with a density typically 20 percent of the mean and with diameters of 5000 km s(-1) are present in every survey large enough to contain them. Many galaxies lie in thin sheet-like structures. The largest sheet detected so far is the "Great Wall" with a minimum extent of 60 h(-1) Mpc x 170 h(-1) Mpc, where h is the Hubble constant in units of 100 km s(-1) Mpc(-1). The frequent occurrence of these structures is one of several serious challenges to our current understanding of the origin and evolution of the large-scale distribution of matter in the universe.

Matter density versus distance for the neutrino beam from Fermilab to Lead, South Dakota, and comparison of oscillations with variable and constant density

NASA Astrophysics Data System (ADS)

Roe, Byron

2017-06-01

This paper is divided into two parts. In the first part, the material densities passed through for neutrinos going from FNAL to Sanford Laboratory are calculated using two recent density tables, Crustal [G. Laske, G. Masters, Z. Ma, and M. Pasyanos, Update on CRUST1.0—A 1-degree global model of Earth's crust, Geophys. Res. Abstracts 15, EGU2013-2658 (2013),; For the programs and tables, see the website: http://igppweb.ucsd.edu/ gabi/crust1.html.] and Shen-Ritzwoller [W. Shen and M. H. Ritzwoller, Crustal and uppermost mantle structure beneath the United States, J. Geophys. Res.: Solid Earth 121, 4306 (2016)], as well as the values from an older table PEMC [A. M. Dziewonski, A. L. Hales, and E. R. Lapwood, Parametrically simple earth models consistent with geophysical data, Phys. Earth Plan. Int. 10, 12 (1975); For further information see the website: http://ds.iris.edu/ds/products/emc-pem/.]. In the second part, neutrino oscillations at Sanford Laboratory are examined for the variable density table of Shen-Ritzwoller. These results are then compared with oscillation results using the mean density from the Shen-Ritzwoller tables and with one other fixed density. For the tests made here, the mean density results are quite similar to the results using the variable density vs distance.

Periodic Density Structures and the Origin of the Slow Solar Wind

NASA Technical Reports Server (NTRS)

Viall-Kepko, Nicholeen M.; Vourlidas, Angelos

2015-01-01

The source of the slow solar wind has challenged scientists for years. Periodic density structures (PDSs), observed regularly in the solar wind at 1 AU (Astronomical Unit), can be used to address this challenge. These structures have length scales of hundreds to several thousands of megameters and frequencies of tens to hundreds of minutes. Two lines of evidence indicate that PDSs are formed in the solar corona as part of the slow solar wind release and/or acceleration processes. The first is corresponding changes in compositional data in situ, and the second is PDSs observed in the inner Heliospheric Imaging data on board the Solar Terrestrial Relations Observatory (STEREO)/Sun Earth Connection Coronal and Heliospheric Investigation (SECCHI) suite. The periodic nature of these density structures is both a useful identifier as well as an important physical constraint on their origin. In this paper, we present the results of tracking periodic structures identified in the inner Heliospheric Imager in SECCHI back in time through the corresponding outer coronagraph (COR2) images. We demonstrate that the PDSs are formed around or below 2.5 solar radii-the inner edge of the COR2 field of view. We compute the occurrence rates of PDSs in 10 days of COR2 images both as a function of their periodicity and location in the solar corona, and we find that this set of PDSs occurs preferentially with a periodicity of approximately 90 minutes and occurs near streamers. Lastly, we show that their acceleration and expansion through COR2 is self-similar, thus their frequency is constant at distances beyond 2.5 solar radii.

Exploring the inner parsecs of active galactic nuclei using near-infrared high resolution polarimetric simulations with MontAGN

NASA Astrophysics Data System (ADS)

Grosset, L.; Rouan, D.; Gratadour, D.; Pelat, D.; Orkisz, J.; Marin, F.; Goosmann, R.

2018-04-01

Aims: In this paper we aim to constrain the properties of dust structures in the central first parsecs of active galactic nuclei (AGN). Our goal is to study the required optical depth and composition of different dusty and ionised structures. Methods: We developed a radiative transfer code called Monte Carlo for Active Galactic Nuclei (MontAGN), which is optimised for polarimetric observations in the infrared. With both this code and STOKES, designed to be relevant from the hard X-ray band to near-infrared wavelengths, we investigate the polarisation emerging from a characteristic model of the AGN environment. For this purpose, we compare predictions of our models with previous infrared observations of NGC 1068, and try to reproduce several key polarisation patterns revealed by polarisation mapping. Results: We constrain the required dust structures and their densities. More precisely, we find that the electron density inside the ionisation cone is about 2.0 × 109 m-3. With structures constituted of spherical grains of constant density, we also highlight that the torus should be thicker than 20 in term of K-band optical depth to block direct light from the centre. It should also have a stratification in density: a less dense outer rim with an optical depth at 2.2 μm typically between 0.8 and 4 for observing the double scattering effect previously proposed. Conclusions: We bring constraints on the dust structures in the inner parsecs of an AGN model supposed to describe NGC 1068. When compared to observations, this leads to an optical depth of at least 20 in the Ks band for the torus of NGC 1068, corresponding to τV ≈ 170, which is within the range of current estimation based on observations. In the future, we will improve our study by including non-uniform dust structures and aligned elongated grains to constrain other possible interpretations of the observations.

A theoretical study of perovskite CsXCl3 (X=Pb, Cd) within first principles calculations

NASA Astrophysics Data System (ADS)

Ilyas, Bahaa M.; Elias, Badal H.

2017-04-01

The structural, elastic, electronic, optical acoustic and thermodynamic properties of the cubic perovskite CsPbCl3 and CsCdCl3 unit cell, were studied using an ultra-soft pseudopotential plane wave, the Trouiller-Martins-Functional was utilized to perform these calculations. The study was implemented within both the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA). the Generalized Gradient Approximation (GGA) scheme proposed by van Leeuwen-Baerends which is the same as the Perdew-Wang 92 functional have been carried out to preform our calculations. As for the Local Density Approximation (LDA) the Teter-Pade parametrization (4/93) was implemented which is the same as Perdew-Wang that in its turn reproduces the Ceperley-Alder-Functional. The computed GGA/LDA-lattice parameter for both CsCdCl3 and CsPbCl3 is in an exquisite agreement with the experimental and theoretical results. The energy band structure shows that CsCdCl3 is Γ-R indirect band gap insulator, while CsPbCl3 is an insulator with a direct band gap Γ-Γ separating the valence bands from the conduction bands, which shows metallic nature after pressure 30 GPa. A hybridization exists between Pb-p states and Cl-p states for CsPbCl3, and Cd-p states and Cs-p states for the CsCdCl3 in the valence bonding region. Optimization of both cell shape (geometry) volume were investigated as pressure of 0-20 GPa and 0-40 GPa for the CsCdCl3 and CsPbCl3 respectively. The Pressure dependence of cubic perovskite elastic constants, Young modulus, bulk and shear moduli, Lame's constants, elastic anisotropy factor, elastic wave velocities, phonon dispersion, Debye temperature and the density of states of CsXCl3 (X=Pb, Cd) were theoretically calculated and compared with the other available theoretical results. The above elastic constants reveal the fact that both compounds are stable and show nature of ductility. For the optical properties, both the static refractive index and dielectric constant are found to be related proportionally to the indirect band gap of CsCdCl3. The refractive index, extinction coefficient, complex dielectric function, energy loss function, optical conductivity, reflectivity and absorption coefficient for 0-25 eV incident photon energies have been predicted. The phonon properties were investigated using response functions to predict the phonon lattice dispersion and the density of states. The thermal effect on the heat capacities, entropy, enthalpy and Free energy were predicted and compared using both the quasi-harmonic Debye model and response functions, the latter provided far better results. To the best of the authors' knowledge, most of the studied properties have not been experimentally reported so far. Generally, the computed results for both CsCdCl3 and CsPbCl3 are very satisfactory and show good agreement with other calculations.

Adsorption of surfactant ions and binding of their counterions at an air/water interface.

PubMed

Tagashira, Hiroaki; Takata, Youichi; Hyono, Atsushi; Ohshima, Hiroyuki

2009-01-01

An expression for the surface tension of an aqueous mixed solution of surfactants and electrolyte ions in the presence of the common ions was derived from the Helmholtz free energy of an air/water surface. By applying the equation to experimental data for the surface tension, the adsorption constant of surfactant ions onto the air/water interface, the binding constant of counterions on the surfactants, and the surface potential and surface charge density of the interface were estimated. The adsorption constant and binding constant were dependent on the species of surfactant ion and counterion, respectively. Taking account of the dependence of surface potential and surface charge density on the concentration of electrolyte, it was suggested that the addition of electrolyte to the aqueous surfactant solution brings about the decrease in the surface potential, the increase in the surface density of surfactant ions, and consequently, the decrease in the surface tension. Furthermore, it was found that the configurational entropy plays a predominant role for the surface tension, compared to the electrical work.

First-principles study of electronic properties of FeSe{sub 1-x}S{sub x} alloys

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

Kumar, Sandeep, E-mail: sandeep@phy.iitb.ac.in; Singh, Prabhakar P.

2016-05-06

We have studied the electronic and superconducting properties of FeSe{sub 1-x}S{sub x} (x = 0.0, 0.04) alloys by first-principles calculations using the Korringa-Kohn-Rostoker Atomic Sphere Approximation within the coherent potential approximation (KKR-ASA-CPA). The electronic structure calculations show the ground states of S-doped FeSe to be nonmagnetic. We present the results of our unpolarized calculations for these alloys in terms of density of states (DOS), band structures, Fermi surfaces and the superconducting transition temperature of FeSe and FeSe{sub 0.96}S{sub 0.04} alloys. We find that the substitution of S at Se site into FeSe exhibit the subtle changes in the electronic structuremore » with respect to the parent FeSe. We have also estimated bare Sommerfeld constant (γ{sub b}), electron-phonon coupling constant (λ) and the superconducting transition temperature (T{sub c}) for these alloys, which were found to be in good agreement with experiments.« less

Tautomerism, molecular structure, intramolecular hydrogen bond, and enol-enol equilibrium of para halo substituted 4,4,4-trifluoro-1-phenyl-1,3-butanedione; Experimental and theoretical studies

NASA Astrophysics Data System (ADS)

Darugar, V. R.; Vakili, M.; Nekoei, A. R.; Tayyari, S. F.; Afzali, R.

2017-12-01

Para halo, X = F, Cl, and Br, substitution effect on tautomerism, keto-enol content, molecular structure, intramolecular hydrogen bonding, and enol-enol equilibrium constants of 4,4,4-trifluoro-1-phenyl-1,3-butanedione, known as trifluorobenzoylacetone (TFBA), have been investigated by means of density functional theory calculations and NMR, IR, and UV-Vis spectroscopic methods. Comparing the calculated and experimental results suggests coexisting of two stable cis-enol forms of titled molecules in comparable proportions in the sample. The theoretical and experimental results show that the equilibrium constants between both stable cis-enol forms of the studied molecules are similar, about 1.1-1.2. According to the AIM calculated results performed at the B3LYP/6-311++G∗∗ level, the target para halo molecules have a hydrogen bond strength of about 18.6 kcal/mol, as a medium hydrogen bond, similar to that of TFBA. The theoretical and experimental results indicate that there is no considerable difference between the hydrogen bond strength of the X-substituted titled molecules.

Microstructure and composition analysis of low-Z/low-Z multilayers by combining hard and resonant soft X-ray reflectivity

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

Rao, P. N., E-mail: pnrao@rrcat.gov.in; Rai, S. K.; Srivastava, A. K.

2016-06-28

Microstructure and composition analysis of periodic multilayer structure consisting of a low electron density contrast (EDC) material combination by grazing incidence hard X-ray reflectivity (GIXR), resonant soft X-ray reflectivity (RSXR), and transmission electron microscopy (TEM) are presented. Measurements of reflectivity at different energies allow combining the sensitivity of GIXR data to microstructural parameters like layer thicknesses and interfacing roughness, with the layer composition sensitivity of RSXR. These aspects are shown with an example of 10-period C/B{sub 4}C multilayer. TEM observation reveals that interfaces C on B{sub 4}C and B{sub 4}C on C are symmetric. Although GIXR provides limited structural informationmore » when EDC between layers is low, measurements using a scattering technique like GIXR with a microscopic technique like TEM improve the microstructural information of low EDC combination. The optical constants of buried layers have been derived by RSXR. The derived optical constants from the measured RSXR data suggested the presence of excess carbon into the boron carbide layer.« less

Ab Initio Study of Electronic Structure, Elastic and Transport Properties of Fluoroperovskite LiBeF3

NASA Astrophysics Data System (ADS)

Benmhidi, H.; Rached, H.; Rached, D.; Benkabou, M.

2017-04-01

The aim of this work is to investigate the electronic, mechanical, and transport properties of the fluoroperovskite compound LiBeF3 by first-principles calculations using the full-potential linear muffin-tin orbital method based on density functional theory within the local density approximation. The independent elastic constants and related mechanical properties including the bulk modulus ( B), shear modulus ( G), Young's modulus ( E), and Poisson's ratio ( ν) have been studied, yielding the elastic moduli, shear wave velocities, and Debye temperature. According to the electronic properties, this compound is an indirect-bandgap material, in good agreement with available theoretical data. The electron effective mass, hole effective mass, and energy bandgaps with their volume and pressure dependence are investigated for the first time.

Influence of the surface chemistry on TiO2 - TiO2 nanocontact forces as measured by an UHV-AFM

NASA Astrophysics Data System (ADS)

Kunze, Christian; Giner, Ignacio; Torun, Boray; Grundmeier, Guido

2014-03-01

Particle-wall contact forces between a TiO2 film coated AFM tip and TiO2(1 1 0) single crystal surfaces were analyzed by means of UHV-AFM. As a reference system an octadecylphosphonic acid monolayer covered TiO2(1 1 0) surface was studied. The defect chemistry of the TiO2 substrate was modified by Ar ion bombardment, water dosing at 3 × 10-6 Pa and an annealing step at 473 K which resulted in a varying density of Ti(III) states. The observed contact forces are correlated to the surface defect density and are discussed in terms of the change in the electronic structure and its influence on the Hamaker constant.

Gladstone-Dale constant for CF4. [experimental design

NASA Technical Reports Server (NTRS)

Burner, A. W., Jr.; Goad, W. K.

1980-01-01

The Gladstone-Dale constant, which relates the refractive index to density, was measured for CF4 by counting fringes of a two-beam interferometer, one beam of which passes through a cell containing the test gas. The experimental approach and sources of systematic and imprecision errors are discussed. The constant for CF4 was measured at several wavelengths in the visible region of the spectrum. A value of 0.122 cu cm/g with an uncertainty of plus or minus 0.001 cu cm/g was determined for use in the visible region. A procedure for noting the departure of the gas density from the ideal-gas law is discussed.

Comparison of large-scale structures and velocities in the local universe

NASA Technical Reports Server (NTRS)

Yahil, Amos

1994-01-01

Comparison of the large-scale density and velocity fields in the local universe shows detailed agreement, strengthening the standard paradigm of the gravitational origin of these structures. Quantitative analysis can determine the cosmological density parameter, Omega, and biasing factor, b; there is virtually no sensitivity in any local analyses to the cosmologial constant, lambda. Comparison of the dipole anisotropy of the cosmic microwave background with the acceleration due to the Infrared Astronomy Satellite (IRAS) galaxies puts the linear growth factor in the range beta approximately equals Omega (exp 0.6)/b = 0.6(+0.7/-0.3) (95% confidence). A direct comparison of the density and velocity fields of nearby galaxies gives beta = 1.3 (+0.7/-0.6), and from nonlinear analysis the weaker limit (Omega greater than 0.45 for b greater than 0.5 (again 95% confidence). A tighter limit (Omega greater than 0.3 (4-6 sigma)), is obtained by a reconstruction of the probability distribution function of the initial fluctuations from which the structures observed today arose. The last two methods depend critically on the smooth velocity field determined from the observed velocities of nearby galaxies by the POTENT method. A new analysis of these velocities, with more than three times the data used to obtain the above quoted results, is now underway and promises to tighten the uncertainties considerably, as well as reduce systematic bias.

Thermodynamic stability and structural properties of cluster crystals formed by amphiphilic dendrimers

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

Lenz, Dominic A.; Likos, Christos N.; Blaak, Ronald

We pursue the goal of finding real-world examples of macromolecular aggregates that form cluster crystals, which have been predicted on the basis of coarse-grained, ultrasoft pair potentials belonging to a particular mathematical class [B. M. Mladek et al., Phys. Rev. Lett. 46, 045701 (2006)]. For this purpose, we examine in detail the phase behavior and structural properties of model amphiphilic dendrimers of the second generation by means of monomer-resolved computer simulations. On augmenting the density of these systems, a fluid comprised of clusters that contain several overlapping and penetrating macromolecules is spontaneously formed. Upon further compression of the system, amore » transition to multi-occupancy crystals takes place, the thermodynamic stability of which is demonstrated by means of free-energy calculations, and where the FCC is preferred over the BCC-phase. Contrary to predictions for coarse-grained theoretical models in which the particles interact exclusively by effective pair potentials, the internal degrees of freedom of these molecules cause the lattice constant to be density-dependent. Furthermore, the mechanical stability of monodisperse BCC and FCC cluster crystals is restricted to a bounded region in the plane of cluster occupation number versus density. The structural properties of the dendrimers in the dense crystals, including their overall sizes and the distribution of monomers are also thoroughly analyzed.« less

Exploratory studies of new avenues to achieve high electromechanical response and high dielectric constant in polymeric materials

NASA Astrophysics Data System (ADS)

Huang, Cheng

High performance soft electronic materials are key elements in advanced electronic devices for broad range applications including capacitors, actuators, artificial muscles and organs, smart materials and structures, microelectromechanical (MEMS) and microfluidic devices, acoustic devices and sensors. This thesis exploits new approaches to improve the electromechanical response and dielectric response of these materials. By making use of novel material phenomena such as large anisotropy in dipolar response in liquid crystals (LCs) and all-organic composites in which high dielectric constant organic solids and conductive polymers are either physically blended into or chemically grafted to a polymer matrix, we demonstrate that high dielectric constant and high electromechanical conversion efficiency comparable to that in ceramic materials can be achieved. Nano-composite approach can also be utilized to improve the performance of the electronic electroactive polymers (EAPs) and composites, for example, exchange coupling between the fillers and matrix with very large dielectric contrast can lead to significantly enhance the dielectric response as well as electromechanical response when the heterogeneity size of the composite is comparable to the exchange length. In addition to the dielectric composites, in which high dielectric constant fillers raise the dielectric constant of composites, conductive percolation can also lead to high dielectric constant in polymeric materials. An all-polymer percolative composite is introduced which exhibits very high dielectric constant (>7,000). The flexible all-polymer composites with a high dielectric constant make it possible to induce a high electromechanical response under a much reduced electric field in the field effect electroactive polymer (EAP) actuators (a strain of 2.65% with an elastic energy density of 0.18 J/cm3 can be achieved under a field of 16 V/mum). Agglomeration of the particles can also be effectively prevented by in situ preparation. High dielectric constant copper phthalocyanine oligomer and conductive polyaniline oligomer were successfully bonded to polyurethane backbone to form fully functionalized nano-phase polymers. Improvement of dispersibility of oligomers in polymer matrix makes the system self-organize the nanocomposites possessing oligomer nanophase (below 30nm) within the fully functionalized polymers. The resulting nanophase polymers significantly enhance the interface effect, which through the exchange coupling raises the dielectric response markedly above that expected from simple mixing rules for dielectric composites. Consequently, these nano-phase polymers offer a high dielectric constant (a dielectric constant near 1,000 at 20 Hz), improve the breakdown field and mechanical properties, and exhibit high electromechanical response. A longitudinal strain of more than -14% can be induced under a much reduced field, 23 V/mum, with an elastic energy density of higher than 1 J/cm3. The elastic modulus is as high as 100MPa, and a transverse strain is 7% under the same field. (Abstract shortened by UMI.)

SOL effects on the pedestal structure in DIII-D discharges

DOE PAGES

Sontag, Aaron C.; Chen, Xi; Canik, John; ...

2017-05-24

SOLPS analysis explains the differences in pedestal structure associated with different ion ∇B drift directions in DIII-D. Core transport models predict that fusion power scales roughly as the square of the pressure at the top of the pedestal, so understanding the effects that determine pedestal structure in steady-state operational scenarios is important to projecting scenarios developed in DIII-D to ITER and other devices. Both experiments and modeling indicate that scrape off layer (SOL) conditions are important in optimizing the pedestal structure for high-beta steady-state scenarios. The SOLPS code is used to provide interpretive analysis of the pedestal and SOL tomore » examine the nature of flows and fueling on the pedestal structure including the effects of drifts in the fluid model. This analysis shows that flows driven by the ion ∇B drift are outward when this drift is toward the x-point in a single-null divertor configuration (favorable ∇B direction for reduced H-mode power threshold), and inward when the drift is away from the x-point (unfavorable ∇B direction). It is hypothesized that these flows decrease the density gradient in the pedestal in the favorable direction, thereby stabilizing the kinetic ballooning mode (KBM) and increasing the pedestal width. Comparisons of pedestal structures in similarly shaped DIII-D steady-state plasmas confirm this change, showing increased density pedestal width and lower peak density and lower separatrix density with the favorable drift direction. The pedestal temperature is higher in the lower density case, resulting in an increased pedestal pressure, which indicates that the increased particle flux does not significantly degrade energy confinement. Modeling of cases with constant ∇B drift direction but changing between the more open lower divertor and more closed upper divertor show that there is increased fueling inside the pedestal with the more open geometry. As a result, the pedestal fueling rate for both attached and detached cases is always lower with more closed divertor geometry than in any cases with more open geometry.« less

SOL effects on the pedestal structure in DIII-D discharges

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

Sontag, Aaron C.; Chen, Xi; Canik, John

SOLPS analysis explains the differences in pedestal structure associated with different ion ∇B drift directions in DIII-D. Core transport models predict that fusion power scales roughly as the square of the pressure at the top of the pedestal, so understanding the effects that determine pedestal structure in steady-state operational scenarios is important to projecting scenarios developed in DIII-D to ITER and other devices. Both experiments and modeling indicate that scrape off layer (SOL) conditions are important in optimizing the pedestal structure for high-beta steady-state scenarios. The SOLPS code is used to provide interpretive analysis of the pedestal and SOL tomore » examine the nature of flows and fueling on the pedestal structure including the effects of drifts in the fluid model. This analysis shows that flows driven by the ion ∇B drift are outward when this drift is toward the x-point in a single-null divertor configuration (favorable ∇B direction for reduced H-mode power threshold), and inward when the drift is away from the x-point (unfavorable ∇B direction). It is hypothesized that these flows decrease the density gradient in the pedestal in the favorable direction, thereby stabilizing the kinetic ballooning mode (KBM) and increasing the pedestal width. Comparisons of pedestal structures in similarly shaped DIII-D steady-state plasmas confirm this change, showing increased density pedestal width and lower peak density and lower separatrix density with the favorable drift direction. The pedestal temperature is higher in the lower density case, resulting in an increased pedestal pressure, which indicates that the increased particle flux does not significantly degrade energy confinement. Modeling of cases with constant ∇B drift direction but changing between the more open lower divertor and more closed upper divertor show that there is increased fueling inside the pedestal with the more open geometry. As a result, the pedestal fueling rate for both attached and detached cases is always lower with more closed divertor geometry than in any cases with more open geometry.« less

Density functional theory study on aqueous aluminum-fluoride complexes: exploration of the intrinsic relationship between water-exchange rate constants and structural parameters for monomer aluminum complexes.

PubMed

Jin, Xiaoyan; Qian, Zhaosheng; Lu, Bangmei; Yang, Wenjing; Bi, Shuping

2011-01-01

Density functional theory (DFT) calculation is carried out to investigate the structures, (19)F and (27)Al NMR chemical shifts of aqueous Al-F complexes and their water-exchange reactions. The following investigations are performed in this paper: (1) the microscopic properties of typical aqueous Al-F complexes are obtained at the level of B3LYP/6-311+G**. Al-OH(2) bond lengths increase with F(-) replacing inner-sphere H(2)O progressively, indicating labilizing effect of F(-) ligand. The Al-OH(2) distance trans to fluoride is longer than other Al-OH(2) distance, accounting for trans effect of F(-) ligand. (19)F and (27)Al NMR chemical shifts are calculated using GIAO method at the HF/6-311+G** level relative to F(H(2)O)(6)(-) and Al(H(2)O)(6)(3+) references, respectively. The results are consistent with available experimental values; (2) the dissociative (D) activated mechanism is observed by modeling water-exchange reaction for [Al(H(2)O)(6-i)F(i)]((3-i)+) (i = 1-4). The activation energy barriers are found to decrease with increasing F(-) substitution, which is in line with experimental rate constants (k(ex)). The log k(ex) of AlF(3)(H(2)O)(3)(0) and AlF(4)(H(2)O)(2)(-) are predicted by three ways. The results indicate that the correlation between log k(ex) and Al-O bond length as well as the given transmission coefficient allows experimental rate constants to be predicted, whereas the correlation between log k(ex) and activation free energy is poor; (3) the environmental significance of this work is elucidated by the extension toward three fields, that is, polyaluminum system, monomer Al-organic system and other metal ions system with high charge-to-radius ratio.

Effect of the lithospheric thermal state on the Moho interface: A case study in South America

NASA Astrophysics Data System (ADS)

Bagherbandi, Mohammad; Bai, Yongliang; Sjöberg, Lars E.; Tenzer, Robert; Abrehdary, Majid; Miranda, Silvia; Alcacer Sanchez, Juan M.

2017-07-01

Gravimetric methods applied for Moho recovery in areas with sparse and irregular distribution of seismic data often assume only a constant crustal density. Results of latest studies, however, indicate that corrections for crustal density heterogeneities could improve the gravimetric result, especially in regions with a complex geologic/tectonic structure. Moreover, the isostatic mass balance reflects also the density structure within the lithosphere. The gravimetric methods should therefore incorporate an additional correction for the lithospheric mantle as well as deeper mantle density heterogeneities. Following this principle, we solve the Vening Meinesz-Moritz (VMM) inverse problem of isostasy constrained by seismic data to determine the Moho depth of the South American tectonic plate including surrounding oceans, while taking into consideration the crustal and mantle density heterogeneities. Our numerical result confirms that contribution of sediments significantly modifies the estimation of the Moho geometry especially along the continental margins with large sediment deposits. To account for the mantle density heterogeneities we develop and apply a method in order to correct the Moho geometry for the contribution of the lithospheric thermal state (i.e., the lithospheric thermal-pressure correction). In addition, the misfit between the isostatic and seismic Moho models, attributed mainly to deep mantle density heterogeneities and other geophysical phenomena, is corrected for by applying the non-isostatic correction. The results reveal that the application of the lithospheric thermal-pressure correction improves the RMS fit of the VMM gravimetric Moho solution to the CRUST1.0 (improves ∼ 1.9 km) and GEMMA (∼1.1 km) models and the point-wise seismic data (∼0.7 km) in South America.

Computational Study of Uniaxial Deformations in Silica Aerogel Using a Coarse-Grained Model.

PubMed

Ferreiro-Rangel, Carlos A; Gelb, Lev D

2015-07-09

Simulations of a flexible coarse-grained model are used to study silica aerogels. This model, introduced in a previous study (J. Phys. Chem. C 2007, 111, 15792), consists of spherical particles which interact through weak nonbonded forces and strong interparticle bonds that may form and break during the simulations. Small-deformation simulations are used to determine the elastic moduli of a wide range of material models, and large-deformation simulations are used to probe structural evolution and plastic deformation. Uniaxial deformation at constant transverse pressure is simulated using two methods: a hybrid Monte Carlo approach combining molecular dynamics for the motion of individual particles and stochastic moves for transverse stress equilibration, and isothermal molecular dynamics simulations at fixed Poisson ratio. Reasonable agreement on elastic moduli is obtained except at very low densities. The model aerogels exhibit Poisson ratios between 0.17 and 0.24, with higher-density gels clustered around 0.20, and Young's moduli that vary with aerogel density according to a power-law dependence with an exponent near 3.0. These results are in agreement with reported experimental values. The models are shown to satisfy the expected homogeneous isotropic linear-elastic relationship between bulk and Young's moduli at higher densities, but there are systematic deviations at the lowest densities. Simulations of large compressive and tensile strains indicate that these materials display a ductile-to-brittle transition as the density is increased, and that the tensile strength varies with density according to a power law, with an exponent in reasonable agreement with experiment. Auxetic behavior is observed at large tensile strains in some models. Finally, at maximum tensile stress very few broken bonds are found in the materials, in accord with the theory that only a small fraction of the material structure is actually load-bearing.

National Symposium on Polymers in the Service of Man, State-of-the-Art Symposium (16th) held June 9-11, 1980, Carnegie Institution, Washington, DC

DTIC Science & Technology

1980-01-01

aatrlx beadlag it is beneficial to compere the aeasered coaposite properties to theoreticel proper- ties eetlaeted fro» the coastltueat fiber end...v/o ueldlrectlmuei FP/A1 laminate. The calculated constants ere compere « to neaoured values in Table If «ad ere seem to be good agreement. The...Figure 16 comperes the specific unidirectional prop- erties (property/density) with structural metals Including titanium alloy (Ti-6A-4V) and 403

The mean observed meteorological structure and circulation of the stratosphere and mesosphere

NASA Technical Reports Server (NTRS)

Theon, J. S.; Smith, W. S.; Casey, J. F.; Kirkwood, B. R.

1972-01-01

Meteorological soundings of the upper stratosphere and mesosphere, conducted with in situ rocket techniques during all seasons of the year from several sites, ranging in latitude from 8 deg S to 71 deg N, are analyzed. The resulting data are compiled into mean monthly and seasonal profiles of temperature, pressure, density, and wind for each site and are presented in graphical and tabular form. Analyses of these mean values produced time cross sections, quasi-meridional cross sections, and constant level maps which are included.

Theoretical study of the magnetic behavior of hexanuclear Cu(II) and Ni(II) polysiloxanolato complexes.

PubMed

Ruiz, Eliseo; Cano, Joan; Alvarez, Santiago; Caneschi, Andrea; Gatteschi, Dante

2003-06-04

A theoretical density functional study of the exchange coupling in hexanuclear polysiloxanolato-bridged complexes of Cu(II) and Ni(II) is presented. By calculating the energies of three different spin configurations, we can obtain estimates of the first-, second-, and third-neighbor exchange coupling constants. The study has been carried out for the complete structures of the Cu pristine cluster and of the chloroenclathrated Ni complex as well as for the hypotethical pristine Ni compound and for magnetically dinuclear analogues M(2)Zn(4) (M = Cu, Ni).

First-principles study of length dependence of conductance in alkanedithiols

NASA Astrophysics Data System (ADS)

Zhou, Y. X.; Jiang, F.; Chen, H.; Note, R.; Mizuseki, H.; Kawazoe, Y.

2008-01-01

Electronic transport properties of alkanedithiols are calculated by a first-principles method based on density functional theory and nonequilibrium Green's function formalism. At small bias, the I-V characteristics are linear and the resistances conform to the Magoga's exponential law. The calculated length-dependent decay constant γ which reflects the effect of internal molecular structure is in accordance with most experiments quantitatively. Also, the calculated effective contact resistance R0 is in good agreement with the results of repeatedly measuring molecule-electrode junctions [B. Xu and N. Tao, Science 301, 1221 (2003)].

Socioeconomic status affects mosquito (Diptera: Culicidae) larval habitat type availability and infestation level.

PubMed

Dowling, Zara; Ladeau, Shannon L; Armbruster, Peter; Biehler, Dawn; Leisnham, Paul T

2013-07-01

Mosquito populations are largely regulated by processes occurring at the larval stage. We sampled mosquito larval microhabitats (mostly water-holding containers) in six neighborhoods in the Washington, DC, area that varied in socioeconomic status (SES) and housing structure (row houses vs. stand-alone houses) to test associations among these neighborhood characteristics, microhabitat abundance and parameters, and mosquito occurrence and densities. Thirty-four percent (33.9%) of sampled microhabitats contained mosquito larvae, and 93.1% of larvae were Aedes albopictus Skuse or Culex pipiens L. Five specific container types (drains, corrugated flexible drainpipes, planters, garbage cans, and buckets) accounted for the majority of water-holding (56.0%) and mosquito-positive (50.6%) microhabitats sampled. We found no associations between SES or housing structure with total microhabitat abundance per yard, mosquito occurrence or mosquito densities per microhabitat. In contrast, container purpose varied with SES, with low SES neighborhoods having greater numbers of disused containers and lower numbers of functional containers than low and medium SES neighborhoods. Ae. albopictus were 83% more abundant in disused containers, whereas Cx. pipiens were more abundant in structural and functional containers, possibly owing to species-specific oviposition and development related to water quality. Ae. albopictus densities increased over the summer, whereas Cx. pipiens densities remained constant. Ae. albopictus is usually the dominant pest in urban areas in the eastern United States; therefore, integrated mosquito management programs should incorporate the elimination of disused containers to reduce its infestation and adult production, especially in low SES neighborhoods where they occur most frequently.

All-solid-state Al-air batteries with polymer alkaline gel electrolyte

NASA Astrophysics Data System (ADS)

Zhang, Zhao; Zuo, Chuncheng; Liu, Zihui; Yu, Ying; Zuo, Yuxin; Song, Yu

2014-04-01

Aluminum-air (Al-air) battery is one of the most promising candidates for next-generation energy storage systems because of its high capacity and energy density, and abundance. The polyacrylic acid (PAA)-based alkaline gel electrolyte is used in all-solid-state Al-air batteries instead of aqueous electrolytes to prevent leakage. The optimal gel electrolyte exhibits an ionic conductivity of 460 mS cm-1, which is close to that of aqueous electrolytes. The Al-air battery peak capacity and energy density considering only Al can reach 1166 mAh g-1-Al and 1230 mWh g-1-Al, respectively, during constant current discharge. The battery prototype also exhibits a high power density of 91.13 mW cm-2. For the battery is a laminated structure, area densities of 29.2 mAh cm-2 and 30.8 mWh cm-2 are presented to appraise the performance of the whole cell. A novel design to inhibit anodic corrosion is proposed by separating the Al anode from the gel electrolyte when not in use, thereby effectively maintaining the available capacity of the battery.

Density Scaling of Glassy Dynamics and Dynamic Heterogeneities in Glass-forming Liquids.

NASA Astrophysics Data System (ADS)

Hu, Yuan-Chao; Yang, Yong; Wang, Wei-Hua

The discovery of density scaling in strongly correlating systems is an important progress for understanding the dynamic behaviors of supercooled liquids. Here we found for a ternary metallic glass-forming liquid, it is not strongly correlating thermodynamically, but its average dynamics, dynamic heterogeneities and static structure are still well described by density scaling with the same scaling exponent γ. As an intrinsic material constant stemming from the fundamental interatomic interactions, γ is theoretically predicted from the thermodynamic fluctuations of potential energy and the virial. Although γ is conventionally understood merely from the repulsive part of the inter-particle potentials, the strong correlation between γ and the Grüneisen parameter up to the accuracy of the Dulong-Petit approximation demonstrates the important roles of anharmonicity and attractive force of the interatomic potential in governing glass transition of metallic glass-formers. The supercooled dynamics and density scaling behaviors will also be discussed in model glass-forming liquids with tunable attractive potentials to further quantify the nonperturbative roles of attractive interactions. We acknowledge the support from ''Peter Ho Conference Scholarships'' of City University of Hong Kong.

A density-functional study on the electronic and vibrational properties of layered antimony telluride.

PubMed

Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

2015-03-04

We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

The expanding universe of thiolated gold nanoclusters and beyond.

PubMed

Jiang, De-en

2013-08-21

Thiolated gold nanoclusters form a universe of their own. Researchers in this field are constantly pushing the boundary of this universe by identifying new compositions and in a few "lucky" cases, solving their structures. Such solved structures, even if there are only few, provide important hints for predicting the many identified compositions that are yet to be crystallized or structure determined. Structure prediction is the most pressing issue for a computational chemist in this field. The success of the density functional theory method in gauging the energetic ordering of isomers for thiolated gold clusters has been truly remarkable, but to predict the most stable structure for a given composition remains a great challenge. In this feature article from a computational chemist's point of view, the author shows how one understands and predicts structures for thiolated gold nanoclusters based on his old and new results. To further entertain the reader, the author also offers several "imaginative" structures, claims, and challenges for this field.

The gas phase structure of α -pinene, a main biogenic volatile organic compound

NASA Astrophysics Data System (ADS)

Neeman, Elias M.; Avilés Moreno, Juan Ramón; Huet, Thérèse R.

2017-12-01

The gas phase structure of the bicyclic atmospheric aerosol precursor α-pinene was investigated employing a combination of quantum chemical calculation and Fourier transform microwave spectroscopy coupled to a supersonic jet expansion. The very weak rotational spectra of the parent species and all singly substituted 13C in natural abundance have been identified, from 2 to 20 GHz, and fitted to Watson's Hamiltonian model. The rotational constants were used together with geometrical parameters from density functional theory and ab initio calculations to determine the rs, r0, and rm(1 ) structures of the skeleton, without any structural assumption in the fit concerning the heavy atoms. The double C=C bond was found to belong to a quasiplanar skeleton structure containing 6 carbon atoms. Comparison with solid phase structure is reported. The significant differences of α-pinene in gas phase and other gas phase bicyclic monoterpene structures (β-pinene, nopinone, myrtenal, and bicyclo[3.1.1]heptane) are discussed.

Structural, electronic, mechanical and magnetic properties of rare earth nitrides REN (RE= Pm, Eu and Yb)

NASA Astrophysics Data System (ADS)

Murugan, A.; Rajeswarapalanichamy, R.; Santhosh, M.; Iyakutti, K.

2015-07-01

The structural, electronic and mechanical properties of rare earth nitrides REN (RE=Pm, Eu and Yb) are investigated in NaCl and CsCl, and zinc blende structures using first principles calculations based on density functional theory. The calculated lattice parameters are in good agreement with the available results. Among the considered structures, these nitrides are most stable in NaCl structure. A pressure induced structural phase transition from NaCl to CsCl phase is observed in all these nitrides. The electronic structure reveals that these rare earth nitrides are half metallic at normal pressure. These nitrides are found to be covalent and ionic in the stable phase. The computed elastic constants indicate that these nitrides are mechanically stable and elastically anisotropic. Our results confirm that these nitrides are ferromagnetic in nature. A ferromagnetic to non-magnetic phase transition is observed at the pressures of 21.5 GPa and 46.1 GPa in PmN and YbN respectively.

Novel Superdielectric Materials: Aqueous Salt Solution Saturated Fabric

PubMed Central

Phillips, Jonathan

2016-01-01

The dielectric constants of nylon fabrics saturated with aqueous NaCl solutions, Fabric-Superdielectric Materials (F-SDM), were measured to be >105 even at the shortest discharge times (>0.001 s) for which reliable data could be obtained using the constant current method, thus demonstrating the existence of a third class of SDM. Hence, the present results support the general theoretical SDM hypothesis, which is also supported by earlier experimental work with powder and anodized foil matrices: Any material composed of liquid containing dissolved, mobile ions, confined in an electrically insulating matrix, will have a very high dielectric constant. Five capacitors, each composed of a different number of layers of salt solution saturated nylon fabric, were studied, using a galvanostat operated in constant current mode. Capacitance, dielectric constant, energy density and power density as a function of discharge time, for discharge times from ~100 s to nearly 0.001 s were recorded. The roll-off rate of the first three parameters was found to be nearly identical for all five capacitors tested. The power density increased in all cases with decreasing discharge time, but again the observed frequency response was nearly identical for all five capacitors. Operational limitations found for F-SDM are the same as those for other aqueous solution SDM, particularly a low maximum operating voltage (~2.3 V), and dielectric “constants” that are a function of voltage, decreasing for voltages higher than ~0.8 V. Extrapolations of the present data set suggest F-SDM could be the key to inexpensive, high energy density (>75 J/cm3) capacitors. PMID:28774037

Hierarchical Pore-Patterned Carbon Electrodes for High-Volumetric Energy Density Micro-Supercapacitors.

PubMed

Kim, Cheolho; Moon, Jun Hyuk

2018-06-13

Micro-supercapacitors (MSCs) are attractive for applications in next-generation mobile and wearable devices and have the potential to complement or even replace lithium batteries. However, many previous MSCs have often exhibited a low volumetric energy density with high-loading electrodes because of the nonuniform pore structure of the electrodes. To address this issue, we introduced a uniform-pore carbon electrode fabricated by 3D interference lithography. Furthermore, a hierarchical pore-patterned carbon (hPC) electrode was formed by introducing a micropore by chemical etching into the macropore carbon skeleton. The hPC electrodes were applied to solid-state MSCs. We achieved a constant volumetric capacitance and a corresponding volumetric energy density for electrodes of various thicknesses. The hPC MSC reached a volumetric energy density of approximately 1.43 mW h/cm 3 . The power density of the hPC MSC was 1.69 W/cm 3 . We could control the capacitance and voltage additionally by connecting the unit MSC cells in series or parallel, and we confirmed the operation of a light-emitting diode. We believe that our pore-patterned electrodes will provide a new platform for compact but high-performance energy storage devices.

Relationship between plasma parameters and film microstructure in radio frequency magnetron sputter deposition of barium strontium titanate

NASA Astrophysics Data System (ADS)

Panda, B.; Dhar, A.; Nigam, G. D.; Bhattacharya, D.; Ray, S. K.

1998-01-01

Radio frequency magnetron sputtered Ba0.8Sr0.2TiO3 thin films have been deposited on silicon and Si/SiO2/SiN/Pt substrates. The analysis of plasma discharge has been carried out using the Langmuir probe technique. Both the pressure and power have been found to influence the ion density and self-bias of the target. Introduction of oxygen into the discharge effectively decreases the ion density. The structural and electrical properties have been investigated using x-ray diffraction, atomic force microscopy of deposited films and capacitance-voltage, conductance-voltage, and current density-electric field characteristics of fabricated capacitors. The growth and orientation of the films have been found to depend upon the type of substrates and deposition temperatures. The <100> texture in the film is promoted at a pressure 0.25 Torr with a moderately high value of ion density and low ion bombardment energy. Films deposited on Si/SiO2/SiN/Pt substrate have shown higher dielectric constant (191) and lower leakage current density (2.8×10-6 A/cm2 at 100 kV/cm) compared to that on silicon.

Friedberg-Lee model at finite temperature and density

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

Mao Hong; CCAST; Yao Minjie

2008-06-15

The Friedberg-Lee model is studied at finite temperature and density. By using the finite temperature field theory, the effective potential of the Friedberg-Lee model and the bag constant B(T) and B(T,{mu}) have been calculated at different temperatures and densities. It is shown that there is a critical temperature T{sub C}{approx_equal}106.6 MeV when {mu}=0 MeV and a critical chemical potential {mu}{approx_equal}223.1 MeV for fixing the temperature at T=50 MeV. We also calculate the soliton solutions of the Friedberg-Lee model at finite temperature and density. It turns out that when T{<=}T{sub C} (or {mu}{<=}{mu}{sub C}), there is a bag constant B(T) [ormore » B(T,{mu})] and the soliton solutions are stable. However, when T>T{sub C} (or {mu}>{mu}{sub C}) the bag constant B(T)=0 MeV [or B(T,{mu})=0 MeV] and there is no soliton solution anymore, therefore, the confinement of quarks disappears quickly.« less

Experimental investigation of large-scale vortices in a freely spreading gravity current

NASA Astrophysics Data System (ADS)

Yuan, Yeping; Horner-Devine, Alexander R.

2017-10-01

A series of laboratory experiments are presented to compare the dynamics of constant-source buoyant gravity currents propagating into laterally confined (channelized) and unconfined (spreading) environments. The plan-form structure of the spreading current and the vertical density and velocity structures on the interface are quantified using the optical thickness method and a combined particle image velocimetry and planar laser-induced fluorescence method, respectively. With lateral boundaries, the buoyant current thickness is approximately constant and Kelvin-Helmholtz instabilities are generated within the shear layer. The buoyant current structure is significantly different in the spreading case. As the current spreads laterally, nonlinear large-scale vortex structures are observed at the interface, which maintain a coherent shape as they propagate away from the source. These structures are continuously generated near the river mouth, have amplitudes close to the buoyant layer thickness, and propagate offshore at speeds approximately equal to the internal wave speed. The observed depth and propagation speed of the instabilities match well with the fastest growing mode predicted by linear stability analysis, but with a shorter wavelength. The spreading flows have much higher vorticity, which is aggregated within the large-scale structures. Secondary instabilities are generated on the leading edge of the braids between the large-scale vortex structures and ultimately break and mix on the lee side of the structures. Analysis of the vortex dynamics shows that lateral stretching intensifies the vorticity in the spreading currents, contributing to higher vorticity within the large-scale structures in the buoyant plume. The large-scale instabilities and vortex structures observed in the present study provide new insights into the origin of internal frontal structures frequently observed in coastal river plumes.

A transport equation for the scalar dissipation in reacting flows with variable density: First results

NASA Technical Reports Server (NTRS)

Mantel, T.

1993-01-01

Although the different regimes of premixed combustion are not well defined, most of the recent developments in turbulent combustion modeling are led in the so-called flamelet regime. The goal of these models is to give a realistic expression to the mean reaction rate (w). Several methods can be used to estimate (w). Bray and coworkers (Libby & Bray 1980, Bray 1985, Bray & Libby 1986) express the instantaneous reaction rate by means of a flamelet library and a frequency which describes the local interaction between the laminar flamelets and the turbulent flowfield. In another way, the mean reaction rate can be directly connected to the flame surface density (Sigma). This quantity can be given by the transport equation of the coherent flame model initially proposed by Marble & Broadwell 1977 and developed elsewhere. The mean reaction rate, (w), can also be estimated thanks to the evolution of an arbitrary scalar field G(x, t) = G(sub O) which represents the flame sheet. G(x, t) is obtained from the G-equation proposed by Williams 1985, Kerstein et al. 1988 and Peters 1993. Another possibility proposed in a recent study by Mantel & Borghi 1991, where a transport equation for the mean dissipation rate (epsilon(sub c)) of the progress variable c is used to determine (w). In their model, Mantel & Borghi 1991 considered a medium with constant density and constant diffusivity in the determination of the transport equation for (epsilon(sub c)). A comparison of different flamelet models made by Duclos et al. 1993 shows the realistic behavior of this model even in the case of constant density. Our objective in this present report is to present preliminary results on the study of this equation in the case of variable density and variable diffusivity. Assumptions of constant pressure and a Lewis number equal to unity allow us to significantly simplify the equation. A systematic order of magnitude analysis based on adequate scale relations is performed on each term of the equation. As in the case of constant density and constant diffusivity, the effects of stretching of the scalar field by the turbulent strain field, of local curvature, and of chemical reactions are predominant. In this preliminary work, we suggest closure models for certain terms, which will be validated after comparisons with DNS data.

Bio-inspired colorimetric film based on hygroscopic coloration of longhorn beetles (Tmesisternus isabellae)

PubMed Central

Seo, Han-bok; Lee, Seung-Yop

2017-01-01

Structure-dependent colour is caused by the interaction of light with photonic crystal structures rather than pigments. The elytra of longhorn beetles Tmesisternus isabellae appear to be iridescent green in a dry state and turn to red when exposed to humidity. Based on the hygroscopic colouration of the longhorn beetle, we have developed centimeter-scale colorimetric opal films using a novel self-assembly method. The micro-channel assisted assembly technique adopts both natural evaporation and rotational forced drying, enhancing the surface binding of silica particles and the packing density by reducing the lattice constant and structural defects. The fabricated large-scale photonic film changes its structural colour from green to red when exposed to water vapour, similarly to the colorimetric feature of the longhorn beetle. The humidity-dependent colour change of the opal film is shown to be reversible and durable over five-hundred cycles of wetting and drying. PMID:28322307

Structural and electronic properties of L-amino acids

NASA Astrophysics Data System (ADS)

Tulip, P. R.; Clark, S. J.

2005-05-01

The structural and electronic properties of four L-amino acids alanine, leucine, isoleucine, and valine have been investigated using density functional theory (DFT) and the generalized gradient approximation. Within the crystals, it is found that the constituent molecules adopt zwitterionic configurations, in agreement with experimental work. Lattice constants are found to be in good agreement with experimentally determined values, although certain discrepancies do exist due to the description of van der Waals interactions. We find that these materials possess wide DFT band gaps in the region of 5 eV, with electrons highly localized to the constituent molecules. It is found that the main mechanisms behind crystal formation are dipolar interactions and hydrogen bonding of a primarily electrostatic character, in agreement with current biochemical understanding of these systems. The electronic structure suggests that the amine and carboxy functional groups are dominant in determining band structure.

Bio-inspired colorimetric film based on hygroscopic coloration of longhorn beetles (Tmesisternus isabellae)

NASA Astrophysics Data System (ADS)

Seo, Han-Bok; Lee, Seung-Yop

2017-03-01

Structure-dependent colour is caused by the interaction of light with photonic crystal structures rather than pigments. The elytra of longhorn beetles Tmesisternus isabellae appear to be iridescent green in a dry state and turn to red when exposed to humidity. Based on the hygroscopic colouration of the longhorn beetle, we have developed centimeter-scale colorimetric opal films using a novel self-assembly method. The micro-channel assisted assembly technique adopts both natural evaporation and rotational forced drying, enhancing the surface binding of silica particles and the packing density by reducing the lattice constant and structural defects. The fabricated large-scale photonic film changes its structural colour from green to red when exposed to water vapour, similarly to the colorimetric feature of the longhorn beetle. The humidity-dependent colour change of the opal film is shown to be reversible and durable over five-hundred cycles of wetting and drying.

First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure

NASA Astrophysics Data System (ADS)

Wang, Z. P.; Fang, Q. H.; Li, J.; Liu, B.

2018-04-01

Structural, mechanical and electronic properties of βTiNb alloy under high pressure have been investigated based on the density functional theory (DFT). The dependences of dimensionless volume ratio, elastic constants, bulk modulus, Young's modulus, shear modulus, ductile/brittle, anisotropy and Poisson's ratio on applied pressure are all calculated successfully. The results reveal that βTiNb alloy is mechanically stable under pressure below 23.45 GPa, and the pressure-induced phase transformation could occur beyond this critical value. Meanwhile, the applied pressure can effectively promote the mechanical properties of βTiNb alloy, including the resistances to volume change, elastic deformation and shear deformation, as well as the material ductility and metallicity. Furthermore, the calculated electronic structures testify that βTiNb alloy performs the metallicity and the higher pressure reduces the structural stability of unit cell.

Substrate temperature effect on structural and optical properties of Bi2Te3 thin films

NASA Astrophysics Data System (ADS)

Jariwala, B. S.; Shah, D. V.; Kheraj, Vipul

2012-06-01

Structural and optical properties of Bi2Te3 thin films, thermally evaporated on well-cleaned glass substrates at different substrate temperatures, are reported here. X-ray diffraction was carried out for the structural characterization. XRD patterns of the films exhibit preferential orientation along the [0 1 5] direction for the films deposited at all the substrate temperatures together with other supported planes [2 0 5] & [1 1 0]. All other deposition conditions like thickness, deposition rate and pressure were maintained same throughout the experiment. X-ray diffraction lines confirm that the grown films are polycrystalline in nature with hexagonal crystal structure. The effect of substrate temperature on lattice constants, grain size, micro strain, number of crystallites and dislocation density have been investigated and reported in this paper. Also the substrate temperature effect on the optical property has been also investigated using the FTIR spectroscopy.

Basic electronic properties of iron selenide under variation of structural parameters

NASA Astrophysics Data System (ADS)

Guterding, Daniel; Jeschke, Harald O.; Valentí, Roser

2017-09-01

Since the discovery of high-temperature superconductivity in the thin-film FeSe /SrTiO3 system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the electronic structures that could be realized in iron selenide if the structural parameters could be tuned at liberty. We calculate the momentum dependence of the susceptibility and investigate the symmetry of electron pairing within the random phase approximation. Both the susceptibility and the symmetry of electron pairing depend on the structural parameters in a nontrivial way. These results are consistent with the known experimental behavior of binary iron chalcogenides and, at the same time, reveal two promising ways of tuning superconducting transition temperatures in these materials: on one hand by expanding the iron lattice of FeSe at constant iron-selenium distance and, on the other hand, by increasing the iron-selenium distance with unchanged iron lattice.

Periodic density modulation for quasi-phase-matching of optical frequency conversion is inefficient under shallow focusing and constant ambient pressure.

PubMed

Hadas, Itai; Bahabad, Alon

2016-09-01

The two main mechanisms of a periodic density modulation relevant to nonlinear optical conversion in a gas medium are spatial modulations of the index of refraction and of the number of emitters. For a one-dimensional model neglecting focusing and using a constant ambient pressure, it is shown theoretically and demonstrated numerically that the effects of these two mechanisms during frequency conversion cancel each other exactly. Under the considered conditions, this makes density modulation inefficient for quasi-phase-matching an optical frequency conversion process. This result is particularly relevant for high-order harmonic generation.

Thermodynamical transcription of density functional theory with minimum Fisher information

NASA Astrophysics Data System (ADS)

Nagy, Á.

2018-03-01

Ghosh, Berkowitz and Parr designed a thermodynamical transcription of the ground-state density functional theory and introduced a local temperature that varies from point to point. The theory, however, is not unique because the kinetic energy density is not uniquely defined. Here we derive the expression of the phase-space Fisher information in the GBP theory taking the inverse temperature as the Fisher parameter. It is proved that this Fisher information takes its minimum for the case of constant temperature. This result is consistent with the recently proven theorem that the phase-space Shannon information entropy attains its maximum at constant temperature.

Kohn Anomaly and Phase Stability in Group VB Transition Metals

DOE PAGES

Landa, Alexander; Soderlind, Per; Naumov, Ivan; ...

2018-03-26

In the periodic table, only a few pure metals exhibit lattice or magnetic instabilities associated with Fermi surface nesting, the classical examples being α-U and Cr. Whereas α-U displays a strong Kohn anomaly in the phonon spectrum that ultimately leads to the formation of charge density waves (CDWs), Cr is known for its nesting-induced spin density waves (SDWs). Recently, it has become clear that a pronounced Kohn anomaly and the corresponding softening in the elastic constants is also the key factor that controls structural transformations and mechanical properties in compressed group VB metals—materials with relatively high superconducting critical temperatures. Thismore » article reviews the current understanding of the structural and mechanical behavior of these metals under pressure with an introduction to the concept of the Kohn anomaly and how it is related to the important concept of Peierls instability. We review both experimental and theoretical results showing different manifestations of the Kohn anomaly in the transverse acoustic phonon mode TA (ξ00) in V, Nb, and Ta. Specifically, in V the anomaly triggers a structural transition to a rhombohedral phase, whereas in Nb and Ta it leads to an anomalous reduction in yield strength.« less

Kohn Anomaly and Phase Stability in Group VB Transition Metals

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

Landa, Alexander; Soderlind, Per; Naumov, Ivan

In the periodic table, only a few pure metals exhibit lattice or magnetic instabilities associated with Fermi surface nesting, the classical examples being α-U and Cr. Whereas α-U displays a strong Kohn anomaly in the phonon spectrum that ultimately leads to the formation of charge density waves (CDWs), Cr is known for its nesting-induced spin density waves (SDWs). Recently, it has become clear that a pronounced Kohn anomaly and the corresponding softening in the elastic constants is also the key factor that controls structural transformations and mechanical properties in compressed group VB metals—materials with relatively high superconducting critical temperatures. Thismore » article reviews the current understanding of the structural and mechanical behavior of these metals under pressure with an introduction to the concept of the Kohn anomaly and how it is related to the important concept of Peierls instability. We review both experimental and theoretical results showing different manifestations of the Kohn anomaly in the transverse acoustic phonon mode TA (ξ00) in V, Nb, and Ta. Specifically, in V the anomaly triggers a structural transition to a rhombohedral phase, whereas in Nb and Ta it leads to an anomalous reduction in yield strength.« less

A multi-dielectric-layered triboelectric nanogenerator as energized by corona discharge.

PubMed

Shao, Jia Jia; Tang, Wei; Jiang, Tao; Chen, Xiang Yu; Xu, Liang; Chen, Bao Dong; Zhou, Tao; Deng, Chao Ran; Wang, Zhong Lin

2017-07-13

Triboelectric nanogenerators (TENGs) have been invented recently for meeting the power requirements of small electronics and potentially solving the worldwide energy crisis. Here, we developed a vertical contact-separation mode TENG based on a novel multi-dielectric-layered (MDL) structure, which was comprised of parylene C, polyimide and SiO 2 films. By using the corona discharge approach, the surface charge density was enhanced to as high as 283 μC m -2 , and especially the open-circuit voltage could be increased by a factor of 55 compared with the original value. Furthermore, the theoretical models were built to reveal the output characteristics and store the electrostatic energy of the TENG. The influences of the structural parameters and operation conditions including the effective dielectric thickness, dielectric constant, gap distance and air breakdown voltage were investigated systematically. It was found that the output performances such as the peak voltage and power density are approximately proportional to the thickness of the MDL film, but they would be restricted by the air breakdown voltage. These unique structures and models could be used to deepen the understanding of the fundamental mechanism of TENGs, and serve as an important guide for designing high performance TENGs.

Mechanisms of the micro-crack generation in an ultra-thin AlN/GaN superlattice structure grown on Si(110) substrates by metalorganic chemical vapor deposition

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

Shen, X. Q., E-mail: xq-shen@aist.go.jp; Takahashi, T.; Ide, T.

2015-09-28

We investigate the generation mechanisms of micro-cracks (MCs) in an ultra-thin AlN/GaN superlattice (SL) structure grown on Si(110) substrates by metalorganic chemical vapor deposition. The SL is intended to be used as an interlayer (IL) for relaxing tensile stress and obtaining high-quality crack-free GaN grown on Si substrates. It is found that the MCs can be generated by two different mechanisms, where large mismatches of the lattice constant (LC) and the coefficient of thermal expansion (CTE) play key roles in the issue. Different MC configurations (low-density and high-density MCs) are observed, which are considered to be formed during the differentmore » growth stages (SL growth and cooling down processes) due to the LC and the CTE effects. In-situ and ex-situ experimental results support the mechanism interpretations of the MCs generation. The mechanism understanding makes it possible to optimize the SL IL structure for growing high-quality crack-free GaN films on Si substrates for optical and electronic device applications.« less

Simulation of a turbulent flame in a channel

NASA Technical Reports Server (NTRS)

Bruneaux, G.; Akselvoll, K.; Poinsot, T.; Ferziger, J. H.

1994-01-01

The interaction between turbulent premixed flames and channel walls is studied. Combustion is represented by a simple irreversible reaction with a large activation temperature. Feedback to the flowfield is suppressed by invoking a constant density assumption. The effect of wall distance on local and global flame structure is investigated. Quenching distances and maximum wall heat fluxes computed in laminar cases are compared to DNS results. It is found that quenching distances decrease and maximum heat fluxes increase relative to laminar flame values. It is shown that these effects are due to large coherent structures which push flame elements towards to wall. The effect of wall strain is studied in flame-wall interaction in a stagnation line flow; this is used to explain the DNS results. It is also shown that 'remarkable' flame events are produced by interaction with a horseshoe vortex: burnt gases are pushed towards the wall at high speed and induce quenching and high wall heat fluxes while fresh gases are expelled from the wall region and form finger-like structures. Effects of the wall on flame surface density are investigated, and a simple model for flame-wall interaction is proposed; its predictions compare well with the DNS results.

Gradient Mn-La-Pt Catalysts with Three-layered Structure for Li-O2 battery

PubMed Central

Cai, Kedi; Yang, Rui; Lang, Xiaoshi; Zhang, Qingguo; Wang, Zhenhua; He, Tieshi

2016-01-01

Gradient Mn-La-Pt catalysts with three-layered structure of manganese dioxide (MnO2), lanthanum oxide (La2O3), and Platinum (Pt) for Li-O2 battery are prepared in this study. The mass ratio of the catalysts is respectively 5:2:3, 4:2:4, and 3:2:5 (MnO2: La2O3: Pt) which is start from the side of the electrolyte. The relationship between morphology structure and electrochemical performance of gradient catalyst is investigated by energy dispersive spectrometry and constant current charge/discharge test. The Li-O2 battery based on gradient Mn-La-Pt catalysts shows high discharge specific capacity (2707 mAh g−1), specific energy density (8400 Wh kg−1) and long cycle life (56 cycles). The improvement of the Li-O2 battery discharge capacity is attributed to the gradient distribution of MnO2 and Pt and the involvement of La2O3 that can improve the energy density of the battery. More important, this work will also provide new ideas and methods for the research of other metal-air battery. PMID:27731340

Swarming Patterns in a Two-Dimensional Kinematic Model for Biological Groups

NASA Astrophysics Data System (ADS)

Topaz, Chad

2004-03-01

We construct a continuum model for the motion of biological organisms experiencing social interactions and study its pattern-forming behavior. The model takes the form of a conservation law in two spatial dimensions. Social interactions are modeled in the velocity term, which is nonlocal in the population density. The dynamics of the model may be uniquely decomposed into incompressible motion and potential motion. For the purely incompressible case, the model resembles that for fluid dynamical vortex patches. There exist solutions that have constant population density and compact support for all time. Numerical simulations produce rotating structures with circular cores and spiral arms, reminiscent of naturally observed swarms such as ant mills. For the purely potential case, the model resembles a nonlocal (forwards or backwards) porous media equation, describing aggregation or dispersion of the population. For the aggregative case, the population clumps into regions of high and low density with a predictable characteristic length scale that is confirmed by numerical simulations.

Flexible Semitransparent Energy Harvester with High Pressure Sensitivity and Power Density Based on Laterally Aligned PZT Single-Crystal Nanowires.

PubMed

Zhao, Quan-Liang; He, Guang-Ping; Di, Jie-Jian; Song, Wei-Li; Hou, Zhi-Ling; Tan, Pei-Pei; Wang, Da-Wei; Cao, Mao-Sheng

2017-07-26

A flexible semitransparent energy harvester is assembled based on laterally aligned Pb(Zr 0.52 Ti 0.48 )O 3 (PZT) single-crystal nanowires (NWs). Such a harvester presents the highest open-circuit voltage and a stable area power density of up to 10 V and 0.27 μW/cm 2 , respectively. A high pressure sensitivity of 0.14 V/kPa is obtained in the dynamic pressure sensing, much larger than the values reported in other energy harvesters based on piezoelectric single-crystal NWs. Furthermore, theoretical and finite element analyses also confirm that the piezoelectric voltage constant g 33 of PZT NWs is competitive to the lead-based bulk single crystals and ceramics, and the enhanced pressure sensitivity and power density are substantially linked to the flexible structure with laterally aligned PZT NWs. The energy harvester in this work holds great potential in flexible and transparent sensing and self-powered systems.

Volume and Surface Properties of a Bismuth-Containing Separating Nickel Melt

NASA Astrophysics Data System (ADS)

Filippov, K. S.

2017-11-01

The influence of a bismuth impurity on the properties of solid and liquid alloys in the concentration range that obeys Henry's law is considered. The structural and physicochemical properties, specifically, the density and the surface tension, of real melts are studied on relatively pure metals. The changes in the properties of the melts are estimated from changes in the temperature dependences of the density and the surface tension upon heating and cooling and in the concentration dependences of these parameters at a constant temperature. These dependences exhibit a correlation between the volume and surface properties of the melts: the density and the surface tension increase or decrease simultaneously. The introduction of bismuth in the nickel melt is accompanied by the appearance of a relatively strong compression effect (i.e., a decrease in the melt volume). At a certain bismuth content in the melt, the compression effect weakens because of the appearance of an excess phase or its associates and melt separation.

DFT-based ab initio MD simulation of the ionic conduction in doped ZrO₂ systems under epitaxial strain.

PubMed

Oka, M; Kamisaka, H; Fukumura, T; Hasegawa, T

2015-11-21

The oxygen ionic conduction in ZrO2 systems under tensile epitaxial strain was investigated by performing ab initio molecular dynamics (MD) calculations based on density functional theory (DFT) to elucidate the essential factors in the colossal ionic conductivity observed in the yttria stabilized ZrO2 (YSZ)/SrTiO3 heterostructure. Three factors were evaluated: lattice strain, oxygen vacancies, and dopants. Phonon calculations based on density functional perturbation theory (DFPT) were used to obtain the most stable structure for nondoped ZrO2 under 7% tensile strain along the a- and b-axes. This structure has the space group Pbcn, which is entirely different from that of cubic ZrO2, suggesting that previous ab initio MD calculations assuming cubic ZrO2 may have overestimated the ionic conductivity due to relaxation from the initial structure to the stable structure (Pbcn). Our MD calculations revealed that the ionic conductivity is enhanced only when tensile strain and oxygen vacancies are incorporated, although the presently obtained diffusion constant is far below the range for the colossal ionic conduction experimentally observed. The enhanced ionic conductivity is due to the combined effects of oxygen sublattice formation induced by strain and deformation of this sublattice by oxygen vacancies.

Theoretical study on interaction of cytochrome f and plastocyanin complex by a simple coarse-grained model with molecular crowding effect

NASA Astrophysics Data System (ADS)

Nakagawa, Satoshi; Kurniawan, Isman; Kodama, Koichi; Arwansyah, Muhammad Saleh; Kawaguchi, Kazutomo; Nagao, Hidemi

2018-03-01

We present a simple coarse-grained model with the molecular crowding effect in solvent to investigate the structure and dynamics of protein complexes including association and/or dissociation processes and investigate some physical properties such as the structure and the reaction rate from the viewpoint of the hydrophobic intermolecular interactions of protein complex. In the present coarse-grained model, a function depending upon the density of hydrophobic amino acid residues in a binding area of the complex is introduced, and the function involves the molecular crowding effect for the intermolecular interactions of hydrophobic amino acid residues between proteins. We propose a hydrophobic intermolecular potential energy between proteins by using the density-dependent function. The present coarse-grained model is applied to the complex of cytochrome f and plastocyanin by using the Langevin dynamics simulation to investigate some physical properties such as the complex structure, the electron transfer reaction rate constant from plastocyanin to cytochrome f and so on. We find that for proceeding the electron transfer reaction, the distance between metals in their active sites is necessary within about 18 Å. We discuss some typical complex structures formed in the present simulation in relation to the molecular crowding effect on hydrophobic interactions.

Studies of the pedestal structure and inter-ELM pedestal evolution in JET with the ITER-like wall

NASA Astrophysics Data System (ADS)

Maggi, C. F.; Frassinetti, L.; Horvath, L.; Lunniss, A.; Saarelma, S.; Wilson, H.; Flanagan, J.; Leyland, M.; Lupelli, I.; Pamela, S.; Urano, H.; Garzotti, L.; Lerche, E.; Nunes, I.; Rimini, F.; Contributors, JET

2017-11-01

The pedestal structure of type I ELMy H-modes has been analysed for JET with the ITER-like Wall (JET-ILW). The electron pressure pedestal width is independent of ρ * and increases proportionally to  √β pol,PED. Additional broadening of the width is observed, at constant β pol, PED, with increasing ν * and/or neutral gas injection and the contribution of atomic physics effects in setting the pedestal width cannot as yet be ruled out. Neutral penetration alone does not determine the shape of the edge density profile in JET-ILW. The ratio of electron density to electron temperature scale lengths in the edge transport barrier region, η e, is of order 2-3 within experimental uncertainties. Existing understanding, represented in the stationary linear peeling-ballooning mode stability and the EPED pedestal structure models, is extended to the dynamic evolution between ELM crashes in JET-ILW, in order to test the assumptions underlying these two models. The inter-ELM temporal evolution of the pedestal structure in JET-ILW is not unique, but depends on discharge conditions, such as heating power and gas injection levels. The strong reduction in p e,PED with increasing D 2 gas injection at high power is primarily due to clamping of \

RE-EXAMINING LARSON'S SCALING RELATIONSHIPS IN GALACTIC MOLECULAR CLOUDS

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

Heyer, Mark; Krawczyk, Coleman; Duval, Julia

The properties of Galactic molecular clouds tabulated by Solomon et al. (SRBY) are re-examined using the Boston University-FCRAO Galactic Ring Survey of {sup 13}CO J = 1-0 emission. These new data provide a lower opacity tracer of molecular clouds and improved angular and spectral resolution compared with previous surveys of molecular line emission along the Galactic Plane. We calculate giant molecular cloud (GMC) masses within the SRBY cloud boundaries assuming local thermodynamic equilibrium (LTE) conditions throughout the cloud and a constant H{sub 2} to {sup 13}CO abundance, while accounting for the variation of the {sup 12}C/{sup 13}C with galactocentric radius.more » The LTE-derived masses are typically five times smaller than the SRBY virial masses. The corresponding median mass surface density of molecular hydrogen for this sample is 42 M{sub sun} pc{sup -2}, which is significantly lower than the value derived by SRBY (median 206 M{sub sun} pc{sup -2}) that has been widely adopted by most models of cloud evolution and star formation. This discrepancy arises from both the extrapolation by SRBY of velocity dispersion, size, and CO luminosity to the 1 K antenna temperature isophote that likely overestimates the GMC masses and our assumption of constant {sup 13}CO abundance over the projected area of each cloud. Owing to the uncertainty of molecular abundances in the envelopes of clouds, the mass surface density of GMCs could be larger than the values derived from our {sup 13}CO measurements. From velocity dispersions derived from the {sup 13}CO data, we find that the coefficient of the cloud structure functions, v{sup 0} = {sigma}{sub v}/R {sup 1/2}, is not constant, as required to satisfy Larson's scaling relationships, but rather systematically varies with the surface density of the cloud as {approx}{sigma}{sup 0.5} as expected for clouds in self-gravitational equilibrium.« less

Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra

NASA Astrophysics Data System (ADS)

Shimada, Toru; Hasegawa, Takeshi

2017-10-01

The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pKa‧. The determination of pKa‧ is performed for various ionic strengths, which reveals the thermodynamic acid constant (pKa = 7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of - 1 and the blue form that of - 2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed.

Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra.

PubMed

Shimada, Toru; Hasegawa, Takeshi

2017-10-05

The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pK a '. The determination of pK a ' is performed for various ionic strengths, which reveals the thermodynamic acid constant (pK a =7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of -1 and the blue form that of -2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed. Copyright © 2017 Elsevier B.V. All rights reserved.

Effect of substrate thinning on the electronic transport characteristics of AlGaN/GaN HEMTs

NASA Astrophysics Data System (ADS)

Zhu, Hui; Meng, Xiao; Zheng, Xiang; Yang, Ying; Feng, Shiwei; Zhang, Yamin; Guo, Chunsheng

2018-07-01

We studied how substrate thinning affected the electronic transport characteristics of AlGaN/GaN HEMTs. By thinning their sapphire substrate from 460 μm to 80 μm, we varied the residual stress in these HEMTs. The thinned sample showed decreased drain-source current and occurrence of kink effect. Furthermore, shown by current transient measurements and time constant analysis, the detrapping behaviors of trap states shifted toward a larger time constant, and the detrapping behavior under the gate and in the gate-drain access region showed increased amplitude. By using pulsed current-voltage measurements, the thinned sample showed a positive shift of the threshold voltage, a decrease in peak transconductance, and an aggravation in current collapse, as compared with the thick one. The degradation of electrical behavior were associated with the structural degradation, as confirmed by the increase of pit density on the thinned sample surface.

Mechanical, electronic and thermodynamic properties of full Heusler compounds Fe2VX(X = Al, Ga)

NASA Astrophysics Data System (ADS)

Khalfa, M.; Khachai, H.; Chiker, F.; Baki, N.; Bougherara, K.; Yakoubi, A.; Murtaza, G.; Harmel, M.; Abu-Jafar, M. S.; Omran, S. Bin; Khenata, R.

2015-11-01

The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with X = Al and Ga), have been studied self consistently by employing state-of-the-art full-potential linearized approach of augmented plane wave plus local orbitals (FP-LAPW + lo) method. The exchange-correlation potential is treated with the local density and generalized gradient approximations (LDA and GGA). Our predicted ground state properties such as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA, and these results are in very good agreement with the available experimental and theoretical data. Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure and temperature in the ranges of 0-40 GPa and 0-1500 K using the quasi-harmonic Debye model. We have obtained successfully the variations of the heat capacities, primitive cell volume and volume expansion coefficient.

Microscopic Interpretation and Generalization of the Bloch-Torrey Equation for Diffusion Magnetic Resonance

PubMed Central

Seroussi, Inbar; Grebenkov, Denis S.; Pasternak, Ofer; Sochen, Nir

2017-01-01

In order to bridge microscopic molecular motion with macroscopic diffusion MR signal in complex structures, we propose a general stochastic model for molecular motion in a magnetic field. The Fokker-Planck equation of this model governs the probability density function describing the diffusion-magnetization propagator. From the propagator we derive a generalized version of the Bloch-Torrey equation and the relation to the random phase approach. This derivation does not require assumptions such as a spatially constant diffusion coefficient, or ad-hoc selection of a propagator. In particular, the boundary conditions that implicitly incorporate the microstructure into the diffusion MR signal can now be included explicitly through a spatially varying diffusion coefficient. While our generalization is reduced to the conventional Bloch-Torrey equation for piecewise constant diffusion coefficients, it also predicts scenarios in which an additional term to the equation is required to fully describe the MR signal. PMID:28242566

Challenges for semilocal density functionals with asymptotically nonvanishing potentials

NASA Astrophysics Data System (ADS)

Aschebrock, Thilo; Armiento, Rickard; Kümmel, Stephan

2017-08-01

The Becke-Johnson model potential [A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006), 10.1063/1.2213970] and the potential of the AK13 functional [R. Armiento and S. Kümmel, Phys. Rev. Lett. 111, 036402 (2013), 10.1103/PhysRevLett.111.036402] have been shown to mimic features of the exact Kohn-Sham exchange potential, such as step structures that are associated with shell closings and particle-number changes. A key element in the construction of these functionals is that the potential has a limiting value far outside a finite system that is a system-dependent constant rather than zero. We discuss a set of anomalous features in these functionals that are closely connected to the nonvanishing asymptotic potential. The findings constitute a formidable challenge for the future development of semilocal functionals based on the concept of a nonvanishing asymptotic constant.